- candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 violation=0.1 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 3.62, residual support = 17.5: O HA1 GLY 25 - HN GLY 25 2.90 +/- 0.02 99.999% * 98.4238% (0.91 3.62 17.55) = 100.000% kept HB2 SER 45 - HN GLY 25 26.59 +/- 0.29 0.000% * 0.4241% (0.71 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 23.08 +/- 0.52 0.000% * 0.0972% (0.16 0.02 0.02) = 0.000% HA THR 106 - HN GLY 25 42.56 +/- 7.60 0.000% * 0.4030% (0.67 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 41.86 +/- 7.51 0.000% * 0.2488% (0.41 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 82.95 +/- 8.83 0.000% * 0.4030% (0.67 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.907, support = 2.91, residual support = 17.5: O HA2 GLY 25 - HN GLY 25 2.30 +/- 0.03 92.419% * 99.5677% (0.91 2.91 17.55) = 99.980% kept O HA ALA 24 - HN GLY 25 3.49 +/- 0.05 7.581% * 0.2382% (0.32 0.02 19.01) = 0.020% HD3 PRO 17 - HN GLY 25 25.38 +/- 0.53 0.000% * 0.1941% (0.26 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.286, support = 4.96, residual support = 8.25: HG3 PRO 23 - HN GLY 25 4.28 +/- 0.13 99.118% * 95.8987% (0.29 4.96 8.25) = 99.990% kept HB2 LEU 71 - HN GLY 25 9.88 +/- 0.77 0.739% * 1.2268% (0.91 0.02 0.02) = 0.010% HB3 GLU- 19 - HN GLY 25 17.33 +/- 0.30 0.023% * 0.9565% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN GLY 25 13.83 +/- 0.32 0.089% * 0.1931% (0.14 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 25 18.67 +/- 0.56 0.015% * 0.3863% (0.29 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 25 21.13 +/- 0.29 0.007% * 0.7591% (0.56 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 25 20.63 +/- 0.60 0.008% * 0.3863% (0.29 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 25 29.83 +/- 2.48 0.001% * 0.1931% (0.14 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 6.6, residual support = 33.0: HN MET 26 - HN GLY 25 2.39 +/- 0.10 99.990% * 99.5656% (0.89 6.60 33.03) = 100.000% kept HN LYS+ 66 - HN GLY 25 11.14 +/- 0.20 0.010% * 0.0423% (0.13 0.02 0.02) = 0.000% HE21 GLN 49 - HN GLY 25 21.41 +/- 0.74 0.000% * 0.1771% (0.52 0.02 0.02) = 0.000% HZ2 TRP 117 - HN GLY 25 75.74 +/- 8.70 0.000% * 0.2149% (0.64 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 6 (0.63, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 4.51, residual support = 19.0: QB ALA 24 - HN GLY 25 3.01 +/- 0.12 98.619% * 99.5829% (0.74 4.51 19.01) = 99.998% kept QD1 LEU 31 - HN GLY 25 6.21 +/- 0.19 1.373% * 0.1701% (0.29 0.02 0.02) = 0.002% QD1 ILE 48 - HN GLY 25 14.69 +/- 0.71 0.008% * 0.2470% (0.41 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLY 25 20.24 +/- 0.29 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 5.48 A violated in 20 structures by 14.77 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.422, support = 2.51, residual support = 3.59: HA VAL 4 - HN GLY 25 4.61 +/- 0.15 48.446% * 52.9644% (0.77 4.59 6.57) = 54.584% kept HB2 SER 67 - HN GLY 25 4.67 +/- 0.38 46.138% * 46.2635% (0.92 3.38 9.87) = 45.406% HA LYS+ 69 - HN GLY 25 6.78 +/- 0.23 4.819% * 0.0852% (0.29 0.02 5.18) = 0.009% HA LYS+ 66 - HN GLY 25 10.14 +/- 0.22 0.427% * 0.1037% (0.35 0.02 0.02) = 0.001% HA ALA 65 - HN GLY 25 13.58 +/- 0.16 0.074% * 0.2307% (0.77 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 25 13.25 +/- 0.14 0.086% * 0.1238% (0.41 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLY 25 19.15 +/- 0.40 0.010% * 0.1344% (0.45 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 25 52.87 +/- 8.64 0.000% * 0.0942% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 2.49, residual support = 8.25: HA PRO 23 - HN GLY 25 3.55 +/- 0.13 99.961% * 95.1001% (0.83 2.49 8.25) = 100.000% kept HA LYS+ 20 - HN GLY 25 13.51 +/- 0.15 0.033% * 0.8515% (0.93 0.02 0.02) = 0.000% HB THR 10 - HN GLY 25 21.48 +/- 0.29 0.002% * 0.3501% (0.38 0.02 0.02) = 0.000% HA SER 45 - HN GLY 25 25.16 +/- 0.31 0.001% * 0.8497% (0.92 0.02 0.02) = 0.000% HA THR 41 - HN GLY 25 24.95 +/- 1.19 0.001% * 0.7387% (0.80 0.02 0.02) = 0.000% HB THR 11 - HN GLY 25 24.67 +/- 0.58 0.001% * 0.3196% (0.35 0.02 0.02) = 0.000% HA PHE 91 - HN GLY 25 30.14 +/- 1.12 0.000% * 0.8440% (0.92 0.02 0.02) = 0.000% HA TYR 100 - HN GLY 25 34.34 +/- 4.96 0.000% * 0.5849% (0.64 0.02 0.02) = 0.000% HA ASP- 93 - HN GLY 25 32.69 +/- 1.46 0.000% * 0.2123% (0.23 0.02 0.02) = 0.000% HA MET 96 - HN GLY 25 35.26 +/- 3.14 0.000% * 0.1491% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 10 (2.20, 8.13, 131.91 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 GLU- 3 - HN GLY 25 4.64 +/- 1.63 35.963% * 9.7103% (0.67 0.02 7.02) = 38.224% HB2 MET 26 - HN GLY 25 4.34 +/- 0.29 28.551% * 8.6506% (0.60 0.02 33.03) = 27.035% HG3 GLU- 3 - HN GLY 25 4.88 +/- 0.87 11.345% * 9.7103% (0.67 0.02 7.02) = 12.059% HG2 PRO 23 - HN GLY 25 5.19 +/- 0.11 10.091% * 9.1855% (0.64 0.02 8.25) = 10.146% HG LEU 68 - HN GLY 25 6.43 +/- 1.43 9.700% * 8.6506% (0.60 0.02 11.46) = 9.185% HB2 LEU 68 - HN GLY 25 6.26 +/- 0.99 4.333% * 7.0354% (0.49 0.02 11.46) = 3.337% HG3 GLU- 36 - HN GLY 25 19.12 +/- 0.82 0.004% * 13.2539% (0.92 0.02 0.02) = 0.006% HG3 GLU- 19 - HN GLY 25 17.50 +/- 0.47 0.007% * 7.0354% (0.49 0.02 0.02) = 0.005% HG2 GLN 49 - HN GLY 25 19.72 +/- 0.38 0.004% * 5.9952% (0.41 0.02 0.02) = 0.002% QG GLU- 89 - HN GLY 25 28.49 +/- 0.59 0.000% * 8.6506% (0.60 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 25 32.40 +/- 4.56 0.000% * 5.4975% (0.38 0.02 0.02) = 0.000% QG GLU- 98 - HN GLY 25 30.92 +/- 3.42 0.000% * 4.5614% (0.32 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 30.93 +/- 2.82 0.000% * 2.0633% (0.14 0.02 0.02) = 0.000% Peak unassigned. Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.4, residual support = 19.0: HN ALA 24 - HN GLY 25 2.68 +/- 0.08 99.991% * 99.1561% (0.67 6.40 19.01) = 100.000% kept HN ALA 65 - HN GLY 25 12.65 +/- 0.27 0.009% * 0.4117% (0.89 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 25 27.23 +/- 0.58 0.000% * 0.2245% (0.49 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 25 48.74 +/- 8.60 0.000% * 0.2077% (0.45 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.83, support = 3.86, residual support = 6.57: HN VAL 4 - HN GLY 25 5.52 +/- 0.08 99.814% * 98.4551% (0.83 3.86 6.57) = 99.999% kept HN LEU 50 - HN GLY 25 16.14 +/- 0.30 0.162% * 0.5680% (0.92 0.02 0.02) = 0.001% HN THR 11 - HN GLY 25 22.85 +/- 0.26 0.020% * 0.0770% (0.13 0.02 0.02) = 0.000% HN GLU- 98 - HN GLY 25 34.26 +/- 4.01 0.003% * 0.3223% (0.52 0.02 0.02) = 0.000% HN ASP- 104 - HN GLY 25 38.53 +/- 5.86 0.001% * 0.3223% (0.52 0.02 0.02) = 0.000% HN ARG+ 110 - HN GLY 25 51.80 +/- 8.53 0.000% * 0.2552% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.554, support = 0.0157, residual support = 7.73: HB3 SER 67 - HN GLY 25 5.75 +/- 0.63 77.293% * 11.5895% (0.71 0.02 9.87) = 78.317% kept HA LEU 68 - HN GLY 25 7.61 +/- 0.24 16.423% * 13.1545% (0.80 0.02 11.46) = 18.888% HB3 SER 27 - HN GLY 25 8.94 +/- 0.27 5.969% * 4.6806% (0.29 0.02 0.02) = 2.443% HA LYS+ 33 - HN GLY 25 15.67 +/- 0.28 0.206% * 13.9990% (0.85 0.02 0.02) = 0.253% HA VAL 38 - HN GLY 25 19.74 +/- 0.43 0.052% * 13.1545% (0.80 0.02 0.02) = 0.060% HA VAL 39 - HN GLY 25 21.91 +/- 0.38 0.028% * 7.3816% (0.45 0.02 0.02) = 0.018% HB3 SER 45 - HN GLY 25 26.14 +/- 0.46 0.009% * 13.1545% (0.80 0.02 0.02) = 0.011% HB THR 41 - HN GLY 25 24.16 +/- 0.41 0.015% * 6.2345% (0.38 0.02 0.02) = 0.008% QB SER 95 - HN GLY 25 31.34 +/- 2.63 0.004% * 6.2345% (0.38 0.02 0.02) = 0.002% HA1 GLY 108 - HN GLY 25 47.31 +/- 8.37 0.001% * 10.4169% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 15 structures by 0.41 A, eliminated. Peak unassigned. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 4.23, residual support = 7.01: HA GLU- 3 - HN GLY 25 4.21 +/- 0.25 66.217% * 97.3906% (0.92 4.24 7.02) = 99.854% kept HA MET 26 - HN GLY 25 4.73 +/- 0.12 33.033% * 0.2813% (0.56 0.02 33.03) = 0.144% HB THR 2 - HN GLY 25 9.24 +/- 0.37 0.592% * 0.2257% (0.45 0.02 0.02) = 0.002% HA LEU 71 - HN GLY 25 11.58 +/- 0.16 0.155% * 0.1156% (0.23 0.02 0.02) = 0.000% HB THR 85 - HN GLY 25 28.04 +/- 0.51 0.001% * 0.3873% (0.77 0.02 0.02) = 0.000% HA GLU- 101 - HN GLY 25 35.38 +/- 5.06 0.000% * 0.4281% (0.85 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 25 33.57 +/- 4.71 0.001% * 0.2257% (0.45 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 25 33.47 +/- 1.28 0.000% * 0.2257% (0.45 0.02 0.02) = 0.000% HA GLU- 94 - HN GLY 25 35.18 +/- 2.30 0.000% * 0.2813% (0.56 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 25 71.12 +/- 8.76 0.000% * 0.4387% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 3.55, residual support = 7.02: QB GLU- 3 - HN GLY 25 3.38 +/- 0.42 99.831% * 98.3155% (0.91 3.55 7.02) = 99.999% kept HB3 LYS+ 66 - HN GLY 25 11.50 +/- 0.27 0.087% * 0.4522% (0.74 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLY 25 12.90 +/- 0.61 0.043% * 0.4316% (0.71 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLY 25 15.34 +/- 0.29 0.014% * 0.3197% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 25 16.47 +/- 0.44 0.010% * 0.2371% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 25 15.94 +/- 0.25 0.012% * 0.1322% (0.22 0.02 0.02) = 0.000% HB3 MET 46 - HN GLY 25 19.89 +/- 0.27 0.003% * 0.1118% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 5.81, residual support = 44.7: O HA HIS 80 - HN ALA 81 2.19 +/- 0.00 100.000% *100.0000% (0.75 5.81 44.68) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.745, support = 4.38, residual support = 10.8: O QB ALA 81 - HN ALA 81 2.41 +/- 0.02 93.854% * 67.4977% (0.75 4.42 10.93) = 99.047% kept QG2 THR 10 - HN ALA 81 4.63 +/- 0.09 1.897% * 31.8494% (0.23 6.91 31.44) = 0.945% QG2 THR 11 - HN ALA 81 4.23 +/- 0.47 4.200% * 0.1300% (0.32 0.02 12.87) = 0.009% HG3 LYS+ 20 - HN ALA 81 9.76 +/- 0.47 0.023% * 0.0951% (0.23 0.02 0.02) = 0.000% HB3 LEU 50 - HN ALA 81 10.28 +/- 0.31 0.016% * 0.1060% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ALA 81 12.17 +/- 0.39 0.006% * 0.2158% (0.53 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 81 12.90 +/- 0.72 0.004% * 0.1060% (0.26 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 3.62, residual support = 12.9: HA THR 11 - HN ALA 81 3.66 +/- 0.17 98.916% * 99.2779% (0.94 3.62 12.87) = 99.995% kept HA MET 46 - HN ALA 81 8.01 +/- 0.08 0.934% * 0.4761% (0.82 0.02 0.30) = 0.005% HA PHE 51 - HN ALA 81 10.91 +/- 0.26 0.150% * 0.2460% (0.42 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 20 (0.85, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.919, support = 2.81, residual support = 3.0: QG2 ILE 9 - HN ALA 81 3.31 +/- 0.21 72.022% * 94.7158% (0.92 2.81 3.01) = 99.774% kept QG2 ILE 79 - HN ALA 81 4.10 +/- 0.30 21.707% * 0.5248% (0.72 0.02 1.40) = 0.167% QD1 ILE 9 - HN ALA 81 5.77 +/- 0.70 3.281% * 0.6867% (0.94 0.02 3.01) = 0.033% QG2 VAL 39 - HN ALA 81 6.12 +/- 0.48 2.009% * 0.6628% (0.91 0.02 0.02) = 0.019% QG1 VAL 84 - HN ALA 81 8.33 +/- 1.21 0.376% * 0.6807% (0.93 0.02 0.02) = 0.004% QG2 VAL 84 - HN ALA 81 9.56 +/- 0.69 0.139% * 0.5499% (0.75 0.02 0.02) = 0.001% QD1 LEU 50 - HN ALA 81 9.39 +/- 0.73 0.150% * 0.3613% (0.49 0.02 0.02) = 0.001% QD1 LEU 7 - HN ALA 81 8.99 +/- 0.39 0.192% * 0.2120% (0.29 0.02 0.02) = 0.001% QD1 LEU 68 - HN ALA 81 10.99 +/- 0.39 0.057% * 0.6159% (0.84 0.02 0.02) = 0.001% QD2 LEU 37 - HN ALA 81 10.89 +/- 0.52 0.060% * 0.5736% (0.79 0.02 0.02) = 0.001% HG LEU 71 - HN ALA 81 15.95 +/- 0.66 0.006% * 0.4165% (0.57 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 4.16, residual support = 10.9: O HA ALA 81 - HN ALA 81 2.94 +/- 0.00 99.752% * 99.2801% (0.89 4.16 10.93) = 99.999% kept HA LEU 50 - HN ALA 81 8.03 +/- 0.21 0.243% * 0.2259% (0.42 0.02 0.02) = 0.001% HA TYR 22 - HN ALA 81 15.07 +/- 0.29 0.005% * 0.4940% (0.92 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 6.99, residual support = 31.4: T HN THR 10 - HN ALA 81 3.04 +/- 0.14 99.968% * 99.9327% (0.89 6.99 31.44) = 100.000% kept HN LYS+ 58 - HN ALA 81 11.74 +/- 0.27 0.032% * 0.0673% (0.21 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 3.82, residual support = 12.9: QG1 VAL 82 - HN ALA 81 4.71 +/- 0.10 82.679% * 96.0749% (0.16 3.83 12.98) = 99.618% kept QD1 ILE 48 - HN ALA 81 6.21 +/- 0.30 16.539% * 1.7368% (0.57 0.02 5.42) = 0.360% QD1 LEU 31 - HN ALA 81 10.27 +/- 0.29 0.782% * 2.1883% (0.72 0.02 0.02) = 0.021% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.889, support = 5.11, residual support = 44.7: HB3 HIS 80 - HN ALA 81 4.55 +/- 0.01 95.016% * 97.7485% (0.89 5.11 44.68) = 99.992% kept QG MET 18 - HN ALA 81 7.62 +/- 0.50 4.610% * 0.1248% (0.29 0.02 0.02) = 0.006% HB3 TYR 5 - HN ALA 81 14.05 +/- 0.18 0.110% * 0.3090% (0.72 0.02 0.02) = 0.000% QB ASN 29 - HN ALA 81 14.66 +/- 0.31 0.086% * 0.3377% (0.79 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ALA 81 15.21 +/- 0.27 0.068% * 0.3626% (0.84 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 81 17.47 +/- 2.78 0.045% * 0.3507% (0.82 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ALA 81 17.09 +/- 1.27 0.038% * 0.3626% (0.84 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ALA 81 17.68 +/- 0.42 0.028% * 0.4043% (0.94 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.837, support = 0.0185, residual support = 11.9: HB THR 11 - HN ALA 81 6.16 +/- 0.59 85.709% * 15.3214% (0.91 0.02 12.87) = 92.309% kept HA THR 14 - HN ALA 81 9.87 +/- 0.51 5.477% * 8.9882% (0.53 0.02 0.02) = 3.460% HA LYS+ 20 - HN ALA 81 11.69 +/- 0.25 2.001% * 8.3527% (0.49 0.02 0.02) = 1.175% HA SER 45 - HN ALA 81 12.36 +/- 0.07 1.434% * 7.7277% (0.46 0.02 0.02) = 0.779% HA PHE 91 - HN ALA 81 12.72 +/- 0.71 1.183% * 7.1177% (0.42 0.02 0.02) = 0.592% HA ASP- 90 - HN ALA 81 12.71 +/- 0.94 1.305% * 5.9584% (0.35 0.02 0.02) = 0.546% HA THR 41 - HN ALA 81 12.51 +/- 0.41 1.349% * 3.9587% (0.23 0.02 0.02) = 0.375% HA THR 62 - HN ALA 81 13.11 +/- 0.29 1.030% * 3.9587% (0.23 0.02 0.02) = 0.287% HA ASP- 93 - HN ALA 81 16.26 +/- 0.76 0.287% * 13.7712% (0.82 0.02 0.02) = 0.277% HA PRO 23 - HN ALA 81 18.05 +/- 0.24 0.147% * 12.7125% (0.75 0.02 0.02) = 0.131% HA MET 96 - HN ALA 81 20.61 +/- 1.91 0.079% * 12.1328% (0.72 0.02 0.02) = 0.068% Distance limit 5.37 A violated in 18 structures by 0.87 A, eliminated. Peak unassigned. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.0191, residual support = 0.0191: HN TYR 22 - HN ALA 81 14.17 +/- 0.27 77.219% * 86.6072% (0.94 0.02 0.02) = 95.637% kept HN GLU- 94 - HN ALA 81 17.56 +/- 1.22 22.781% * 13.3928% (0.15 0.02 0.02) = 4.363% Distance limit 5.07 A violated in 20 structures by 9.10 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 5.36, residual support = 44.7: T HN HIS 80 - HN ALA 81 4.35 +/- 0.02 99.850% * 99.4484% (0.87 5.36 44.68) = 100.000% kept HN GLY 76 - HN ALA 81 14.14 +/- 0.21 0.085% * 0.2599% (0.61 0.02 0.02) = 0.000% HN ASP- 6 - HN ALA 81 14.81 +/- 0.13 0.064% * 0.2917% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 2.93, residual support = 31.4: HA THR 10 - HN ALA 81 4.84 +/- 0.18 67.447% * 98.2861% (0.65 2.94 31.44) = 99.780% kept HA ILE 79 - HN ALA 81 5.82 +/- 0.02 22.513% * 0.3323% (0.32 0.02 1.40) = 0.113% HA ASN 12 - HN ALA 81 7.17 +/- 0.16 6.547% * 0.9720% (0.94 0.02 0.02) = 0.096% HA GLN 49 - HN ALA 81 8.00 +/- 0.09 3.354% * 0.2169% (0.21 0.02 10.53) = 0.011% HA ASP- 54 - HN ALA 81 13.69 +/- 0.54 0.139% * 0.1928% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.842, support = 6.24, residual support = 44.7: HD2 HIS 80 - HN ALA 81 5.22 +/- 0.07 74.307% * 99.8123% (0.84 6.24 44.68) = 99.935% kept QE PHE 51 - HN ALA 81 6.24 +/- 0.19 25.693% * 0.1877% (0.49 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 5.15, residual support = 44.7: HB2 HIS 80 - HN ALA 81 4.24 +/- 0.03 99.457% * 99.5297% (0.94 5.15 44.68) = 99.999% kept QB TYR 77 - HN ALA 81 10.15 +/- 0.13 0.530% * 0.2195% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN ALA 81 19.01 +/- 0.58 0.012% * 0.2508% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 1.0, residual support = 7.52: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 100.000% * 99.0794% (0.78 1.00 7.52) = 100.000% kept QD PHE 91 - HE1 TRP 117 54.18 +/- 8.46 0.000% * 0.9206% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 100.000% * 96.5666% (0.80 1.00 7.52) = 100.000% kept HE21 GLN 49 - HE1 TRP 117 66.08 +/- 9.64 0.000% * 1.9443% (0.80 0.02 0.02) = 0.000% HN MET 26 - HE1 TRP 117 73.07 +/- 8.99 0.000% * 1.4892% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 0.965, residual support = 2.77: O HA LYS+ 120 - HN LYS+ 120 2.52 +/- 0.25 34.205% * 75.9253% (0.54 1.50 4.30) = 64.316% kept O HA LYS+ 119 - HN LYS+ 120 2.24 +/- 0.04 65.795% * 21.9005% (0.24 1.00 0.35) = 35.684% HA THR 106 - HN LYS+ 120 43.98 +/- 2.21 0.000% * 1.0123% (0.54 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 120 71.65 +/- 7.82 0.000% * 0.8017% (0.43 0.02 0.02) = 0.000% HA1 GLY 25 - HN LYS+ 120 82.28 +/- 9.53 0.000% * 0.3602% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 43 (1.70, 7.92, 128.60 ppm): 9 chemical-shift based assignments, quality = 0.405, support = 1.73, residual support = 4.3: O QB LYS+ 120 - HN LYS+ 120 2.46 +/- 0.32 89.550% * 91.0354% (0.41 1.74 4.30) = 99.866% kept QB LYS+ 119 - HN LYS+ 120 3.67 +/- 0.26 10.450% * 1.0481% (0.41 0.02 0.35) = 0.134% QD LYS+ 109 - HN LYS+ 120 32.01 +/- 2.13 0.000% * 1.4530% (0.56 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 58.69 +/- 9.56 0.000% * 1.2973% (0.50 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 60.95 +/- 5.72 0.000% * 0.7192% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 71.39 +/-10.17 0.000% * 0.7264% (0.28 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 70.23 +/- 8.20 0.000% * 0.8524% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 120 78.56 +/- 9.06 0.000% * 1.4629% (0.57 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 120 81.85 +/- 7.70 0.000% * 1.4054% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (1.33, 7.92, 128.60 ppm): 11 chemical-shift based assignments, quality = 0.604, support = 1.74, residual support = 4.3: QG LYS+ 120 - HN LYS+ 120 3.69 +/- 0.47 100.000% * 93.2160% (0.60 1.74 4.30) = 100.000% kept QG LYS+ 109 - HN LYS+ 120 31.18 +/- 1.06 0.000% * 0.3432% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 60.95 +/- 5.72 0.000% * 0.9854% (0.56 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 120 70.90 +/- 7.00 0.000% * 1.0732% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 120 73.12 +/- 6.94 0.000% * 0.9973% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 120 79.11 +/- 8.61 0.000% * 1.0519% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 120 74.14 +/- 6.71 0.000% * 0.7194% (0.41 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 120 76.98 +/- 9.76 0.000% * 0.7194% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 69.88 +/- 8.70 0.000% * 0.3432% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 120 77.69 +/- 7.42 0.000% * 0.3793% (0.21 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 120 76.19 +/- 6.87 0.000% * 0.1716% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 7.18, residual support = 40.8: O HA ILE 79 - HN HIS 80 2.23 +/- 0.00 99.891% * 99.1998% (0.65 7.18 40.80) = 100.000% kept HA THR 10 - HN HIS 80 7.35 +/- 0.10 0.079% * 0.2709% (0.64 0.02 19.55) = 0.000% HA ASN 12 - HN HIS 80 9.37 +/- 0.11 0.018% * 0.1507% (0.36 0.02 14.41) = 0.000% HA ASP- 54 - HN HIS 80 11.32 +/- 0.36 0.006% * 0.2392% (0.57 0.02 0.02) = 0.000% HA ASP- 83 - HN HIS 80 11.29 +/- 0.05 0.006% * 0.1394% (0.33 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 6.12, residual support = 84.8: O HB2 HIS 80 - HN HIS 80 2.73 +/- 0.03 99.678% * 99.4732% (0.67 6.12 84.82) = 99.999% kept QB TYR 77 - HN HIS 80 7.16 +/- 0.14 0.311% * 0.2254% (0.47 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN HIS 80 15.52 +/- 0.53 0.003% * 0.2508% (0.52 0.02 0.02) = 0.000% HA ARG+ 74 - HN HIS 80 13.35 +/- 0.39 0.007% * 0.0506% (0.10 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 5.31, residual support = 84.8: O HB3 HIS 80 - HN HIS 80 2.60 +/- 0.05 99.942% * 97.9467% (0.67 5.31 84.82) = 100.000% kept QG MET 18 - HN HIS 80 9.94 +/- 0.47 0.033% * 0.1531% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN HIS 80 11.71 +/- 0.14 0.012% * 0.3230% (0.59 0.02 0.02) = 0.000% HB3 ASP- 6 - HN HIS 80 13.71 +/- 0.30 0.005% * 0.2981% (0.54 0.02 0.02) = 0.000% QB ASN 29 - HN HIS 80 13.86 +/- 0.34 0.004% * 0.2704% (0.49 0.02 0.02) = 0.000% HB3 ASP- 75 - HN HIS 80 15.14 +/- 0.34 0.003% * 0.3649% (0.66 0.02 0.02) = 0.000% HB3 ASP- 93 - HN HIS 80 19.13 +/- 1.55 0.001% * 0.3593% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HN HIS 80 20.20 +/- 2.59 0.001% * 0.2845% (0.52 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.587, support = 5.72, residual support = 40.8: QD1 ILE 79 - HN HIS 80 3.81 +/- 0.66 66.166% * 98.2331% (0.59 5.72 40.80) = 99.928% kept QG2 ILE 48 - HN HIS 80 4.79 +/- 0.36 19.471% * 0.0987% (0.17 0.02 0.02) = 0.030% QD1 LEU 57 - HN HIS 80 7.23 +/- 0.72 2.803% * 0.3435% (0.59 0.02 0.02) = 0.015% QD2 LEU 35 - HN HIS 80 5.82 +/- 0.67 7.544% * 0.1222% (0.21 0.02 0.02) = 0.014% QG2 VAL 73 - HN HIS 80 7.68 +/- 0.55 1.319% * 0.3307% (0.57 0.02 0.02) = 0.007% QG1 VAL 82 - HN HIS 80 6.67 +/- 0.14 2.668% * 0.1628% (0.28 0.02 3.62) = 0.007% QG2 VAL 4 - HN HIS 80 15.75 +/- 0.18 0.016% * 0.3435% (0.59 0.02 0.02) = 0.000% QG1 VAL 4 - HN HIS 80 16.14 +/- 0.18 0.014% * 0.3655% (0.63 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.303, support = 3.41, residual support = 25.2: QE PHE 51 - HN HIS 80 3.24 +/- 0.53 94.060% * 98.7788% (0.30 3.41 25.20) = 99.922% kept HD2 HIS 80 - HN HIS 80 5.41 +/- 0.03 5.940% * 1.2212% (0.64 0.02 84.82) = 0.078% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 51 (0.84, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.671, support = 5.72, residual support = 40.8: QG2 ILE 79 - HN HIS 80 3.71 +/- 0.28 74.315% * 97.5741% (0.67 5.72 40.80) = 99.943% kept QG2 ILE 9 - HN HIS 80 5.87 +/- 0.26 5.183% * 0.3178% (0.63 0.02 0.02) = 0.023% QD2 LEU 61 - HN HIS 80 5.25 +/- 0.65 12.187% * 0.0858% (0.17 0.02 0.02) = 0.014% QD1 ILE 9 - HN HIS 80 7.16 +/- 1.21 2.555% * 0.2875% (0.57 0.02 0.02) = 0.010% QD1 LEU 50 - HN HIS 80 6.13 +/- 0.65 4.568% * 0.0766% (0.15 0.02 2.22) = 0.005% QG2 VAL 39 - HN HIS 80 9.29 +/- 0.48 0.325% * 0.3256% (0.64 0.02 0.02) = 0.001% QG1 VAL 84 - HN HIS 80 9.57 +/- 1.13 0.319% * 0.3087% (0.61 0.02 0.02) = 0.001% QD1 LEU 68 - HN HIS 80 9.32 +/- 0.39 0.309% * 0.1949% (0.38 0.02 0.02) = 0.001% QG2 VAL 84 - HN HIS 80 10.71 +/- 0.76 0.149% * 0.3435% (0.68 0.02 0.02) = 0.001% HG LEU 71 - HN HIS 80 12.83 +/- 0.58 0.046% * 0.3178% (0.63 0.02 0.02) = 0.000% QD2 LEU 37 - HN HIS 80 12.94 +/- 0.50 0.044% * 0.1676% (0.33 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 1.22, residual support = 2.21: HA LEU 50 - HN HIS 80 3.80 +/- 0.22 84.053% * 97.8717% (0.65 1.23 2.22) = 99.744% kept HA ALA 81 - HN HIS 80 5.04 +/- 0.03 15.917% * 1.3237% (0.54 0.02 44.68) = 0.255% HA TYR 22 - HN HIS 80 14.41 +/- 0.32 0.030% * 0.8046% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 7.52, residual support = 78.0: T HN GLN 49 - HN HIS 80 2.45 +/- 0.07 100.000% *100.0000% (0.19 7.52 77.96) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.588, support = 4.52, residual support = 25.2: QD PHE 51 - HN HIS 80 3.70 +/- 0.24 99.883% * 99.4929% (0.59 4.52 25.20) = 99.999% kept QD TYR 5 - HN HIS 80 11.55 +/- 0.33 0.117% * 0.5071% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 5.36, residual support = 44.7: T HN ALA 81 - HN HIS 80 4.35 +/- 0.02 99.970% * 99.5859% (0.61 5.36 44.68) = 100.000% kept HN SER 67 - HN HIS 80 16.88 +/- 0.45 0.030% * 0.4141% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 5.65, residual support = 84.8: O HA HIS 80 - HN HIS 80 2.92 +/- 0.00 100.000% *100.0000% (0.61 5.65 84.82) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.27, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.614, support = 6.31, residual support = 40.0: HG13 ILE 79 - HN HIS 80 2.73 +/- 0.53 92.248% * 74.1506% (0.63 6.43 40.80) = 98.137% kept QG2 THR 10 - HN HIS 80 4.75 +/- 0.08 5.273% * 24.5773% (0.50 2.66 19.55) = 1.859% HG LEU 50 - HN HIS 80 6.80 +/- 0.41 0.503% * 0.2166% (0.59 0.02 2.22) = 0.002% HG12 ILE 48 - HN HIS 80 6.93 +/- 0.99 1.642% * 0.0437% (0.12 0.02 0.02) = 0.001% HG LEU 31 - HN HIS 80 9.21 +/- 0.54 0.108% * 0.1716% (0.47 0.02 0.02) = 0.000% HB3 LEU 31 - HN HIS 80 9.83 +/- 0.84 0.076% * 0.1515% (0.41 0.02 0.02) = 0.000% HB3 LEU 61 - HN HIS 80 8.79 +/- 0.41 0.136% * 0.0556% (0.15 0.02 0.02) = 0.000% QG LYS+ 21 - HN HIS 80 14.14 +/- 0.19 0.007% * 0.1120% (0.30 0.02 0.02) = 0.000% QG LYS+ 92 - HN HIS 80 15.92 +/- 1.86 0.005% * 0.0494% (0.13 0.02 0.02) = 0.000% QG LYS+ 99 - HN HIS 80 20.43 +/- 2.45 0.001% * 0.2306% (0.63 0.02 0.02) = 0.000% QB ALA 116 - HN HIS 80 52.10 +/- 5.88 0.000% * 0.2410% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.74, residual support = 78.0: HB2 GLN 49 - HN HIS 80 3.29 +/- 0.22 99.664% * 98.7403% (0.65 4.74 77.96) = 99.999% kept HG2 MET 46 - HN HIS 80 9.39 +/- 0.75 0.222% * 0.1774% (0.28 0.02 0.02) = 0.000% HB VAL 84 - HN HIS 80 12.26 +/- 0.68 0.043% * 0.3871% (0.61 0.02 0.02) = 0.000% HB3 TYR 22 - HN HIS 80 12.01 +/- 0.57 0.046% * 0.3605% (0.57 0.02 0.02) = 0.000% HG2 GLU- 19 - HN HIS 80 13.77 +/- 0.53 0.021% * 0.2271% (0.36 0.02 0.02) = 0.000% QG GLU- 94 - HN HIS 80 18.83 +/- 2.37 0.004% * 0.1076% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 1.84, residual support = 1.84: HA ILE 9 - HN ILE 79 3.92 +/- 0.20 100.000% *100.0000% (0.80 1.84 1.84) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 61 (1.78, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.235, support = 6.59, residual support = 28.0: QG2 THR 10 - HN ILE 79 2.96 +/- 0.24 70.081% * 93.9652% (0.24 6.60 28.03) = 99.832% kept QB ARG+ 78 - HN ILE 79 3.44 +/- 0.28 29.738% * 0.3680% (0.30 0.02 62.64) = 0.166% HD2 LYS+ 20 - HN ILE 79 9.97 +/- 0.37 0.052% * 1.0410% (0.86 0.02 0.02) = 0.001% HB2 LEU 61 - HN ILE 79 10.81 +/- 0.27 0.033% * 1.0763% (0.89 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 79 10.22 +/- 0.31 0.047% * 0.5421% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN ILE 79 11.58 +/- 1.19 0.024% * 0.4435% (0.37 0.02 0.02) = 0.000% HB3 LEU 71 - HN ILE 79 12.04 +/- 0.34 0.017% * 0.1889% (0.16 0.02 0.02) = 0.000% QB GLU- 3 - HN ILE 79 16.42 +/- 0.28 0.003% * 0.7833% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ILE 79 19.02 +/- 0.36 0.001% * 1.0204% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ILE 79 14.92 +/- 0.54 0.005% * 0.1664% (0.14 0.02 0.02) = 0.000% QB LYS+ 109 - HN ILE 79 37.68 +/- 5.73 0.000% * 0.4049% (0.33 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.46, 9.19, 127.38 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 5.74, residual support = 24.4: QG2 THR 10 - HN ILE 79 2.96 +/- 0.24 74.590% * 62.6117% (0.88 6.60 28.03) = 86.997% kept HG2 ARG+ 78 - HN ILE 79 3.85 +/- 0.45 18.842% * 36.9916% (0.61 5.64 62.64) = 12.983% HG12 ILE 79 - HN ILE 79 4.69 +/- 0.13 5.158% * 0.1764% (0.82 0.02 152.34) = 0.017% HG13 ILE 9 - HN ILE 79 6.24 +/- 0.81 1.344% * 0.1082% (0.50 0.02 1.84) = 0.003% HB3 LYS+ 58 - HN ILE 79 10.22 +/- 0.31 0.049% * 0.0335% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 79 12.19 +/- 0.61 0.018% * 0.0786% (0.37 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 7.05, residual support = 62.6: O HA ARG+ 78 - HN ILE 79 2.30 +/- 0.05 100.000% *100.0000% (0.82 7.05 62.64) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.823, support = 7.37, residual support = 152.3: QG2 ILE 79 - HN ILE 79 2.36 +/- 0.24 95.316% * 97.7847% (0.82 7.37 152.34) = 99.989% kept QD1 ILE 9 - HN ILE 79 5.38 +/- 1.27 2.383% * 0.2720% (0.84 0.02 1.84) = 0.007% QG2 ILE 9 - HN ILE 79 5.40 +/- 0.19 0.731% * 0.2850% (0.88 0.02 1.84) = 0.002% QD1 LEU 50 - HN ILE 79 5.79 +/- 1.03 0.759% * 0.0981% (0.30 0.02 0.02) = 0.001% QD1 LEU 7 - HN ILE 79 5.66 +/- 0.27 0.623% * 0.0503% (0.16 0.02 0.35) = 0.000% QD1 LEU 68 - HN ILE 79 8.65 +/- 0.39 0.048% * 0.2088% (0.65 0.02 0.02) = 0.000% QD2 LEU 61 - HN ILE 79 7.50 +/- 0.51 0.113% * 0.0444% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 79 10.78 +/- 0.40 0.012% * 0.2869% (0.89 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 79 12.82 +/- 1.18 0.005% * 0.2818% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 79 12.93 +/- 0.90 0.004% * 0.1860% (0.58 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 79 13.63 +/- 0.58 0.003% * 0.2302% (0.71 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 79 14.02 +/- 0.74 0.003% * 0.2720% (0.84 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 7.66, residual support = 152.3: O HB ILE 79 - HN ILE 79 2.84 +/- 0.26 98.220% * 97.8448% (0.89 7.66 152.34) = 99.997% kept QB MET 18 - HN ILE 79 6.40 +/- 0.24 0.862% * 0.2422% (0.84 0.02 0.02) = 0.002% HB ILE 9 - HN ILE 79 6.62 +/- 0.20 0.706% * 0.1148% (0.40 0.02 1.84) = 0.001% HG3 GLN 49 - HN ILE 79 9.80 +/- 0.18 0.065% * 0.1450% (0.50 0.02 5.04) = 0.000% HB2 GLU- 19 - HN ILE 79 9.50 +/- 0.47 0.082% * 0.0570% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 79 11.63 +/- 0.29 0.023% * 0.1553% (0.54 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 79 12.99 +/- 0.51 0.013% * 0.2221% (0.77 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 79 12.70 +/- 0.24 0.014% * 0.1759% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 12.69 +/- 0.61 0.015% * 0.0395% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 79 22.82 +/- 2.63 0.001% * 0.2555% (0.89 0.02 0.02) = 0.000% QG MET 96 - HN ILE 79 23.45 +/- 2.78 0.000% * 0.1957% (0.68 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 79 26.37 +/- 3.35 0.000% * 0.2139% (0.74 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 25.08 +/- 3.51 0.000% * 0.0873% (0.30 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 57.28 +/- 6.21 0.000% * 0.2510% (0.87 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 67 (1.29, 9.19, 127.38 ppm): 10 chemical-shift based assignments, quality = 0.701, support = 6.6, residual support = 28.0: QG2 THR 10 - HN ILE 79 2.96 +/- 0.24 90.277% * 97.6157% (0.70 6.60 28.03) = 99.971% kept HG13 ILE 79 - HN ILE 79 4.42 +/- 0.10 8.947% * 0.2728% (0.65 0.02 152.34) = 0.028% HG LEU 50 - HN ILE 79 7.14 +/- 0.52 0.561% * 0.0836% (0.20 0.02 0.02) = 0.001% HB3 LEU 31 - HN ILE 79 10.05 +/- 0.65 0.072% * 0.3682% (0.87 0.02 0.02) = 0.000% HG12 ILE 48 - HN ILE 79 10.41 +/- 1.27 0.075% * 0.3008% (0.71 0.02 0.02) = 0.000% QG LYS+ 21 - HN ILE 79 10.88 +/- 0.26 0.041% * 0.3748% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 79 11.86 +/- 0.41 0.025% * 0.1544% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - HN ILE 79 19.30 +/- 1.59 0.002% * 0.3138% (0.74 0.02 0.02) = 0.000% QG LYS+ 99 - HN ILE 79 22.46 +/- 2.71 0.001% * 0.2728% (0.65 0.02 0.02) = 0.000% QB ALA 116 - HN ILE 79 53.15 +/- 5.57 0.000% * 0.2430% (0.58 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 4.39, residual support = 46.4: HG3 ARG+ 78 - HN ILE 79 2.93 +/- 0.40 52.507% * 71.0003% (0.86 5.93 62.64) = 74.025% kept QG2 THR 10 - HN ILE 79 2.96 +/- 0.24 47.039% * 27.8079% (0.30 6.60 28.03) = 25.973% HB3 LYS+ 20 - HN ILE 79 7.47 +/- 0.31 0.199% * 0.2395% (0.86 0.02 0.02) = 0.001% QG2 THR 14 - HN ILE 79 9.68 +/- 1.51 0.065% * 0.2476% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ILE 79 8.54 +/- 0.45 0.086% * 0.1020% (0.37 0.02 0.02) = 0.000% QG2 THR 11 - HN ILE 79 8.75 +/- 0.51 0.079% * 0.0766% (0.28 0.02 0.02) = 0.000% HB3 LEU 68 - HN ILE 79 11.10 +/- 0.66 0.019% * 0.2395% (0.86 0.02 0.02) = 0.000% QG2 THR 2 - HN ILE 79 15.48 +/- 1.34 0.003% * 0.2482% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ILE 79 13.88 +/- 0.30 0.005% * 0.0383% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.63, residual support = 6.42: T HN GLU- 8 - HN ILE 79 2.59 +/- 0.21 99.894% * 96.0197% (0.68 2.63 6.42) = 100.000% kept HN ASP- 54 - HN ILE 79 8.46 +/- 0.36 0.098% * 0.1888% (0.18 0.02 0.02) = 0.000% T HN LEU 71 - HN ILE 79 13.91 +/- 0.30 0.005% * 0.6552% (0.61 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 79 15.53 +/- 0.33 0.002% * 0.3921% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 79 21.42 +/- 0.70 0.000% * 0.9538% (0.89 0.02 0.02) = 0.000% HN THR 106 - HN ILE 79 34.09 +/- 4.93 0.000% * 0.8554% (0.80 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 79 71.45 +/- 6.83 0.000% * 0.9349% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 6.16, residual support = 152.2: QD1 ILE 79 - HN ILE 79 4.42 +/- 0.20 69.550% * 98.4654% (0.88 6.17 152.34) = 99.944% kept QG2 VAL 73 - HN ILE 79 6.44 +/- 0.39 7.606% * 0.3158% (0.87 0.02 0.02) = 0.035% QD2 LEU 35 - HN ILE 79 5.47 +/- 0.41 21.377% * 0.0497% (0.14 0.02 0.02) = 0.016% QD1 LEU 57 - HN ILE 79 10.17 +/- 0.66 0.532% * 0.3193% (0.88 0.02 0.02) = 0.002% QG1 VAL 82 - HN ILE 79 9.43 +/- 0.15 0.748% * 0.2084% (0.58 0.02 0.02) = 0.002% QG2 VAL 4 - HN ILE 79 13.02 +/- 0.30 0.107% * 0.3193% (0.88 0.02 0.02) = 0.001% QG1 VAL 4 - HN ILE 79 13.68 +/- 0.20 0.080% * 0.3221% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 7.44, residual support = 152.3: O HA ILE 79 - HN ILE 79 2.93 +/- 0.00 98.822% * 99.2275% (0.86 7.44 152.34) = 99.997% kept HA THR 10 - HN ILE 79 6.30 +/- 0.23 1.043% * 0.2615% (0.84 0.02 28.03) = 0.003% HA ASP- 54 - HN ILE 79 9.41 +/- 0.46 0.095% * 0.2309% (0.74 0.02 0.02) = 0.000% HA ASN 12 - HN ILE 79 11.16 +/- 0.23 0.033% * 0.1455% (0.47 0.02 0.02) = 0.000% HA ASP- 83 - HN ILE 79 14.34 +/- 0.10 0.007% * 0.1346% (0.43 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 4.68, residual support = 28.0: T HN THR 10 - HN ILE 79 4.01 +/- 0.20 100.000% *100.0000% (0.61 4.68 28.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (1.89, 9.19, 127.38 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 39 - HN ILE 79 12.37 +/- 0.46 16.339% * 13.6847% (0.71 0.02 0.02) = 37.215% HB3 GLN 56 - HN ILE 79 11.09 +/- 0.16 30.874% * 3.3821% (0.18 0.02 0.02) = 17.380% QB GLU- 60 - HN ILE 79 12.58 +/- 0.34 14.675% * 5.2748% (0.28 0.02 0.02) = 12.884% HB2 LYS+ 58 - HN ILE 79 11.60 +/- 0.33 23.845% * 2.3129% (0.12 0.02 0.02) = 9.179% HB3 LYS+ 33 - HN ILE 79 15.46 +/- 0.28 4.237% * 12.4100% (0.65 0.02 0.02) = 8.751% QB GLU- 89 - HN ILE 79 17.50 +/- 0.65 2.041% * 14.8244% (0.77 0.02 0.02) = 5.037% HB2 LYS+ 69 - HN ILE 79 15.33 +/- 0.50 4.516% * 5.8296% (0.30 0.02 0.02) = 4.382% HB2 LYS+ 66 - HN ILE 79 17.54 +/- 0.32 1.989% * 8.3186% (0.43 0.02 0.02) = 2.754% QB GLU- 101 - HN ILE 79 25.07 +/- 2.92 0.326% * 16.4931% (0.86 0.02 0.02) = 0.895% QB GLU- 94 - HN ILE 79 21.29 +/- 2.17 0.787% * 6.4141% (0.33 0.02 0.02) = 0.840% QB GLU- 98 - HN ILE 79 23.57 +/- 1.66 0.371% * 11.0557% (0.58 0.02 0.02) = 0.682% Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.451, support = 0.0101, residual support = 0.0101: HA THR 11 - HN ILE 79 8.71 +/- 0.18 33.986% * 43.0114% (0.89 0.02 0.02) = 50.691% kept HA PHE 51 - HN ILE 79 7.84 +/- 0.16 63.566% * 20.9825% (0.43 0.02 7.07) = 46.252% HA MET 46 - HN ILE 79 13.49 +/- 0.11 2.449% * 36.0061% (0.74 0.02 0.02) = 3.057% Distance limit 5.50 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (7.57, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (7.55, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (7.99, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (7.49, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.66, residual support = 86.4: O HA MET 46 - HN ARG+ 47 2.29 +/- 0.03 99.907% * 99.8473% (0.37 6.66 86.41) = 100.000% kept HA THR 11 - HN ARG+ 47 7.38 +/- 0.31 0.093% * 0.1527% (0.19 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.5, residual support = 207.2: O HB2 ARG+ 47 - HN ARG+ 47 2.62 +/- 0.52 99.880% * 96.6513% (0.48 6.50 207.17) = 100.000% kept QG2 THR 10 - HN ARG+ 47 9.88 +/- 0.09 0.061% * 0.2238% (0.36 0.02 0.02) = 0.000% QD LYS+ 92 - HN ARG+ 47 12.25 +/- 0.98 0.015% * 0.3430% (0.56 0.02 0.02) = 0.000% HB2 LEU 7 - HN ARG+ 47 13.72 +/- 0.29 0.008% * 0.3515% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.64 +/- 0.51 0.005% * 0.3702% (0.60 0.02 0.02) = 0.000% HG LEU 7 - HN ARG+ 47 14.56 +/- 0.68 0.007% * 0.2975% (0.48 0.02 0.02) = 0.000% QD LYS+ 99 - HN ARG+ 47 14.33 +/- 2.47 0.009% * 0.2254% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 47 14.12 +/- 0.41 0.007% * 0.1955% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 47 15.32 +/- 0.33 0.004% * 0.2254% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 47 16.64 +/- 0.46 0.003% * 0.1268% (0.21 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 60.65 +/- 6.93 0.000% * 0.3683% (0.60 0.02 0.02) = 0.000% QB LYS+ 118 - HN ARG+ 47 56.94 +/- 6.47 0.000% * 0.2698% (0.44 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 64.57 +/- 7.02 0.000% * 0.3515% (0.57 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.53, 9.06, 127.03 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 32 - HN ARG+ 47 8.47 +/- 0.29 50.595% * 10.5940% (0.37 0.02 0.02) = 48.038% QG2 THR 10 - HN ARG+ 47 9.88 +/- 0.09 20.084% * 15.7600% (0.54 0.02 0.02) = 28.368% HG LEU 61 - HN ARG+ 47 10.12 +/- 0.79 18.817% * 10.5940% (0.37 0.02 0.02) = 17.866% HG12 ILE 9 - HN ARG+ 47 12.13 +/- 0.76 6.252% * 3.4566% (0.12 0.02 0.02) = 1.937% HD3 LYS+ 20 - HN ARG+ 47 14.92 +/- 0.71 1.771% * 10.5940% (0.37 0.02 0.02) = 1.681% HB3 LYS+ 58 - HN ARG+ 47 14.64 +/- 0.51 1.925% * 8.4823% (0.29 0.02 0.02) = 1.464% QD LYS+ 21 - HN ARG+ 47 18.95 +/- 0.35 0.407% * 14.5893% (0.50 0.02 0.02) = 0.532% HB3 LYS+ 69 - HN ARG+ 47 22.43 +/- 0.53 0.149% * 8.5019% (0.29 0.02 0.02) = 0.113% QD LYS+ 118 - HN ARG+ 47 58.39 +/- 6.66 0.001% * 17.4278% (0.60 0.02 0.02) = 0.001% Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 7.46, residual support = 35.9: T HN VAL 82 - HN ARG+ 47 2.37 +/- 0.09 99.966% * 99.2094% (0.58 7.46 35.85) = 100.000% kept HN LEU 61 - HN ARG+ 47 9.18 +/- 0.31 0.032% * 0.2659% (0.58 0.02 0.02) = 0.000% HN LEU 57 - HN ARG+ 47 15.23 +/- 0.39 0.002% * 0.2001% (0.44 0.02 0.02) = 0.000% HN GLU- 19 - HN ARG+ 47 16.59 +/- 0.32 0.001% * 0.0545% (0.12 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 32.09 +/- 1.14 0.000% * 0.2701% (0.59 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.84, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.27, support = 7.6, residual support = 86.4: HB3 MET 46 - HN ARG+ 47 3.59 +/- 0.11 87.235% * 96.7777% (0.27 7.60 86.41) = 99.948% kept HB VAL 82 - HN ARG+ 47 5.13 +/- 0.11 10.461% * 0.3446% (0.37 0.02 35.85) = 0.043% QB LYS+ 32 - HN ARG+ 47 7.63 +/- 0.36 0.985% * 0.3446% (0.37 0.02 0.02) = 0.004% HB2 LEU 35 - HN ARG+ 47 8.29 +/- 0.31 0.589% * 0.3675% (0.39 0.02 0.02) = 0.003% HG LEU 35 - HN ARG+ 47 9.31 +/- 0.64 0.316% * 0.3675% (0.39 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ARG+ 47 10.92 +/- 0.49 0.116% * 0.5568% (0.59 0.02 0.02) = 0.001% HB2 LEU 50 - HN ARG+ 47 12.04 +/- 0.42 0.063% * 0.5681% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 47 9.88 +/- 0.09 0.202% * 0.0893% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 47 14.64 +/- 0.51 0.020% * 0.1208% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 47 16.32 +/- 0.43 0.010% * 0.1416% (0.15 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 47 19.43 +/- 0.60 0.004% * 0.3216% (0.34 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 6.23, residual support = 86.4: HG3 MET 46 - HN ARG+ 47 3.65 +/- 0.43 98.329% * 97.4166% (0.50 6.23 86.41) = 99.996% kept HG3 GLU- 60 - HN ARG+ 47 8.24 +/- 0.53 1.124% * 0.2422% (0.39 0.02 0.02) = 0.003% HB ILE 9 - HN ARG+ 47 11.30 +/- 0.33 0.136% * 0.3671% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ARG+ 47 13.17 +/- 0.36 0.054% * 0.3358% (0.54 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 47 11.16 +/- 0.16 0.146% * 0.1156% (0.19 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 47 19.16 +/- 3.37 0.024% * 0.3745% (0.60 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 47 11.78 +/- 0.27 0.106% * 0.0741% (0.12 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 47 14.46 +/- 2.34 0.059% * 0.1156% (0.19 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 47 17.27 +/- 0.71 0.011% * 0.3358% (0.54 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 47 18.69 +/- 0.32 0.007% * 0.3614% (0.58 0.02 0.02) = 0.000% HG2 PRO 17 - HN ARG+ 47 19.40 +/- 0.44 0.005% * 0.1679% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 47 51.80 +/- 6.70 0.000% * 0.0934% (0.15 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.555, support = 6.46, residual support = 34.9: QG1 VAL 84 - HN ARG+ 47 3.75 +/- 0.98 65.940% * 97.5501% (0.56 6.46 34.98) = 99.873% kept QG2 VAL 84 - HN ARG+ 47 4.79 +/- 0.45 20.356% * 0.2115% (0.39 0.02 34.98) = 0.067% QG2 VAL 39 - HN ARG+ 47 4.97 +/- 0.51 11.811% * 0.2836% (0.52 0.02 0.02) = 0.052% QG2 ILE 9 - HN ARG+ 47 7.52 +/- 0.28 0.913% * 0.2932% (0.54 0.02 0.02) = 0.004% QG2 ILE 79 - HN ARG+ 47 8.31 +/- 0.46 0.546% * 0.1983% (0.37 0.02 0.02) = 0.002% QD1 ILE 9 - HN ARG+ 47 9.81 +/- 0.63 0.195% * 0.3156% (0.58 0.02 0.02) = 0.001% QD2 LEU 37 - HN ARG+ 47 11.07 +/- 0.77 0.085% * 0.3093% (0.57 0.02 0.02) = 0.000% QD1 LEU 50 - HN ARG+ 47 12.07 +/- 0.37 0.059% * 0.2246% (0.41 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 47 12.82 +/- 0.38 0.040% * 0.3205% (0.59 0.02 0.02) = 0.000% QD1 LEU 7 - HN ARG+ 47 12.27 +/- 0.60 0.047% * 0.1466% (0.27 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 47 16.58 +/- 0.67 0.009% * 0.1466% (0.27 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 5 structures by 0.17 A, kept. Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 4.25, residual support = 35.9: QG1 VAL 82 - HN ARG+ 47 3.02 +/- 0.12 99.570% * 99.0186% (0.41 4.25 35.85) = 99.999% kept QD1 ILE 79 - HN ARG+ 47 8.33 +/- 0.74 0.291% * 0.1692% (0.15 0.02 0.02) = 0.000% QD1 LEU 57 - HN ARG+ 47 9.83 +/- 0.69 0.099% * 0.1692% (0.15 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 47 12.38 +/- 0.31 0.022% * 0.1510% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HN ARG+ 47 13.08 +/- 0.47 0.016% * 0.1886% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HN ARG+ 47 20.88 +/- 0.25 0.001% * 0.1692% (0.15 0.02 0.02) = 0.000% QG1 VAL 4 - HN ARG+ 47 20.54 +/- 0.31 0.001% * 0.1343% (0.12 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 6.92, residual support = 86.4: HG2 MET 46 - HN ARG+ 47 3.40 +/- 0.95 80.775% * 99.2709% (0.60 6.92 86.41) = 99.979% kept HB VAL 84 - HN ARG+ 47 5.43 +/- 1.06 14.111% * 0.0640% (0.13 0.02 34.98) = 0.011% HG2 GLN 49 - HN ARG+ 47 6.45 +/- 0.88 4.211% * 0.1627% (0.34 0.02 0.02) = 0.009% HB2 GLN 49 - HN ARG+ 47 7.97 +/- 0.27 0.842% * 0.0887% (0.19 0.02 0.02) = 0.001% QG GLU- 94 - HN ARG+ 47 13.21 +/- 1.91 0.047% * 0.2653% (0.56 0.02 0.02) = 0.000% HB3 TYR 22 - HN ARG+ 47 16.60 +/- 0.35 0.011% * 0.0503% (0.11 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 47 20.97 +/- 0.37 0.003% * 0.0980% (0.21 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 8.18, residual support = 207.2: O HA ARG+ 47 - HN ARG+ 47 2.90 +/- 0.01 99.957% * 99.0748% (0.56 8.18 207.17) = 100.000% kept HA LEU 61 - HN ARG+ 47 11.54 +/- 0.33 0.026% * 0.2623% (0.60 0.02 0.02) = 0.000% HA ASP- 15 - HN ARG+ 47 14.94 +/- 1.23 0.006% * 0.1078% (0.25 0.02 0.02) = 0.000% HA PRO 17 - HN ARG+ 47 15.82 +/- 0.65 0.004% * 0.1485% (0.34 0.02 0.02) = 0.000% HA SER 67 - HN ARG+ 47 18.70 +/- 0.46 0.001% * 0.2623% (0.60 0.02 0.02) = 0.000% HA MET 18 - HN ARG+ 47 15.88 +/- 0.33 0.004% * 0.0984% (0.23 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 47 17.27 +/- 0.40 0.002% * 0.0459% (0.11 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 1.53, residual support = 1.53: HA ASP- 83 - HN ARG+ 47 3.63 +/- 0.12 99.637% * 97.2833% (0.59 1.53 1.53) = 99.997% kept HA ILE 79 - HN ARG+ 47 10.18 +/- 0.12 0.212% * 0.9894% (0.46 0.02 0.02) = 0.002% HA THR 10 - HN ARG+ 47 10.85 +/- 0.25 0.146% * 0.5322% (0.25 0.02 0.02) = 0.001% HA ASP- 54 - HN ARG+ 47 18.88 +/- 0.43 0.005% * 1.1951% (0.56 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 2.84, residual support = 5.68: HA ALA 81 - HN ARG+ 47 3.85 +/- 0.12 99.992% * 98.8542% (0.29 2.84 5.68) = 100.000% kept HA TYR 22 - HN ARG+ 47 18.49 +/- 0.39 0.008% * 1.1458% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 7.57, residual support = 207.1: HG3 ARG+ 47 - HN ARG+ 47 4.48 +/- 0.07 92.479% * 98.1566% (0.57 7.57 207.17) = 99.985% kept HB3 LEU 35 - HN ARG+ 47 7.15 +/- 0.30 5.881% * 0.1774% (0.39 0.02 0.02) = 0.011% QG2 THR 10 - HN ARG+ 47 9.88 +/- 0.09 0.811% * 0.2526% (0.55 0.02 0.02) = 0.002% HB3 LEU 28 - HN ARG+ 47 13.89 +/- 0.73 0.110% * 0.2647% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ARG+ 47 13.99 +/- 0.31 0.102% * 0.2647% (0.58 0.02 0.02) = 0.000% HB3 LEU 7 - HN ARG+ 47 13.51 +/- 0.37 0.126% * 0.2096% (0.46 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 47 11.85 +/- 0.97 0.306% * 0.0846% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ARG+ 47 13.42 +/- 0.60 0.134% * 0.0684% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ARG+ 47 15.71 +/- 0.48 0.051% * 0.0846% (0.19 0.02 0.02) = 0.000% QG LYS+ 109 - HN ARG+ 47 33.97 +/- 6.28 0.001% * 0.2594% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HN ARG+ 47 63.64 +/- 6.69 0.000% * 0.1774% (0.39 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 6.99, residual support = 86.4: HN MET 46 - HN ARG+ 47 4.49 +/- 0.04 72.242% * 99.7788% (0.60 6.99 86.41) = 99.983% kept QE PHE 91 - HN ARG+ 47 5.41 +/- 0.64 27.479% * 0.0441% (0.09 0.02 0.02) = 0.017% HN ASP- 63 - HN ARG+ 47 12.29 +/- 0.33 0.175% * 0.0795% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HN ARG+ 47 13.53 +/- 0.85 0.104% * 0.0976% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.124, support = 0.0148, residual support = 0.0148: QG2 THR 62 - HN ARG+ 47 7.60 +/- 0.59 75.681% * 17.5697% (0.17 0.02 0.02) = 74.074% kept QG2 THR 10 - HN ARG+ 47 9.88 +/- 0.09 16.251% * 10.8774% (0.10 0.02 0.02) = 9.847% HB3 LEU 50 - HN ARG+ 47 12.28 +/- 0.27 4.467% * 35.7764% (0.34 0.02 0.02) = 8.904% QD2 LEU 71 - HN ARG+ 47 12.80 +/- 0.69 3.600% * 35.7764% (0.34 0.02 0.02) = 7.175% Distance limit 5.50 A violated in 20 structures by 2.10 A, eliminated. Peak unassigned. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 8.04, residual support = 269.9: QD1 LEU 57 - HN LEU 57 4.12 +/- 0.14 98.861% * 98.7358% (0.77 8.04 269.95) = 99.998% kept QD1 ILE 79 - HN LEU 57 10.23 +/- 0.55 0.453% * 0.2457% (0.77 0.02 0.02) = 0.001% QG2 VAL 73 - HN LEU 57 11.66 +/- 0.79 0.211% * 0.2366% (0.74 0.02 0.02) = 0.001% QG1 VAL 82 - HN LEU 57 11.60 +/- 0.46 0.207% * 0.1165% (0.37 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 57 11.89 +/- 0.52 0.178% * 0.0706% (0.22 0.02 0.02) = 0.000% QD2 LEU 35 - HN LEU 57 13.75 +/- 0.58 0.075% * 0.0874% (0.27 0.02 0.02) = 0.000% QG2 VAL 4 - HN LEU 57 19.46 +/- 0.44 0.009% * 0.2457% (0.77 0.02 0.02) = 0.000% QG1 VAL 4 - HN LEU 57 20.67 +/- 0.36 0.006% * 0.2615% (0.82 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.62, residual support = 270.0: O HB3 LEU 57 - HN LEU 57 2.40 +/- 0.14 99.968% * 99.1141% (0.88 8.62 269.95) = 100.000% kept QG2 THR 10 - HN LEU 57 9.60 +/- 0.46 0.028% * 0.1018% (0.39 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 57 15.51 +/- 0.99 0.002% * 0.2240% (0.86 0.02 0.02) = 0.000% HG13 ILE 48 - HN LEU 57 14.90 +/- 0.58 0.002% * 0.0792% (0.30 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 21.07 +/- 0.52 0.000% * 0.1221% (0.47 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 57 43.05 +/- 7.57 0.000% * 0.2275% (0.87 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 65.62 +/- 7.95 0.000% * 0.1314% (0.50 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.58, 8.61, 126.56 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 8.83, residual support = 269.9: O HB2 LEU 57 - HN LEU 57 2.51 +/- 0.14 98.368% * 98.2811% (0.84 8.83 269.95) = 99.996% kept QD LYS+ 58 - HN LEU 57 5.89 +/- 1.00 1.115% * 0.2354% (0.89 0.02 164.45) = 0.003% HB3 LYS+ 58 - HN LEU 57 6.90 +/- 0.27 0.248% * 0.1815% (0.69 0.02 164.45) = 0.000% HB3 GLN 49 - HN LEU 57 6.95 +/- 0.33 0.230% * 0.1333% (0.50 0.02 50.42) = 0.000% QG2 THR 10 - HN LEU 57 9.60 +/- 0.46 0.033% * 0.1853% (0.70 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 57 13.54 +/- 0.46 0.004% * 0.2349% (0.89 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 17.85 +/- 0.50 0.001% * 0.1056% (0.40 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 57 20.69 +/- 0.52 0.000% * 0.1239% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 57 23.55 +/- 0.54 0.000% * 0.2227% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 25.56 +/- 0.55 0.000% * 0.0655% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 56.78 +/- 8.40 0.000% * 0.2308% (0.87 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 102 (4.41, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.872, support = 8.63, residual support = 78.5: O HA GLN 56 - HN LEU 57 2.25 +/- 0.06 99.951% * 98.8786% (0.87 8.63 78.48) = 100.000% kept HA1 GLY 59 - HN LEU 57 8.11 +/- 0.31 0.049% * 0.2317% (0.88 0.02 105.45) = 0.000% HA ASP- 70 - HN LEU 57 17.87 +/- 0.63 0.000% * 0.1230% (0.47 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 24.33 +/- 0.42 0.000% * 0.2158% (0.82 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 34.48 +/- 4.43 0.000% * 0.1606% (0.61 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 57 41.39 +/- 7.97 0.000% * 0.1512% (0.58 0.02 0.02) = 0.000% HA SER 113 - HN LEU 57 57.61 +/- 9.04 0.000% * 0.1872% (0.71 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 48.65 +/- 8.50 0.000% * 0.0520% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 8.37, residual support = 270.0: O HA LEU 57 - HN LEU 57 2.81 +/- 0.04 100.000% *100.0000% (0.61 8.37 269.95) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.92, 8.61, 126.56 ppm): 6 chemical-shift based assignments, quality = 0.889, support = 7.35, residual support = 78.5: HB3 GLN 56 - HN LEU 57 4.44 +/- 0.16 99.853% * 99.0560% (0.89 7.35 78.48) = 100.000% kept HB2 LEU 71 - HN LEU 57 14.43 +/- 0.85 0.092% * 0.1108% (0.37 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 57 20.01 +/- 2.88 0.023% * 0.2488% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 57 19.64 +/- 0.56 0.014% * 0.2251% (0.74 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 57 20.04 +/- 1.09 0.013% * 0.1957% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 57 23.24 +/- 0.58 0.005% * 0.1635% (0.54 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 6.79, residual support = 129.6: QE PHE 51 - HN LEU 57 3.87 +/- 0.38 99.597% * 99.8275% (0.80 6.79 129.60) = 99.999% kept HD2 HIS 80 - HN LEU 57 9.87 +/- 0.46 0.403% * 0.1725% (0.47 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 8.55, residual support = 270.0: QD2 LEU 57 - HN LEU 57 3.90 +/- 0.14 100.000% *100.0000% (0.84 8.55 269.95) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 7.84, residual support = 78.5: HG3 GLN 56 - HN LEU 57 4.67 +/- 0.14 99.938% * 99.5325% (0.84 7.84 78.48) = 100.000% kept HB2 LEU 28 - HN LEU 57 17.79 +/- 0.35 0.034% * 0.2660% (0.88 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 57 20.02 +/- 0.86 0.017% * 0.1007% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LEU 57 21.32 +/- 0.48 0.011% * 0.1007% (0.33 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.01 A, kept. Peak 109 (0.96, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 8.49, residual support = 270.0: HG LEU 57 - HN LEU 57 4.47 +/- 0.05 99.842% * 99.4667% (0.65 8.49 269.95) = 100.000% kept HG3 ARG+ 74 - HN LEU 57 14.92 +/- 0.87 0.079% * 0.2218% (0.61 0.02 0.02) = 0.000% QG2 VAL 43 - HN LEU 57 15.91 +/- 0.36 0.050% * 0.2218% (0.61 0.02 0.02) = 0.000% QG2 THR 41 - HN LEU 57 17.68 +/- 1.82 0.030% * 0.0898% (0.25 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 7.94, residual support = 129.6: QD PHE 51 - HN LEU 57 3.42 +/- 0.49 99.986% * 99.6893% (0.71 7.94 129.60) = 100.000% kept QD TYR 5 - HN LEU 57 15.49 +/- 0.50 0.014% * 0.3107% (0.88 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.94, residual support = 78.5: HG2 GLN 56 - HN LEU 57 4.98 +/- 0.20 100.000% *100.0000% (0.88 7.94 78.48) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 5.21, residual support = 30.8: O HA ILE 48 - HN GLN 49 2.19 +/- 0.01 99.996% * 99.3596% (0.84 5.21 30.78) = 100.000% kept HA GLU- 19 - HN GLN 49 13.03 +/- 0.36 0.002% * 0.4167% (0.92 0.02 0.02) = 0.000% HA ASP- 6 - HN GLN 49 13.71 +/- 0.20 0.002% * 0.2237% (0.49 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.325, support = 3.83, residual support = 116.1: O HB2 GLN 49 - HN GLN 49 2.89 +/- 0.12 59.141% * 56.3278% (0.49 5.83 176.73) = 65.696% kept HG2 GLN 49 - HN GLN 49 3.21 +/- 0.57 40.702% * 42.7352% (0.32 6.82 176.73) = 34.303% HG2 MET 46 - HN GLN 49 8.25 +/- 0.75 0.122% * 0.3295% (0.84 0.02 0.02) = 0.001% HB VAL 84 - HN GLN 49 10.89 +/- 0.82 0.022% * 0.1510% (0.39 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLN 49 12.45 +/- 0.49 0.009% * 0.1253% (0.32 0.02 0.02) = 0.000% QG GLU- 94 - HN GLN 49 17.42 +/- 2.51 0.002% * 0.2668% (0.68 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLN 49 17.58 +/- 0.33 0.001% * 0.0643% (0.16 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.887, support = 3.91, residual support = 30.7: QG2 ILE 48 - HN GLN 49 3.51 +/- 0.09 43.642% * 98.7383% (0.89 3.92 30.78) = 99.793% kept QD1 LEU 61 - HN GLN 49 5.00 +/- 1.32 17.468% * 0.2592% (0.46 0.02 3.32) = 0.105% QD1 ILE 79 - HN GLN 49 3.76 +/- 0.71 35.104% * 0.0933% (0.16 0.02 5.04) = 0.076% QD2 LEU 35 - HN GLN 49 6.18 +/- 0.66 1.812% * 0.5220% (0.92 0.02 0.02) = 0.022% QD1 LEU 57 - HN GLN 49 6.89 +/- 0.67 1.655% * 0.0933% (0.16 0.02 50.42) = 0.004% QG2 VAL 73 - HN GLN 49 8.14 +/- 0.55 0.311% * 0.0822% (0.15 0.02 0.02) = 0.001% QG1 VAL 4 - HN GLN 49 16.73 +/- 0.21 0.004% * 0.1186% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLN 49 16.59 +/- 0.20 0.004% * 0.0933% (0.16 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 6.73, residual support = 176.7: O HB3 GLN 49 - HN GLN 49 3.86 +/- 0.09 85.202% * 97.7213% (0.68 6.73 176.73) = 99.976% kept QG2 THR 10 - HN GLN 49 6.76 +/- 0.06 2.957% * 0.2843% (0.67 0.02 0.02) = 0.010% HB2 ARG+ 47 - HN GLN 49 5.89 +/- 0.62 8.466% * 0.0700% (0.16 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN GLN 49 8.47 +/- 0.45 0.813% * 0.3610% (0.85 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN GLN 49 7.67 +/- 0.22 1.407% * 0.0791% (0.19 0.02 0.02) = 0.001% HB2 LEU 57 - HN GLN 49 9.22 +/- 0.82 0.547% * 0.1234% (0.29 0.02 50.42) = 0.001% HB VAL 73 - HN GLN 49 10.80 +/- 0.39 0.181% * 0.2264% (0.53 0.02 0.02) = 0.000% QD LYS+ 58 - HN GLN 49 9.81 +/- 0.21 0.317% * 0.0700% (0.16 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLN 49 15.57 +/- 0.37 0.020% * 0.3858% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLN 49 13.77 +/- 0.26 0.042% * 0.1501% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN GLN 49 14.21 +/- 0.34 0.035% * 0.1234% (0.29 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 49 16.85 +/- 0.30 0.012% * 0.3055% (0.72 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLN 49 53.04 +/- 6.74 0.000% * 0.0997% (0.23 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 4.49, residual support = 10.5: HA ALA 81 - HN GLN 49 4.34 +/- 0.12 59.804% * 99.3317% (0.94 4.50 10.53) = 99.807% kept HA LEU 50 - HN GLN 49 4.64 +/- 0.04 40.159% * 0.2855% (0.61 0.02 67.35) = 0.193% HA TYR 22 - HN GLN 49 14.89 +/- 0.33 0.037% * 0.3828% (0.82 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 2.76, residual support = 5.04: HA ILE 79 - HN GLN 49 4.10 +/- 0.10 98.303% * 97.7807% (0.82 2.76 5.04) = 99.989% kept HA THR 10 - HN GLN 49 9.21 +/- 0.12 0.770% * 0.8163% (0.94 0.02 0.02) = 0.007% HA ASN 12 - HN GLN 49 10.26 +/- 0.18 0.408% * 0.5620% (0.65 0.02 0.02) = 0.002% HA ASP- 83 - HN GLN 49 10.14 +/- 0.13 0.438% * 0.2791% (0.32 0.02 0.02) = 0.001% HA ASP- 54 - HN GLN 49 13.44 +/- 0.31 0.081% * 0.5620% (0.65 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.938, support = 6.87, residual support = 176.7: HG3 GLN 49 - HN GLN 49 3.68 +/- 0.41 86.697% * 98.2629% (0.94 6.87 176.73) = 99.976% kept HB ILE 79 - HN GLN 49 5.58 +/- 0.25 8.765% * 0.1855% (0.61 0.02 5.04) = 0.019% HG3 GLU- 60 - HN GLN 49 6.61 +/- 0.49 3.443% * 0.0885% (0.29 0.02 6.38) = 0.004% QB MET 18 - HN GLN 49 10.31 +/- 0.22 0.199% * 0.2296% (0.75 0.02 0.02) = 0.001% HG3 MET 46 - HN GLN 49 9.00 +/- 0.28 0.450% * 0.0502% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLN 49 9.90 +/- 0.67 0.265% * 0.0797% (0.26 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 49 11.63 +/- 0.31 0.099% * 0.0797% (0.26 0.02 0.02) = 0.000% HB2 GLN 56 - HN GLN 49 12.62 +/- 0.22 0.058% * 0.0885% (0.29 0.02 0.02) = 0.000% QG MET 96 - HN GLN 49 19.15 +/- 3.08 0.012% * 0.2768% (0.91 0.02 0.02) = 0.000% HB VAL 97 - HN GLN 49 21.87 +/- 3.70 0.005% * 0.2647% (0.87 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLN 49 19.64 +/- 2.74 0.007% * 0.1855% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLN 49 55.80 +/- 6.96 0.000% * 0.2082% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.76, residual support = 78.0: HB2 HIS 80 - HN GLN 49 3.13 +/- 0.16 99.711% * 99.4889% (0.92 6.76 77.96) = 99.999% kept QB TYR 77 - HN GLN 49 8.48 +/- 0.19 0.271% * 0.2181% (0.68 0.02 0.02) = 0.001% HD2 ARG+ 74 - HN GLN 49 16.56 +/- 0.52 0.005% * 0.2405% (0.75 0.02 0.02) = 0.000% HA ARG+ 74 - HN GLN 49 14.15 +/- 0.44 0.013% * 0.0526% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 2.36, residual support = 40.6: HD2 HIS 80 - HN GLN 49 5.49 +/- 0.18 23.110% * 78.3690% (0.87 4.52 77.96) = 52.128% kept QE PHE 51 - HN GLN 49 4.40 +/- 0.64 76.890% * 21.6310% (0.46 2.37 11.40) = 47.872% Distance limit 5.50 A violated in 6 structures by 0.07 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.532, support = 2.34, residual support = 5.04: HG13 ILE 79 - HN GLN 49 3.23 +/- 0.56 95.019% * 93.1607% (0.53 2.34 5.04) = 99.944% kept QG2 THR 10 - HN GLN 49 6.76 +/- 0.06 1.678% * 0.9996% (0.67 0.02 0.02) = 0.019% HG LEU 50 - HN GLN 49 7.38 +/- 0.28 1.003% * 1.3933% (0.93 0.02 67.35) = 0.016% HB3 LEU 61 - HN GLN 49 6.90 +/- 0.36 1.618% * 0.7959% (0.53 0.02 3.32) = 0.015% HG LEU 31 - HN GLN 49 9.04 +/- 0.51 0.324% * 1.3779% (0.92 0.02 0.02) = 0.005% HB3 LEU 31 - HN GLN 49 9.12 +/- 0.85 0.342% * 0.3505% (0.23 0.02 0.02) = 0.001% QG LYS+ 21 - HN GLN 49 15.23 +/- 0.22 0.013% * 0.2169% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HN GLN 49 19.54 +/- 2.67 0.003% * 0.7959% (0.53 0.02 0.02) = 0.000% QB ALA 116 - HN GLN 49 51.80 +/- 6.15 0.000% * 0.9094% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 0.0164, residual support = 0.0164: HA ARG+ 47 - HN GLN 49 5.93 +/- 0.09 78.596% * 20.9903% (0.92 0.02 0.02) = 81.786% kept HA LEU 61 - HN GLN 49 7.54 +/- 0.29 18.938% * 17.8868% (0.79 0.02 3.32) = 16.793% HA PRO 17 - HN GLN 49 13.68 +/- 0.71 0.564% * 19.2050% (0.84 0.02 0.02) = 0.537% HA ASP- 15 - HN GLN 49 14.71 +/- 1.43 0.409% * 16.3654% (0.72 0.02 0.02) = 0.332% HA SER 67 - HN GLN 49 14.59 +/- 0.47 0.368% * 17.8868% (0.79 0.02 0.02) = 0.326% HA THR 42 - HN GLN 49 13.13 +/- 0.45 0.684% * 4.7676% (0.21 0.02 0.02) = 0.162% HA MET 18 - HN GLN 49 14.09 +/- 0.25 0.440% * 2.8981% (0.13 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 129 (0.63, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 3.02, residual support = 12.5: O QB ALA 24 - HN ALA 24 2.11 +/- 0.06 99.832% * 99.4561% (0.48 3.02 12.46) = 100.000% kept QD1 LEU 31 - HN ALA 24 6.16 +/- 0.16 0.167% * 0.2194% (0.16 0.02 0.02) = 0.000% QD1 ILE 48 - HN ALA 24 14.95 +/- 0.79 0.001% * 0.3244% (0.24 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 3.07, residual support = 14.2: O HA PRO 23 - HN ALA 24 2.18 +/- 0.03 99.996% * 96.4147% (0.57 3.07 14.18) = 100.000% kept HA LYS+ 20 - HN ALA 24 11.91 +/- 0.21 0.004% * 0.6003% (0.54 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 20.08 +/- 0.28 0.000% * 0.1582% (0.14 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 23.64 +/- 0.41 0.000% * 0.3593% (0.33 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 25.64 +/- 0.29 0.000% * 0.5858% (0.53 0.02 0.02) = 0.000% HA THR 41 - HN ALA 24 25.13 +/- 1.13 0.000% * 0.4359% (0.39 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 29.81 +/- 1.06 0.000% * 0.5691% (0.52 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 26.49 +/- 0.61 0.000% * 0.1111% (0.10 0.02 0.02) = 0.000% HA TYR 100 - HN ALA 24 34.60 +/- 4.44 0.000% * 0.3089% (0.28 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 32.75 +/- 1.37 0.000% * 0.2609% (0.24 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 35.65 +/- 2.92 0.000% * 0.1959% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 3.62, residual support = 12.5: O HA ALA 24 - HN ALA 24 2.77 +/- 0.04 96.888% * 98.9676% (0.57 3.62 12.46) = 99.996% kept HA2 GLY 25 - HN ALA 24 4.93 +/- 0.09 3.107% * 0.1364% (0.14 0.02 19.01) = 0.004% HA LYS+ 32 - HN ALA 24 14.26 +/- 0.27 0.005% * 0.3539% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN ALA 24 23.47 +/- 0.51 0.000% * 0.5422% (0.57 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 132 (4.37, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 6.03, residual support = 27.7: HA VAL 4 - HN ALA 24 2.20 +/- 0.18 99.710% * 98.7904% (0.56 6.03 27.65) = 99.999% kept HB2 SER 67 - HN ALA 24 6.69 +/- 0.43 0.153% * 0.2901% (0.50 0.02 0.02) = 0.000% HA LYS+ 69 - HN ALA 24 6.88 +/- 0.31 0.123% * 0.0516% (0.09 0.02 15.46) = 0.000% HA ASP- 70 - HN ALA 24 10.96 +/- 0.28 0.007% * 0.0834% (0.14 0.02 0.02) = 0.000% HA LYS+ 66 - HN ALA 24 12.37 +/- 0.22 0.003% * 0.0662% (0.11 0.02 0.02) = 0.000% HA ALA 65 - HN ALA 24 15.72 +/- 0.15 0.001% * 0.2028% (0.35 0.02 0.02) = 0.000% HA ASN 29 - HN ALA 24 14.61 +/- 0.12 0.001% * 0.0834% (0.14 0.02 0.02) = 0.000% HA LYS+ 58 - HN ALA 24 18.68 +/- 0.33 0.000% * 0.2428% (0.42 0.02 0.02) = 0.000% HA ARG+ 110 - HN ALA 24 52.74 +/- 7.86 0.000% * 0.1893% (0.33 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 7.31, residual support = 43.6: T HN TYR 5 - HN ALA 24 3.01 +/- 0.25 99.993% * 99.6875% (0.55 7.31 43.57) = 100.000% kept HN MET 18 - HN ALA 24 18.29 +/- 0.31 0.002% * 0.2161% (0.44 0.02 0.02) = 0.000% HN THR 62 - HN ALA 24 16.32 +/- 0.35 0.005% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.0887, support = 4.71, residual support = 14.2: HG3 PRO 23 - HN ALA 24 5.28 +/- 0.09 97.168% * 91.1828% (0.09 4.71 14.18) = 99.940% kept HB2 LEU 71 - HN ALA 24 10.47 +/- 0.78 1.783% * 2.4601% (0.56 0.02 0.02) = 0.049% HB2 LYS+ 66 - HN ALA 24 11.85 +/- 0.22 0.768% * 0.5588% (0.13 0.02 0.02) = 0.005% HB3 GLU- 19 - HN ALA 24 15.26 +/- 0.42 0.171% * 2.3741% (0.54 0.02 0.02) = 0.005% HB3 GLN 56 - HN ALA 24 19.44 +/- 0.53 0.040% * 1.3204% (0.30 0.02 0.02) = 0.001% HB2 MET 46 - HN ALA 24 21.42 +/- 0.27 0.022% * 0.9419% (0.22 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ALA 24 19.06 +/- 0.58 0.045% * 0.3872% (0.09 0.02 0.02) = 0.000% QB GLU- 94 - HN ALA 24 30.14 +/- 2.41 0.003% * 0.7746% (0.18 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 15 structures by 0.13 A, kept and volume modified. Peak 136 (1.77, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 3.89, residual support = 19.0: QB GLU- 3 - HN ALA 24 3.71 +/- 0.27 99.091% * 96.2221% (0.39 3.89 18.98) = 99.997% kept QD1 LEU 71 - HN ALA 24 9.36 +/- 0.75 0.436% * 0.3226% (0.26 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN ALA 24 11.65 +/- 0.56 0.120% * 0.6806% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN ALA 24 13.42 +/- 0.22 0.049% * 0.6642% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - HN ALA 24 11.33 +/- 0.79 0.152% * 0.1424% (0.11 0.02 0.02) = 0.000% HB2 LEU 61 - HN ALA 24 15.82 +/- 0.29 0.018% * 0.7195% (0.57 0.02 0.02) = 0.000% QB ARG+ 78 - HN ALA 24 14.39 +/- 0.26 0.032% * 0.2700% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ALA 24 13.05 +/- 0.77 0.057% * 0.1260% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ALA 24 16.08 +/- 0.34 0.017% * 0.3657% (0.29 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 14.71 +/- 0.24 0.028% * 0.1913% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - HN ALA 24 44.17 +/- 7.15 0.000% * 0.2958% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.13, support = 0.011, residual support = 0.011: HG2 GLU- 60 - HN ALA 24 20.44 +/- 0.27 59.162% * 45.7878% (0.24 0.02 0.02) = 55.028% kept HG2 GLN 56 - HN ALA 24 21.81 +/- 1.26 40.838% * 54.2122% (0.28 0.02 0.02) = 44.972% Distance limit 5.50 A violated in 20 structures by 14.94 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.433, support = 0.0197, residual support = 0.0197: HN GLY 53 - HN ALA 24 16.54 +/- 0.48 98.772% * 41.7713% (0.44 0.02 0.02) = 98.622% kept HN VAL 97 - HN ALA 24 35.37 +/- 3.07 1.213% * 47.4120% (0.50 0.02 0.02) = 1.374% HN LYS+ 118 - HN ALA 24 76.18 +/- 8.24 0.015% * 10.8168% (0.11 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 11.04 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 4.34, residual support = 19.0: HA GLU- 3 - HN ALA 24 3.41 +/- 0.21 96.195% * 96.0093% (0.42 4.34 18.98) = 99.990% kept HA THR 2 - HN ALA 24 6.88 +/- 0.18 1.469% * 0.2964% (0.28 0.02 0.02) = 0.005% HB THR 2 - HN ALA 24 8.28 +/- 0.46 0.486% * 0.5876% (0.55 0.02 0.02) = 0.003% HA MET 26 - HN ALA 24 6.68 +/- 0.17 1.787% * 0.0940% (0.09 0.02 20.58) = 0.002% HA1 GLY 76 - HN ALA 24 11.82 +/- 0.46 0.062% * 0.2730% (0.26 0.02 0.02) = 0.000% HB THR 85 - HN ALA 24 28.31 +/- 0.59 0.000% * 0.5760% (0.54 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 24 33.87 +/- 4.36 0.000% * 0.5876% (0.55 0.02 0.02) = 0.000% HA LYS+ 92 - HN ALA 24 33.26 +/- 1.19 0.000% * 0.5876% (0.55 0.02 0.02) = 0.000% HA GLU- 101 - HN ALA 24 35.56 +/- 4.56 0.000% * 0.2503% (0.24 0.02 0.02) = 0.000% HA THR 85 - HN ALA 24 30.01 +/- 0.41 0.000% * 0.1356% (0.13 0.02 0.02) = 0.000% HA GLU- 94 - HN ALA 24 35.44 +/- 2.16 0.000% * 0.0940% (0.09 0.02 0.02) = 0.000% HA ALA 116 - HN ALA 24 71.09 +/- 8.14 0.000% * 0.5086% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 3.27, residual support = 43.6: QE TYR 5 - HN ALA 24 5.05 +/- 0.19 100.000% *100.0000% (0.52 3.27 43.57) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 5.66, residual support = 20.6: HN MET 26 - HN ALA 24 4.14 +/- 0.13 99.994% * 99.4512% (0.57 5.66 20.58) = 100.000% kept HE21 GLN 49 - HN ALA 24 21.27 +/- 0.67 0.006% * 0.2552% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HN ALA 24 75.76 +/- 8.14 0.000% * 0.2936% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.293, support = 0.0102, residual support = 14.9: HB3 LEU 68 - HN ALA 24 5.83 +/- 0.54 50.429% * 17.3782% (0.57 0.02 29.10) = 51.076% kept QG2 THR 2 - HN ALA 24 5.86 +/- 0.88 47.955% * 17.0720% (0.56 0.02 0.02) = 47.715% HB3 LYS+ 20 - HN ALA 24 10.83 +/- 0.23 1.032% * 15.6200% (0.52 0.02 0.02) = 0.939% HG3 ARG+ 78 - HN ALA 24 16.10 +/- 0.44 0.095% * 17.3782% (0.57 0.02 0.02) = 0.096% HG3 LYS+ 20 - HN ALA 24 13.58 +/- 0.23 0.267% * 5.3757% (0.18 0.02 0.02) = 0.084% QG2 THR 10 - HN ALA 24 14.71 +/- 0.24 0.162% * 6.0357% (0.20 0.02 0.02) = 0.057% QG2 THR 14 - HN ALA 24 20.26 +/- 1.22 0.025% * 17.2627% (0.57 0.02 0.02) = 0.025% QG2 THR 11 - HN ALA 24 19.04 +/- 0.60 0.036% * 3.8776% (0.13 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 13 structures by 0.39 A, eliminated. Peak unassigned. Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.495, support = 3.8, residual support = 19.7: O HA THR 2 - HN GLU- 3 2.17 +/- 0.02 76.868% * 95.7412% (0.50 3.81 19.73) = 99.888% kept O HA GLU- 3 - HN GLU- 3 2.71 +/- 0.18 21.857% * 0.3370% (0.33 0.02 31.93) = 0.100% HB THR 2 - HN GLU- 3 4.40 +/- 0.25 1.274% * 0.6862% (0.68 0.02 19.73) = 0.012% HA1 GLY 76 - HN GLU- 3 13.17 +/- 0.32 0.002% * 0.4756% (0.47 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 32.99 +/- 0.58 0.000% * 0.5291% (0.52 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 38.41 +/- 4.30 0.000% * 0.6862% (0.68 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 37.56 +/- 1.19 0.000% * 0.6862% (0.68 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 34.65 +/- 0.32 0.000% * 0.2846% (0.28 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 39.89 +/- 4.51 0.000% * 0.1541% (0.15 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 74.44 +/- 8.20 0.000% * 0.4199% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.2, residual support = 19.7: QG2 THR 2 - HN GLU- 3 3.01 +/- 0.49 99.852% * 96.8157% (0.68 3.20 19.73) = 99.999% kept HB3 LEU 68 - HN GLU- 3 10.08 +/- 0.41 0.120% * 0.5640% (0.63 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 3 14.48 +/- 0.25 0.013% * 0.6055% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 3 17.00 +/- 0.31 0.005% * 0.2974% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN GLU- 3 19.15 +/- 0.57 0.002% * 0.5640% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 17.45 +/- 0.15 0.004% * 0.2044% (0.23 0.02 0.02) = 0.000% QG2 THR 14 - HN GLU- 3 23.10 +/- 1.35 0.001% * 0.5988% (0.67 0.02 0.02) = 0.000% QG2 THR 11 - HN GLU- 3 22.39 +/- 0.68 0.001% * 0.2293% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN GLU- 3 20.28 +/- 0.56 0.002% * 0.1209% (0.13 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.79, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 4.92, residual support = 31.9: O QB GLU- 3 - HN GLU- 3 3.21 +/- 0.20 99.970% * 98.6811% (0.61 4.92 31.93) = 100.000% kept HD2 LYS+ 20 - HN GLU- 3 14.98 +/- 0.55 0.010% * 0.2713% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 3 16.48 +/- 0.43 0.006% * 0.2893% (0.44 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 17.45 +/- 0.15 0.004% * 0.1013% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 3 19.27 +/- 0.51 0.002% * 0.1784% (0.27 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 3 20.30 +/- 0.33 0.002% * 0.1839% (0.28 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 17.66 +/- 0.36 0.004% * 0.0783% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 19.16 +/- 0.40 0.002% * 0.0783% (0.12 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 24.83 +/- 0.25 0.000% * 0.1380% (0.21 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLU- 3 21.01 +/- 0.29 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.87 A violated in 20 structures by 16.15 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 3 chemical-shift based assignments, quality = 0.233, support = 2.25, residual support = 19.0: QB ALA 24 - HN GLU- 3 4.06 +/- 0.25 99.536% * 95.8506% (0.23 2.25 18.98) = 99.991% kept QD1 LEU 31 - HN GLU- 3 10.05 +/- 0.17 0.453% * 1.9091% (0.52 0.02 0.02) = 0.009% QD1 ILE 48 - HN GLU- 3 18.86 +/- 0.81 0.011% * 2.2403% (0.61 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 2.73, residual support = 20.8: HG3 GLU- 3 - HN GLU- 3 3.50 +/- 0.83 67.138% * 46.0446% (0.68 4.21 31.93) = 64.981% kept HG2 GLU- 3 - HN GLU- 3 3.98 +/- 0.75 31.908% * 52.2066% (0.68 4.77 31.93) = 35.016% HB2 MET 26 - HN GLU- 3 9.78 +/- 0.40 0.264% * 0.2131% (0.66 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 3 10.77 +/- 0.85 0.188% * 0.1980% (0.61 0.02 0.02) = 0.001% HG2 PRO 23 - HN GLU- 3 8.97 +/- 0.27 0.403% * 0.0681% (0.21 0.02 0.02) = 0.001% HG LEU 68 - HN GLU- 3 11.40 +/- 0.83 0.084% * 0.2131% (0.66 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 3 17.27 +/- 0.58 0.008% * 0.1980% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 3 24.13 +/- 0.84 0.001% * 0.1603% (0.50 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 3 20.36 +/- 0.76 0.003% * 0.0387% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 3 23.75 +/- 0.91 0.001% * 0.0753% (0.23 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 3 31.32 +/- 0.61 0.000% * 0.2131% (0.66 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 3 23.66 +/- 0.39 0.001% * 0.0341% (0.11 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 3 36.33 +/- 4.17 0.000% * 0.1768% (0.55 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 3 35.34 +/- 3.02 0.000% * 0.1603% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 0.02, residual support = 7.01: HA1 GLY 25 - HN GLU- 3 8.25 +/- 0.17 99.882% * 25.5090% (0.68 0.02 7.02) = 99.944% kept HB2 SER 45 - HN GLU- 3 31.61 +/- 0.28 0.032% * 22.9281% (0.61 0.02 0.02) = 0.029% HA1 GLY 40 - HN GLU- 3 27.52 +/- 0.60 0.074% * 7.1082% (0.19 0.02 0.02) = 0.021% HB THR 106 - HN GLU- 3 45.46 +/- 6.67 0.006% * 15.5064% (0.41 0.02 0.02) = 0.004% HA THR 106 - HN GLU- 3 46.12 +/- 6.75 0.006% * 14.4741% (0.39 0.02 0.02) = 0.003% HA LYS+ 120 - HN GLU- 3 86.31 +/- 8.32 0.000% * 14.4741% (0.39 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 20 structures by 3.26 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 3.01, residual support = 14.4: HA VAL 4 - HN GLU- 3 4.46 +/- 0.19 97.878% * 96.4657% (0.50 3.01 14.43) = 99.987% kept HB2 SER 67 - HN GLU- 3 10.05 +/- 0.33 0.783% * 0.8795% (0.68 0.02 0.02) = 0.007% HA LYS+ 69 - HN GLU- 3 9.42 +/- 0.39 1.244% * 0.3624% (0.28 0.02 0.02) = 0.005% HA LYS+ 66 - HN GLU- 3 15.57 +/- 0.34 0.057% * 0.4290% (0.33 0.02 0.02) = 0.000% HA ALA 65 - HN GLU- 3 19.46 +/- 0.26 0.015% * 0.8137% (0.63 0.02 0.02) = 0.000% HA ASN 29 - HN GLU- 3 19.28 +/- 0.15 0.015% * 0.4990% (0.39 0.02 0.02) = 0.000% HA LYS+ 58 - HN GLU- 3 21.56 +/- 0.59 0.008% * 0.3308% (0.26 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 3 56.15 +/- 7.82 0.000% * 0.2198% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 62.94 +/- 8.26 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 57.44 A, eliminated. Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 10 chemical-shift based assignments, quality = 0.119, support = 1.0, residual support = 2.27: O QB ALA 116 - HN ALA 116 2.62 +/- 0.25 100.000% * 89.0577% (0.12 1.00 2.27) = 100.000% kept QG LYS+ 99 - HN ALA 116 42.07 +/- 5.53 0.000% * 1.7971% (0.12 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 49.76 +/- 9.89 0.000% * 0.6745% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 116 51.40 +/- 5.55 0.000% * 1.3571% (0.09 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 62.82 +/- 7.09 0.000% * 1.7971% (0.12 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 116 60.12 +/- 6.63 0.000% * 1.2344% (0.08 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 116 63.82 +/- 8.27 0.000% * 1.5010% (0.10 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 60.81 +/- 8.27 0.000% * 0.6130% (0.04 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 66.83 +/- 7.99 0.000% * 1.1625% (0.08 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 64.05 +/- 7.52 0.000% * 0.8057% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 157 (0.78, 8.61, 125.36 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 6.27, residual support = 158.6: QD1 LEU 61 - HN LEU 61 3.32 +/- 0.43 87.118% * 97.4288% (0.15 6.28 158.88) = 99.815% kept QD2 LEU 28 - HN LEU 61 4.73 +/- 0.30 12.781% * 1.2171% (0.61 0.02 18.08) = 0.183% QD2 LEU 7 - HN LEU 61 10.50 +/- 0.42 0.101% * 1.3541% (0.67 0.02 0.02) = 0.002% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 5.19, residual support = 34.4: O HA GLU- 60 - HN LEU 61 2.23 +/- 0.03 99.952% * 99.1066% (0.50 5.19 34.38) = 100.000% kept HA ILE 79 - HN LEU 61 8.09 +/- 0.23 0.044% * 0.1502% (0.20 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 61 12.70 +/- 0.33 0.003% * 0.4899% (0.64 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 61 16.44 +/- 0.33 0.001% * 0.2532% (0.33 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.82, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.167, support = 0.0101, residual support = 3.65: HB2 LEU 50 - HN LEU 61 6.26 +/- 0.49 56.057% * 8.7101% (0.33 0.02 7.24) = 50.343% kept HB3 LYS+ 58 - HN LEU 61 7.16 +/- 0.58 27.004% * 6.8983% (0.26 0.02 0.02) = 19.207% HB3 MET 46 - HN LEU 61 9.53 +/- 0.40 4.566% * 23.0022% (0.87 0.02 0.02) = 10.829% HG LEU 35 - HN LEU 61 10.10 +/- 0.70 3.464% * 20.8133% (0.79 0.02 0.02) = 7.434% HB2 LEU 35 - HN LEU 61 10.06 +/- 0.39 3.307% * 20.8133% (0.79 0.02 0.02) = 7.097% HG2 LYS+ 32 - HN LEU 61 9.99 +/- 0.55 3.588% * 11.2963% (0.43 0.02 0.02) = 4.179% QG2 THR 10 - HN LEU 61 10.94 +/- 0.22 1.927% * 4.4022% (0.17 0.02 0.02) = 0.875% QB GLU- 3 - HN LEU 61 18.33 +/- 0.42 0.087% * 4.0644% (0.15 0.02 0.02) = 0.036% Distance limit 5.11 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.36, residual support = 34.4: HG2 GLU- 60 - HN LEU 61 3.50 +/- 0.25 100.000% *100.0000% (0.87 6.36 34.38) = 100.000% kept Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 6.65, residual support = 158.9: HG LEU 61 - HN LEU 61 3.24 +/- 0.79 97.419% * 98.0194% (0.71 6.65 158.88) = 99.995% kept HB3 LYS+ 58 - HN LEU 61 7.16 +/- 0.58 1.637% * 0.2319% (0.56 0.02 0.02) = 0.004% QG2 THR 10 - HN LEU 61 10.94 +/- 0.22 0.113% * 0.3124% (0.75 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 61 9.33 +/- 0.61 0.376% * 0.0918% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 61 8.91 +/- 0.35 0.377% * 0.0820% (0.20 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 61 13.04 +/- 0.44 0.042% * 0.3398% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LEU 61 15.48 +/- 0.59 0.015% * 0.3302% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LEU 61 16.27 +/- 0.60 0.011% * 0.2948% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 61 16.43 +/- 0.42 0.010% * 0.1513% (0.36 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 61 54.59 +/- 8.33 0.000% * 0.0645% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 61 63.63 +/- 8.11 0.000% * 0.0820% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 6.99, residual support = 158.9: O HB3 LEU 61 - HN LEU 61 3.53 +/- 0.02 97.149% * 99.1612% (0.87 6.99 158.88) = 99.997% kept HG LEU 50 - HN LEU 61 7.89 +/- 0.44 0.836% * 0.1756% (0.54 0.02 7.24) = 0.002% HG13 ILE 79 - HN LEU 61 7.00 +/- 0.44 1.723% * 0.0447% (0.14 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 61 10.45 +/- 0.60 0.154% * 0.2319% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 61 10.94 +/- 0.22 0.110% * 0.1953% (0.60 0.02 0.02) = 0.000% QG2 THR 85 - HN LEU 61 14.51 +/- 0.89 0.022% * 0.0894% (0.27 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 61 21.13 +/- 3.62 0.006% * 0.0447% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 53.24 +/- 7.54 0.000% * 0.0573% (0.17 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.331, support = 6.5, residual support = 41.7: QG2 THR 62 - HN LEU 61 3.32 +/- 0.47 90.983% * 98.9950% (0.33 6.51 41.73) = 99.964% kept HB3 LEU 50 - HN LEU 61 5.44 +/- 0.31 6.431% * 0.3635% (0.40 0.02 7.24) = 0.026% QD2 LEU 71 - HN LEU 61 6.34 +/- 0.42 2.484% * 0.3635% (0.40 0.02 0.02) = 0.010% QG2 THR 10 - HN LEU 61 10.94 +/- 0.22 0.100% * 0.1359% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 61 29.93 +/- 6.01 0.001% * 0.1420% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 4.31, residual support = 13.2: T HN ILE 48 - HN LEU 61 4.88 +/- 0.29 99.863% * 99.9279% (0.87 4.31 13.25) = 100.000% kept HN ILE 9 - HN LEU 61 14.74 +/- 0.35 0.137% * 0.0721% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 13 chemical-shift based assignments, quality = 0.245, support = 2.54, residual support = 13.2: HB ILE 48 - HN LEU 61 4.59 +/- 0.20 97.885% * 77.9560% (0.25 2.54 13.25) = 99.945% kept HG LEU 68 - HN LEU 61 10.72 +/- 1.35 0.896% * 2.2079% (0.88 0.02 0.02) = 0.026% HB2 LEU 68 - HN LEU 61 10.86 +/- 0.88 0.644% * 2.1642% (0.87 0.02 0.02) = 0.018% HB2 GLU- 36 - HN LEU 61 12.74 +/- 0.97 0.256% * 1.0747% (0.43 0.02 0.02) = 0.004% HB2 MET 26 - HN LEU 61 14.64 +/- 0.67 0.101% * 2.2079% (0.88 0.02 0.02) = 0.003% HG3 GLU- 36 - HN LEU 61 14.64 +/- 0.46 0.095% * 1.2500% (0.50 0.02 0.02) = 0.002% QG GLU- 89 - HN LEU 61 17.44 +/- 0.61 0.034% * 2.2079% (0.88 0.02 0.02) = 0.001% QG GLU- 98 - HN LEU 61 21.11 +/- 3.10 0.018% * 1.9152% (0.77 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 61 20.98 +/- 1.75 0.014% * 2.1884% (0.87 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 61 20.60 +/- 1.05 0.013% * 2.1642% (0.87 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 61 20.96 +/- 1.07 0.012% * 2.1884% (0.87 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 61 24.99 +/- 3.90 0.007% * 2.0382% (0.81 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 61 18.26 +/- 0.26 0.025% * 0.4369% (0.17 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 2.14, residual support = 3.32: HG3 GLN 49 - HN LEU 61 3.93 +/- 0.33 98.193% * 94.8459% (0.71 2.14 3.32) = 99.992% kept HB2 LEU 31 - HN LEU 61 10.21 +/- 0.53 0.376% * 0.7590% (0.61 0.02 0.02) = 0.003% HB ILE 79 - HN LEU 61 9.07 +/- 0.46 0.735% * 0.2755% (0.22 0.02 0.02) = 0.002% HB VAL 43 - HN LEU 61 10.15 +/- 1.07 0.498% * 0.2755% (0.22 0.02 0.02) = 0.001% HB2 GLN 56 - HN LEU 61 13.15 +/- 0.27 0.076% * 0.8023% (0.64 0.02 0.02) = 0.001% HB VAL 38 - HN LEU 61 15.22 +/- 0.39 0.032% * 0.7590% (0.61 0.02 0.02) = 0.000% QG MET 96 - HN LEU 61 19.80 +/- 3.91 0.028% * 0.6702% (0.54 0.02 0.02) = 0.000% QB MET 18 - HN LEU 61 14.81 +/- 0.34 0.037% * 0.4147% (0.33 0.02 0.02) = 0.000% HB VAL 97 - HN LEU 61 22.85 +/- 4.51 0.008% * 0.5813% (0.46 0.02 0.02) = 0.000% QB LYS+ 99 - HN LEU 61 21.05 +/- 3.77 0.016% * 0.2755% (0.22 0.02 0.02) = 0.000% HB VAL 114 - HN LEU 61 57.65 +/- 8.73 0.000% * 0.3410% (0.27 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 2.49, residual support = 18.1: QD1 LEU 28 - HN LEU 61 4.54 +/- 0.36 100.000% *100.0000% (0.50 2.49 18.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 7.31, residual support = 41.7: HN THR 62 - HN LEU 61 3.89 +/- 0.17 99.862% * 99.4712% (0.43 7.31 41.73) = 99.999% kept HN ARG+ 78 - HN LEU 61 11.74 +/- 0.22 0.138% * 0.5288% (0.84 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 4.54, residual support = 32.4: O HA ASP- 6 - HN LEU 7 2.26 +/- 0.00 99.545% * 99.1776% (0.92 4.54 32.44) = 99.998% kept HA GLU- 19 - HN LEU 7 5.58 +/- 0.24 0.451% * 0.3856% (0.81 0.02 0.02) = 0.002% HA ILE 48 - HN LEU 7 12.28 +/- 0.21 0.004% * 0.4368% (0.92 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 174 (1.66, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 5.74, residual support = 80.1: O HB2 LEU 7 - HN LEU 7 2.78 +/- 0.22 77.392% * 97.4354% (0.84 5.74 80.21) = 99.886% kept HG LEU 7 - HN LEU 7 3.85 +/- 0.77 22.416% * 0.3833% (0.95 0.02 80.21) = 0.114% QG2 THR 10 - HN LEU 7 7.80 +/- 0.08 0.157% * 0.2208% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 7 13.68 +/- 0.27 0.005% * 0.3908% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 7 10.38 +/- 0.62 0.027% * 0.0685% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 7 16.67 +/- 0.39 0.002% * 0.1207% (0.30 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 7 25.49 +/- 3.29 0.000% * 0.3876% (0.96 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 24.70 +/- 1.18 0.000% * 0.1753% (0.43 0.02 0.02) = 0.000% QB LYS+ 118 - HN LEU 7 64.31 +/- 6.00 0.000% * 0.3902% (0.97 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 68.37 +/- 6.27 0.000% * 0.2372% (0.59 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 72.31 +/- 6.20 0.000% * 0.1903% (0.47 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.34, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.405, support = 1.85, residual support = 8.58: HB2 LYS+ 20 - HN LEU 7 4.35 +/- 0.39 28.287% * 67.2782% (0.81 3.69 17.13) = 50.091% kept O HB3 LEU 7 - HN LEU 7 3.75 +/- 0.07 63.327% * 29.9173% (0.27 4.93 80.21) = 49.866% HG2 LYS+ 20 - HN LEU 7 6.38 +/- 0.30 2.592% * 0.3169% (0.70 0.02 17.13) = 0.022% HB3 LYS+ 21 - HN LEU 7 5.82 +/- 0.31 4.795% * 0.0864% (0.19 0.02 27.60) = 0.011% QG2 THR 10 - HN LEU 7 7.80 +/- 0.08 0.790% * 0.3912% (0.87 0.02 0.02) = 0.008% HB3 LEU 35 - HN LEU 7 10.64 +/- 0.25 0.123% * 0.4355% (0.97 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN LEU 7 12.89 +/- 0.91 0.042% * 0.3495% (0.78 0.02 0.02) = 0.000% HB3 LEU 28 - HN LEU 7 12.92 +/- 0.48 0.040% * 0.3646% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 7 18.23 +/- 0.38 0.005% * 0.2125% (0.47 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 7 40.13 +/- 5.73 0.000% * 0.2125% (0.47 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 7 71.36 +/- 5.94 0.000% * 0.4355% (0.97 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 6.53, residual support = 27.6: HA LYS+ 21 - HN LEU 7 3.40 +/- 0.22 95.754% * 99.8797% (0.84 6.53 27.60) = 99.995% kept HA TYR 5 - HN LEU 7 5.77 +/- 0.03 4.246% * 0.1203% (0.33 0.02 5.92) = 0.005% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 177 (0.84, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 0.477, residual support = 0.261: QG2 ILE 79 - HN LEU 7 5.14 +/- 0.42 44.718% * 60.7528% (0.96 0.63 0.35) = 75.489% kept QD1 ILE 9 - HN LEU 7 5.63 +/- 0.87 31.569% * 27.1899% (0.81 0.34 0.11) = 23.851% QD1 LEU 68 - HN LEU 7 6.37 +/- 0.20 12.076% * 1.0989% (0.55 0.02 0.02) = 0.369% QG2 ILE 9 - HN LEU 7 7.82 +/- 0.17 3.494% * 1.7918% (0.89 0.02 0.11) = 0.174% QD1 LEU 50 - HN LEU 7 7.24 +/- 0.91 6.706% * 0.4321% (0.22 0.02 0.56) = 0.081% QD2 LEU 61 - HN LEU 7 10.06 +/- 0.33 0.789% * 0.4840% (0.24 0.02 0.02) = 0.011% HG LEU 71 - HN LEU 7 12.96 +/- 0.50 0.177% * 1.7918% (0.89 0.02 0.02) = 0.009% QD2 LEU 37 - HN LEU 7 12.35 +/- 1.30 0.282% * 0.9448% (0.47 0.02 0.02) = 0.007% QG2 VAL 39 - HN LEU 7 13.54 +/- 0.36 0.132% * 1.8362% (0.92 0.02 0.02) = 0.007% QG1 VAL 84 - HN LEU 7 17.11 +/- 1.08 0.034% * 1.7408% (0.87 0.02 0.02) = 0.002% QG2 VAL 84 - HN LEU 7 18.28 +/- 0.60 0.022% * 1.9367% (0.97 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 6 structures by 0.10 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 3.84, residual support = 32.4: HB2 ASP- 6 - HN LEU 7 3.87 +/- 0.15 89.769% * 98.9913% (0.89 3.84 32.44) = 99.991% kept HB2 TYR 5 - HN LEU 7 5.60 +/- 0.18 10.196% * 0.0755% (0.13 0.02 5.92) = 0.009% HG2 GLU- 36 - HN LEU 7 14.86 +/- 0.81 0.030% * 0.4052% (0.70 0.02 0.02) = 0.000% QB ASN 88 - HN LEU 7 19.85 +/- 0.69 0.005% * 0.5279% (0.92 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 4.91, residual support = 80.2: O HA LEU 7 - HN LEU 7 2.94 +/- 0.00 99.983% * 99.8347% (0.89 4.91 80.21) = 100.000% kept HA PHE 51 - HN LEU 7 12.49 +/- 0.16 0.017% * 0.1653% (0.36 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.837, support = 3.97, residual support = 32.3: HB3 ASP- 6 - HN LEU 7 4.50 +/- 0.24 54.442% * 96.8275% (0.84 3.99 32.44) = 99.617% kept HB3 TYR 5 - HN LEU 7 4.72 +/- 0.06 40.937% * 0.4485% (0.78 0.02 5.92) = 0.347% HB3 ASP- 75 - HN LEU 7 7.63 +/- 0.55 2.629% * 0.5589% (0.97 0.02 0.02) = 0.028% QG MET 18 - HN LEU 7 8.04 +/- 0.43 1.798% * 0.1911% (0.33 0.02 0.02) = 0.006% HB3 HIS 80 - HN LEU 7 12.06 +/- 0.15 0.148% * 0.5406% (0.93 0.02 0.02) = 0.002% QB ASN 29 - HN LEU 7 14.82 +/- 0.20 0.043% * 0.4485% (0.78 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 7 24.99 +/- 3.52 0.003% * 0.4679% (0.81 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LEU 7 28.06 +/- 1.41 0.001% * 0.5171% (0.89 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 6.48, residual support = 27.5: QD LYS+ 21 - HN LEU 7 5.41 +/- 0.30 50.232% * 97.9875% (0.74 6.49 27.60) = 99.805% kept HG12 ILE 9 - HN LEU 7 6.63 +/- 0.36 16.151% * 0.3543% (0.87 0.02 0.11) = 0.116% QG2 THR 10 - HN LEU 7 7.80 +/- 0.08 5.608% * 0.3705% (0.91 0.02 0.02) = 0.042% HB2 LYS+ 21 - HN LEU 7 6.05 +/- 0.54 27.435% * 0.0610% (0.15 0.02 27.60) = 0.034% QD LYS+ 32 - HN LEU 7 13.98 +/- 0.38 0.173% * 0.3737% (0.92 0.02 0.02) = 0.001% QG LYS+ 33 - HN LEU 7 14.38 +/- 0.26 0.143% * 0.2396% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 7 13.68 +/- 0.27 0.195% * 0.1495% (0.37 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN LEU 7 16.50 +/- 0.42 0.064% * 0.2869% (0.70 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 7 65.79 +/- 5.99 0.000% * 0.1771% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.471, support = 7.66, residual support = 17.1: HN LYS+ 20 - HN LEU 7 3.68 +/- 0.24 99.880% * 99.6329% (0.47 7.66 17.13) = 100.000% kept HN LYS+ 32 - HN LEU 7 11.41 +/- 0.20 0.120% * 0.3671% (0.67 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 3.57, residual support = 17.1: HA LYS+ 20 - HN LEU 7 5.17 +/- 0.19 93.765% * 96.4997% (0.84 3.57 17.13) = 99.962% kept HA PRO 23 - HN LEU 7 8.40 +/- 0.23 5.303% * 0.6210% (0.97 0.02 0.02) = 0.036% HB THR 10 - HN LEU 7 11.79 +/- 0.08 0.679% * 0.1090% (0.17 0.02 0.02) = 0.001% HB THR 11 - HN LEU 7 15.57 +/- 0.22 0.128% * 0.4275% (0.67 0.02 0.02) = 0.001% HA THR 41 - HN LEU 7 20.21 +/- 0.78 0.029% * 0.3524% (0.55 0.02 0.02) = 0.000% HA SER 45 - HN LEU 7 21.49 +/- 0.23 0.018% * 0.5199% (0.81 0.02 0.02) = 0.000% HA THR 14 - HN LEU 7 17.99 +/- 0.67 0.055% * 0.1552% (0.24 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 7 23.57 +/- 1.00 0.011% * 0.4984% (0.78 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 7 27.17 +/- 0.93 0.005% * 0.3275% (0.51 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 7 29.67 +/- 3.02 0.003% * 0.2336% (0.36 0.02 0.02) = 0.000% HA MET 96 - HN LEU 7 30.77 +/- 2.24 0.002% * 0.2559% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 3.5, residual support = 26.5: T HN GLU- 8 - HN LEU 7 4.50 +/- 0.02 99.031% * 96.9731% (0.74 3.50 26.53) = 99.997% kept HN GLY 25 - HN LEU 7 10.78 +/- 0.21 0.527% * 0.2982% (0.40 0.02 0.02) = 0.002% T HN LEU 71 - HN LEU 7 12.97 +/- 0.14 0.173% * 0.4983% (0.67 0.02 0.02) = 0.001% HN THR 2 - HN LEU 7 16.02 +/- 0.65 0.051% * 0.7254% (0.97 0.02 0.02) = 0.000% HN ASP- 54 - HN LEU 7 12.48 +/- 0.22 0.218% * 0.1435% (0.19 0.02 0.02) = 0.000% HN THR 106 - HN LEU 7 36.49 +/- 4.76 0.000% * 0.6505% (0.87 0.02 0.02) = 0.000% HN LYS+ 119 - HN LEU 7 73.90 +/- 6.88 0.000% * 0.7110% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 7.3, residual support = 79.6: O HA GLU- 19 - HN LYS+ 20 2.32 +/- 0.03 99.996% * 99.6883% (0.30 7.30 79.57) = 100.000% kept HA ILE 48 - HN LYS+ 20 13.17 +/- 0.31 0.003% * 0.1751% (0.19 0.02 0.02) = 0.000% HA GLU- 60 - HN LYS+ 20 17.77 +/- 0.43 0.001% * 0.1366% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 189 (1.34, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 8.66, residual support = 172.8: O HB2 LYS+ 20 - HN LYS+ 20 2.82 +/- 0.07 92.162% * 98.2385% (0.84 8.66 172.84) = 99.989% kept HG2 LYS+ 20 - HN LYS+ 20 4.85 +/- 0.29 3.952% * 0.1796% (0.67 0.02 172.84) = 0.008% HB3 LYS+ 21 - HN LYS+ 20 5.33 +/- 0.48 2.349% * 0.0458% (0.17 0.02 101.03) = 0.001% HB3 LEU 7 - HN LYS+ 20 5.97 +/- 0.43 1.134% * 0.0807% (0.30 0.02 17.13) = 0.001% QG2 THR 10 - HN LYS+ 20 7.12 +/- 0.24 0.365% * 0.2349% (0.87 0.02 0.02) = 0.001% HB3 LEU 35 - HN LYS+ 20 10.69 +/- 0.30 0.032% * 0.2592% (0.96 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 20 15.42 +/- 0.81 0.004% * 0.1999% (0.74 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 20 15.69 +/- 0.46 0.003% * 0.2269% (0.84 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 20 18.95 +/- 0.46 0.001% * 0.1376% (0.51 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 20 38.64 +/- 5.52 0.000% * 0.1376% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 69.87 +/- 5.92 0.000% * 0.2592% (0.96 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.916, support = 8.65, residual support = 172.7: O HB3 LYS+ 20 - HN LYS+ 20 3.61 +/- 0.09 68.046% * 98.7577% (0.92 8.66 172.84) = 99.914% kept HG3 LYS+ 20 - HN LYS+ 20 4.19 +/- 0.31 29.943% * 0.1843% (0.74 0.02 172.84) = 0.082% HG3 ARG+ 78 - HN LYS+ 20 8.14 +/- 0.60 0.581% * 0.1657% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 20 7.12 +/- 0.24 1.170% * 0.0768% (0.31 0.02 0.02) = 0.001% QG2 THR 14 - HN LYS+ 20 11.14 +/- 1.23 0.098% * 0.1931% (0.78 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 20 11.33 +/- 0.66 0.076% * 0.1560% (0.63 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 20 12.00 +/- 0.25 0.050% * 0.1657% (0.67 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 20 13.79 +/- 1.18 0.025% * 0.2015% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 20 15.67 +/- 0.33 0.010% * 0.0992% (0.40 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.704, support = 8.22, residual support = 79.6: HB2 GLU- 19 - HN LYS+ 20 2.98 +/- 0.15 98.907% * 98.3847% (0.70 8.22 79.57) = 99.998% kept HB ILE 9 - HN LYS+ 20 6.60 +/- 0.22 0.896% * 0.1478% (0.43 0.02 17.07) = 0.001% HG2 PRO 17 - HN LYS+ 20 10.38 +/- 0.47 0.066% * 0.3232% (0.95 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 20 11.76 +/- 0.31 0.027% * 0.2754% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 20 10.18 +/- 0.24 0.065% * 0.1018% (0.30 0.02 0.02) = 0.000% HG3 PRO 23 - HN LYS+ 20 12.51 +/- 0.12 0.019% * 0.1237% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LYS+ 20 15.11 +/- 0.41 0.006% * 0.2000% (0.59 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LYS+ 20 15.29 +/- 0.62 0.006% * 0.1237% (0.36 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 20 15.84 +/- 0.43 0.005% * 0.0822% (0.24 0.02 0.02) = 0.000% HB2 MET 46 - HN LYS+ 20 16.94 +/- 0.36 0.003% * 0.0509% (0.15 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 20 25.91 +/- 3.95 0.000% * 0.1867% (0.55 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 8.8, residual support = 172.8: O HA LYS+ 20 - HN LYS+ 20 2.89 +/- 0.01 99.952% * 98.1200% (0.67 8.80 172.84) = 100.000% kept HA PRO 23 - HN LYS+ 20 11.05 +/- 0.09 0.032% * 0.2998% (0.89 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 20 13.84 +/- 0.26 0.008% * 0.2817% (0.84 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 20 15.73 +/- 0.73 0.004% * 0.1335% (0.40 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 20 19.24 +/- 0.82 0.001% * 0.1219% (0.36 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 20 21.65 +/- 0.34 0.001% * 0.2101% (0.63 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 20 23.38 +/- 0.85 0.000% * 0.1970% (0.59 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 18.86 +/- 0.52 0.001% * 0.0501% (0.15 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 20 26.90 +/- 0.73 0.000% * 0.2358% (0.70 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 22.70 +/- 1.03 0.000% * 0.0810% (0.24 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 20 30.30 +/- 1.79 0.000% * 0.1970% (0.59 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 28.50 +/- 2.81 0.000% * 0.0723% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.23, support = 0.0171, residual support = 40.2: HB3 TYR 22 - HN LYS+ 20 7.61 +/- 0.71 89.278% * 8.0639% (0.27 0.02 47.13) = 85.291% kept HG2 MET 46 - HN LYS+ 20 15.25 +/- 0.36 1.508% * 27.4356% (0.92 0.02 0.02) = 4.901% HG2 PRO 23 - HN LYS+ 20 12.33 +/- 0.11 5.417% * 6.4571% (0.22 0.02 0.02) = 4.144% HB2 GLN 49 - HN LYS+ 20 14.36 +/- 0.33 2.192% * 13.0030% (0.43 0.02 0.02) = 3.377% HG2 GLN 49 - HN LYS+ 20 15.65 +/- 0.69 1.347% * 11.9235% (0.40 0.02 0.02) = 1.902% HB VAL 84 - HN LYS+ 20 21.33 +/- 0.75 0.207% * 9.8932% (0.33 0.02 0.02) = 0.243% QG GLU- 94 - HN LYS+ 20 27.30 +/- 2.00 0.052% * 23.2238% (0.78 0.02 0.02) = 0.143% Distance limit 5.50 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 10.0, residual support = 101.0: T HN LYS+ 21 - HN LYS+ 20 4.16 +/- 0.04 100.000% *100.0000% (0.89 10.00 101.03) = 100.000% kept Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.59, residual support = 1.59: HA GLU- 8 - HN LYS+ 20 3.16 +/- 0.25 100.000% *100.0000% (0.84 1.59 1.59) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.586, support = 4.16, residual support = 17.0: HG12 ILE 9 - HN LYS+ 20 4.81 +/- 0.53 61.484% * 96.0656% (0.59 4.17 17.07) = 99.741% kept QD LYS+ 21 - HN LYS+ 20 6.55 +/- 0.40 10.624% * 0.7438% (0.95 0.02 101.03) = 0.133% QG2 THR 10 - HN LYS+ 20 7.12 +/- 0.24 5.829% * 0.7016% (0.90 0.02 0.02) = 0.069% HD3 LYS+ 20 - HN LYS+ 20 5.72 +/- 0.30 21.771% * 0.1502% (0.19 0.02 172.84) = 0.055% QD LYS+ 32 - HN LYS+ 20 15.13 +/- 0.42 0.062% * 0.7438% (0.95 0.02 0.02) = 0.001% QG LYS+ 33 - HN LYS+ 20 14.82 +/- 0.31 0.070% * 0.2342% (0.30 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 20 14.28 +/- 0.55 0.090% * 0.1502% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 20 16.26 +/- 0.37 0.040% * 0.3187% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 20 16.94 +/- 0.39 0.031% * 0.3120% (0.40 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 20 64.29 +/- 5.99 0.000% * 0.5799% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 197 (0.85, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 2.93, residual support = 17.0: QD1 ILE 9 - HN LYS+ 20 4.30 +/- 0.60 63.416% * 95.0008% (0.94 2.93 17.07) = 99.765% kept QD1 LEU 7 - HN LYS+ 20 5.50 +/- 0.58 17.868% * 0.3008% (0.43 0.02 17.13) = 0.089% QG2 ILE 79 - HN LYS+ 20 5.73 +/- 0.47 12.424% * 0.4070% (0.59 0.02 0.02) = 0.084% QG2 ILE 9 - HN LYS+ 20 6.76 +/- 0.23 4.357% * 0.6018% (0.87 0.02 17.07) = 0.043% QD1 LEU 68 - HN LYS+ 20 8.90 +/- 0.25 0.891% * 0.6577% (0.95 0.02 0.02) = 0.010% QD1 LEU 50 - HN LYS+ 20 9.69 +/- 1.10 0.629% * 0.4609% (0.67 0.02 0.02) = 0.005% QD2 LEU 37 - HN LYS+ 20 11.52 +/- 1.62 0.255% * 0.6347% (0.92 0.02 0.02) = 0.003% QG2 VAL 39 - HN LYS+ 20 12.63 +/- 0.43 0.106% * 0.5820% (0.84 0.02 0.02) = 0.001% QG1 VAL 84 - HN LYS+ 20 17.15 +/- 1.17 0.018% * 0.6194% (0.89 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 20 16.22 +/- 0.46 0.025% * 0.3008% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 20 18.35 +/- 0.59 0.011% * 0.4341% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.335, support = 0.0184, residual support = 7.01: HN MET 18 - HN LYS+ 20 6.78 +/- 0.20 84.489% * 42.0965% (0.36 0.02 7.62) = 91.998% kept HN TYR 5 - HN LYS+ 20 9.07 +/- 0.27 15.259% * 19.6434% (0.17 0.02 0.02) = 7.753% HN VAL 43 - HN LYS+ 20 18.00 +/- 0.63 0.252% * 38.2601% (0.33 0.02 0.02) = 0.249% Distance limit 5.01 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 200 (1.76, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.269, support = 8.55, residual support = 172.8: HD2 LYS+ 20 - HN LYS+ 20 4.71 +/- 0.11 88.949% * 94.4705% (0.27 8.56 172.84) = 99.948% kept QB ARG+ 78 - HN LYS+ 20 8.57 +/- 0.44 2.614% * 0.7873% (0.96 0.02 0.02) = 0.024% QG2 THR 10 - HN LYS+ 20 7.12 +/- 0.24 7.701% * 0.2438% (0.30 0.02 0.02) = 0.022% HD2 LYS+ 34 - HN LYS+ 20 12.70 +/- 0.30 0.237% * 0.6635% (0.81 0.02 0.02) = 0.002% QD1 LEU 71 - HN LYS+ 20 14.00 +/- 1.28 0.150% * 0.7943% (0.97 0.02 0.02) = 0.001% HB2 LEU 37 - HN LYS+ 20 13.86 +/- 0.79 0.149% * 0.5138% (0.63 0.02 0.02) = 0.001% HB3 LEU 71 - HN LYS+ 20 15.64 +/- 0.53 0.068% * 0.6890% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 20 16.26 +/- 0.37 0.054% * 0.4910% (0.60 0.02 0.02) = 0.000% HB2 LEU 61 - HN LYS+ 20 15.71 +/- 0.42 0.066% * 0.3561% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 20 21.38 +/- 0.28 0.010% * 0.1981% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 20 38.27 +/- 5.47 0.001% * 0.7925% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.34, residual support = 17.1: HN ILE 9 - HN LYS+ 20 4.63 +/- 0.25 99.940% * 99.8666% (0.97 3.34 17.07) = 100.000% kept HN ILE 48 - HN LYS+ 20 15.99 +/- 0.31 0.060% * 0.1334% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.468, support = 7.86, residual support = 42.7: O HA ARG+ 47 - HN ILE 48 2.23 +/- 0.01 99.899% * 98.9240% (0.47 7.86 42.74) = 100.000% kept HA LEU 61 - HN ILE 48 7.15 +/- 0.33 0.097% * 0.3033% (0.56 0.02 13.25) = 0.000% HA SER 67 - HN ILE 48 15.12 +/- 0.48 0.001% * 0.3033% (0.56 0.02 0.02) = 0.000% HA SER 27 - HN ILE 48 13.96 +/- 0.44 0.002% * 0.0874% (0.16 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 17.04 +/- 0.26 0.001% * 0.1654% (0.31 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 17.03 +/- 0.68 0.001% * 0.1292% (0.24 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 17.24 +/- 1.36 0.001% * 0.0874% (0.16 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.16, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.584, support = 7.05, residual support = 138.8: O HB ILE 48 - HN ILE 48 3.32 +/- 0.34 99.579% * 98.8761% (0.58 7.05 138.82) = 99.999% kept HB2 GLU- 36 - HN ILE 48 9.08 +/- 0.59 0.301% * 0.2590% (0.54 0.02 0.02) = 0.001% HG LEU 68 - HN ILE 48 12.66 +/- 1.31 0.044% * 0.0780% (0.16 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 13.23 +/- 0.89 0.031% * 0.1053% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - HN ILE 48 14.20 +/- 0.42 0.019% * 0.0780% (0.16 0.02 0.02) = 0.000% QG GLU- 98 - HN ILE 48 17.48 +/- 2.47 0.008% * 0.1588% (0.33 0.02 0.02) = 0.000% HB2 MET 26 - HN ILE 48 15.71 +/- 0.53 0.010% * 0.0780% (0.16 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 21.36 +/- 3.29 0.002% * 0.1366% (0.28 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ILE 48 19.64 +/- 0.76 0.003% * 0.1053% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 23.18 +/- 1.75 0.001% * 0.0625% (0.13 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ILE 48 23.13 +/- 0.92 0.001% * 0.0625% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.237, support = 0.0101, residual support = 15.6: HB3 GLN 49 - HN ILE 48 6.31 +/- 0.15 25.917% * 12.4348% (0.47 0.02 30.78) = 50.723% kept HG2 ARG+ 47 - HN ILE 48 5.35 +/- 0.11 69.408% * 3.8722% (0.15 0.02 42.74) = 42.301% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 1.631% * 11.1296% (0.42 0.02 0.02) = 2.857% HB3 LYS+ 58 - HN ILE 48 11.08 +/- 0.58 0.920% * 13.8978% (0.52 0.02 0.02) = 2.012% HB2 LEU 57 - HN ILE 48 11.55 +/- 0.55 0.722% * 5.8283% (0.22 0.02 0.02) = 0.662% HB3 LEU 37 - HN ILE 48 14.76 +/- 0.34 0.160% * 15.3918% (0.58 0.02 0.02) = 0.387% HB VAL 73 - HN ILE 48 13.27 +/- 0.52 0.309% * 7.5589% (0.28 0.02 0.02) = 0.368% QD LYS+ 58 - HN ILE 48 12.58 +/- 0.32 0.421% * 3.4573% (0.13 0.02 0.02) = 0.229% HD3 LYS+ 34 - HN ILE 48 13.49 +/- 0.37 0.274% * 4.7930% (0.18 0.02 0.02) = 0.207% QD LYS+ 66 - HN ILE 48 16.73 +/- 0.37 0.076% * 12.9711% (0.49 0.02 0.02) = 0.155% HG2 LYS+ 34 - HN ILE 48 14.71 +/- 0.33 0.162% * 3.8722% (0.15 0.02 0.02) = 0.099% QB ARG+ 115 - HN ILE 48 51.81 +/- 7.43 0.000% * 4.7930% (0.18 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 20 structures by 1.12 A, eliminated. Peak unassigned. Peak 206 (1.32, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.307, support = 6.8, residual support = 138.8: HG12 ILE 48 - HN ILE 48 2.32 +/- 0.88 99.180% * 97.1061% (0.31 6.80 138.82) = 99.998% kept HB3 LEU 35 - HN ILE 48 7.30 +/- 0.26 0.523% * 0.2433% (0.26 0.02 0.02) = 0.001% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.108% * 0.4630% (0.50 0.02 0.02) = 0.001% QG LYS+ 92 - HN ILE 48 13.52 +/- 2.00 0.054% * 0.2641% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 12.51 +/- 0.46 0.032% * 0.4345% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.52 +/- 0.60 0.019% * 0.4707% (0.51 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 48 10.11 +/- 0.75 0.064% * 0.0837% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.69 +/- 0.24 0.015% * 0.0837% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ILE 48 19.43 +/- 0.24 0.002% * 0.4867% (0.52 0.02 0.02) = 0.000% QG LYS+ 21 - HN ILE 48 17.82 +/- 0.31 0.003% * 0.1208% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 66.04 +/- 7.43 0.000% * 0.2433% (0.26 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.354, support = 7.35, residual support = 138.8: QG2 ILE 48 - HN ILE 48 3.32 +/- 0.33 91.970% * 99.3245% (0.35 7.36 138.82) = 99.963% kept QD1 LEU 61 - HN ILE 48 5.94 +/- 1.11 7.226% * 0.4413% (0.58 0.02 13.25) = 0.035% QD2 LEU 35 - HN ILE 48 7.68 +/- 0.60 0.804% * 0.2342% (0.31 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 7.64, residual support = 138.8: O HA ILE 48 - HN ILE 48 2.94 +/- 0.00 99.994% * 99.5397% (0.58 7.64 138.82) = 100.000% kept HA GLU- 19 - HN ILE 48 16.43 +/- 0.38 0.003% * 0.2516% (0.56 0.02 0.02) = 0.000% HA ASP- 6 - HN ILE 48 17.02 +/- 0.19 0.003% * 0.2087% (0.47 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.146, support = 6.8, residual support = 138.8: HG13 ILE 48 - HN ILE 48 3.66 +/- 0.49 99.248% * 95.2455% (0.15 6.80 138.82) = 99.995% kept HB3 LEU 57 - HN ILE 48 11.44 +/- 0.51 0.155% * 1.0623% (0.55 0.02 0.02) = 0.002% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.326% * 0.4834% (0.25 0.02 0.02) = 0.002% QG2 THR 42 - HN ILE 48 10.38 +/- 0.51 0.264% * 0.4617% (0.24 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN ILE 48 18.90 +/- 0.75 0.007% * 1.1205% (0.58 0.02 0.02) = 0.000% QG2 THR 111 - HN ILE 48 38.39 +/- 6.81 0.000% * 1.1230% (0.58 0.02 0.02) = 0.000% QG LYS+ 118 - HN ILE 48 60.48 +/- 7.25 0.000% * 0.5035% (0.26 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 210 (0.64, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.488, support = 6.45, residual support = 138.8: QD1 ILE 48 - HN ILE 48 2.45 +/- 0.66 99.953% * 99.5942% (0.49 6.45 138.82) = 100.000% kept QD1 LEU 31 - HN ILE 48 10.58 +/- 0.34 0.043% * 0.2539% (0.40 0.02 0.02) = 0.000% QB ALA 24 - HN ILE 48 15.84 +/- 0.31 0.004% * 0.1519% (0.24 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.47, 9.11, 125.01 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 6.54, residual support = 42.7: HB3 ARG+ 47 - HN ILE 48 3.87 +/- 0.45 95.431% * 95.8880% (0.16 6.55 42.74) = 99.958% kept HG12 ILE 79 - HN ILE 48 7.00 +/- 0.49 3.483% * 0.9449% (0.52 0.02 0.02) = 0.036% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.385% * 1.0355% (0.57 0.02 0.02) = 0.004% QG LYS+ 33 - HN ILE 48 11.89 +/- 0.49 0.146% * 0.3954% (0.22 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ILE 48 11.08 +/- 0.58 0.206% * 0.2317% (0.13 0.02 0.02) = 0.001% HG13 ILE 9 - HN ILE 48 12.01 +/- 0.67 0.148% * 0.1626% (0.09 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ILE 48 13.13 +/- 1.18 0.089% * 0.2346% (0.13 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 12.50 +/- 0.80 0.105% * 0.1626% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 19.45 +/- 0.28 0.007% * 0.9449% (0.52 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.83, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.467, support = 3.51, residual support = 12.2: HB3 MET 46 - HN ILE 48 5.01 +/- 0.12 58.518% * 96.6534% (0.47 3.52 12.18) = 99.772% kept QB LYS+ 32 - HN ILE 48 5.77 +/- 0.36 26.056% * 0.1909% (0.16 0.02 0.02) = 0.088% HB2 LEU 35 - HN ILE 48 7.68 +/- 0.27 4.550% * 0.6496% (0.55 0.02 0.02) = 0.052% HG LEU 35 - HN ILE 48 8.41 +/- 0.71 2.948% * 0.6496% (0.55 0.02 0.02) = 0.034% HG2 LYS+ 32 - HN ILE 48 8.91 +/- 0.50 1.918% * 0.6340% (0.54 0.02 0.02) = 0.021% HB2 LEU 50 - HN ILE 48 8.79 +/- 0.44 2.103% * 0.5736% (0.49 0.02 0.02) = 0.021% HB VAL 82 - HN ILE 48 8.55 +/- 0.38 2.462% * 0.1909% (0.16 0.02 2.96) = 0.008% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.918% * 0.1172% (0.10 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ILE 48 11.08 +/- 0.58 0.516% * 0.1694% (0.14 0.02 0.02) = 0.002% HG3 PRO 17 - HN ILE 48 20.72 +/- 0.80 0.012% * 0.1712% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 2.53, residual support = 9.09: HG2 GLU- 60 - HN ILE 48 4.57 +/- 0.46 100.000% *100.0000% (0.55 2.53 9.09) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 7.27, residual support = 42.7: HD3 ARG+ 47 - HN ILE 48 4.46 +/- 0.34 99.808% * 98.1584% (0.15 7.27 42.74) = 99.998% kept HE2 LYS+ 58 - HN ILE 48 14.15 +/- 0.76 0.122% * 1.0824% (0.58 0.02 0.02) = 0.001% HB2 TYR 100 - HN ILE 48 20.97 +/- 3.71 0.025% * 0.6128% (0.33 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ILE 48 16.31 +/- 0.40 0.045% * 0.1465% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.462, support = 0.0171, residual support = 0.0171: T HN SER 27 - HN ILE 48 14.94 +/- 0.39 50.020% * 85.6791% (0.54 0.02 0.02) = 85.689% kept HN LEU 7 - HN ILE 48 14.94 +/- 0.20 49.980% * 14.3209% (0.09 0.02 0.02) = 14.311% Distance limit 5.50 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 4.87, residual support = 30.8: HA GLN 49 - HN ILE 48 4.95 +/- 0.06 100.000% *100.0000% (0.56 4.87 30.78) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 10 chemical-shift based assignments, quality = 0.415, support = 1.74, residual support = 4.15: O QB GLU- 98 - HN GLU- 98 2.97 +/- 0.21 99.729% * 92.9213% (0.41 1.75 4.15) = 99.998% kept QB GLU- 101 - HN GLU- 98 8.79 +/- 1.37 0.234% * 0.6532% (0.25 0.02 0.02) = 0.002% QB GLU- 89 - HN GLU- 98 15.25 +/- 2.53 0.010% * 0.8378% (0.33 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 98 16.03 +/- 2.45 0.009% * 0.9238% (0.36 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 98 20.21 +/- 3.75 0.006% * 1.1308% (0.44 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 98 18.21 +/- 3.57 0.007% * 0.4743% (0.18 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 98 16.51 +/- 1.68 0.006% * 0.4743% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 98 30.41 +/- 3.63 0.000% * 0.9238% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 35.08 +/- 4.25 0.000% * 1.1435% (0.45 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 98 29.75 +/- 2.28 0.000% * 0.5172% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 13 chemical-shift based assignments, quality = 0.39, support = 2.41, residual support = 4.15: QG GLU- 98 - HN GLU- 98 3.95 +/- 0.53 98.940% * 91.7462% (0.39 2.41 4.15) = 99.991% kept QG GLU- 101 - HN GLU- 98 9.77 +/- 1.39 0.862% * 0.8110% (0.41 0.02 0.02) = 0.008% QG GLU- 89 - HN GLU- 98 14.73 +/- 2.54 0.092% * 0.8786% (0.45 0.02 0.02) = 0.001% HG3 GLU- 36 - HN GLU- 98 17.12 +/- 3.50 0.046% * 0.4974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 98 16.70 +/- 3.08 0.039% * 0.4276% (0.22 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 98 20.87 +/- 3.61 0.015% * 0.2443% (0.12 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 98 29.08 +/- 4.18 0.002% * 0.8786% (0.45 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 98 29.98 +/- 3.94 0.001% * 0.8612% (0.44 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 98 30.31 +/- 3.94 0.001% * 0.8786% (0.45 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 98 31.01 +/- 2.36 0.001% * 0.8612% (0.44 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 98 38.56 +/- 4.15 0.000% * 0.8708% (0.45 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 98 38.51 +/- 3.90 0.000% * 0.8708% (0.45 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 98 32.38 +/- 3.72 0.001% * 0.1739% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.31, residual support = 9.27: O HA VAL 97 - HN GLU- 98 2.52 +/- 0.42 100.000% * 98.7343% (0.45 2.31 9.27) = 100.000% kept HA1 GLY 53 - HN GLU- 98 31.21 +/- 2.19 0.000% * 0.8488% (0.45 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 44.35 +/- 7.07 0.000% * 0.4168% (0.22 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 0.474, residual support = 3.51: HA LYS+ 99 - HN GLU- 98 4.13 +/- 0.09 96.678% * 70.5325% (0.29 0.47 3.52) = 99.825% kept HB THR 85 - HN GLU- 98 9.54 +/- 2.13 1.470% * 4.3488% (0.42 0.02 0.02) = 0.094% HA GLU- 101 - HN GLU- 98 9.44 +/- 1.17 1.009% * 3.6812% (0.36 0.02 0.02) = 0.054% HA GLU- 94 - HN GLU- 98 11.40 +/- 1.60 0.741% * 2.0611% (0.20 0.02 0.02) = 0.022% HA LYS+ 92 - HN GLU- 98 13.97 +/- 2.17 0.098% * 2.9740% (0.29 0.02 0.02) = 0.004% HA MET 26 - HN GLU- 98 30.75 +/- 4.28 0.001% * 2.0611% (0.20 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 98 37.72 +/- 3.82 0.000% * 4.5566% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 98 30.46 +/- 4.44 0.001% * 0.7093% (0.07 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 98 49.89 +/- 7.89 0.000% * 4.5870% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 98 42.42 +/- 3.70 0.000% * 2.9740% (0.29 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 98 33.75 +/- 2.39 0.000% * 0.7093% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 98 41.26 +/- 3.62 0.000% * 0.8051% (0.08 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.306, support = 2.47, residual support = 9.2: HB VAL 97 - HN GLU- 98 3.53 +/- 0.89 58.628% * 90.5858% (0.31 2.49 9.27) = 99.307% kept QB LYS+ 99 - HN GLU- 98 4.08 +/- 0.61 29.179% * 1.0017% (0.42 0.02 3.52) = 0.547% QG MET 96 - HN GLU- 98 5.61 +/- 1.20 12.120% * 0.6423% (0.27 0.02 0.02) = 0.146% QG MET 102 - HN GLU- 98 12.53 +/- 0.88 0.041% * 0.5155% (0.22 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 98 14.53 +/- 2.25 0.020% * 0.8845% (0.38 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 98 20.91 +/- 4.06 0.006% * 1.0220% (0.43 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 98 21.83 +/- 1.86 0.001% * 0.8845% (0.38 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 98 21.30 +/- 2.82 0.002% * 0.4354% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 98 24.10 +/- 3.37 0.001% * 0.8093% (0.34 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 98 23.06 +/- 2.13 0.001% * 0.6423% (0.27 0.02 0.02) = 0.000% HB ILE 79 - HN GLU- 98 25.55 +/- 2.67 0.001% * 1.0017% (0.42 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 98 29.61 +/- 3.92 0.000% * 0.2641% (0.11 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 98 30.50 +/- 2.29 0.000% * 0.3612% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 98 43.94 +/- 7.13 0.000% * 0.9497% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 2.73, residual support = 9.27: T HN VAL 97 - HN GLU- 98 3.95 +/- 0.69 99.999% * 99.3271% (0.44 2.73 9.27) = 100.000% kept HN GLY 53 - HN GLU- 98 31.01 +/- 2.22 0.001% * 0.4199% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN GLU- 98 54.64 +/- 8.18 0.000% * 0.2530% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.41, residual support = 45.2: O HA MET 18 - HN GLU- 19 2.27 +/- 0.07 99.999% * 98.2977% (0.65 5.41 45.24) = 100.000% kept HA SER 27 - HN GLU- 19 19.73 +/- 0.21 0.000% * 0.5038% (0.90 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 19 17.79 +/- 0.32 0.000% * 0.2108% (0.38 0.02 0.02) = 0.000% HA ASN 88 - HN GLU- 19 20.79 +/- 0.72 0.000% * 0.5185% (0.92 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 24.20 +/- 0.36 0.000% * 0.4692% (0.84 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.58, residual support = 105.4: HG2 GLU- 19 - HN GLU- 19 2.44 +/- 0.60 99.976% * 98.5534% (0.61 7.58 105.36) = 100.000% kept HB3 TYR 22 - HN GLU- 19 11.67 +/- 0.60 0.017% * 0.3846% (0.90 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 19 15.78 +/- 0.31 0.003% * 0.4251% (0.99 0.02 0.02) = 0.000% HG2 MET 46 - HN GLU- 19 15.17 +/- 0.36 0.004% * 0.1463% (0.34 0.02 0.02) = 0.000% HB VAL 84 - HN GLU- 19 21.04 +/- 0.59 0.000% * 0.4057% (0.95 0.02 0.02) = 0.000% QG GLU- 94 - HN GLU- 19 27.05 +/- 1.67 0.000% * 0.0849% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.83, residual support = 45.2: QG MET 18 - HN GLU- 19 2.64 +/- 0.28 99.983% * 99.3740% (0.87 6.83 45.24) = 100.000% kept HB3 TYR 5 - HN GLU- 19 12.79 +/- 0.21 0.009% * 0.1378% (0.41 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 19 13.30 +/- 0.24 0.007% * 0.0746% (0.22 0.02 0.02) = 0.000% HB2 ASP- 90 - HN GLU- 19 19.55 +/- 0.90 0.001% * 0.1035% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 19 22.48 +/- 0.44 0.000% * 0.2169% (0.65 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLU- 19 26.52 +/- 1.27 0.000% * 0.0932% (0.28 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 7.18, residual support = 105.4: O HA GLU- 19 - HN GLU- 19 2.92 +/- 0.00 99.993% * 99.8186% (0.34 7.18 105.36) = 100.000% kept HA ILE 48 - HN GLU- 19 14.51 +/- 0.25 0.007% * 0.1814% (0.22 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 6.75, residual support = 79.5: HG3 LYS+ 20 - HN GLU- 19 4.74 +/- 0.49 75.698% * 98.7399% (0.99 6.76 79.57) = 99.952% kept HB3 LYS+ 20 - HN GLU- 19 6.62 +/- 0.08 10.769% * 0.1908% (0.65 0.02 79.57) = 0.027% QG2 THR 10 - HN GLU- 19 7.01 +/- 0.25 8.014% * 0.0879% (0.30 0.02 0.02) = 0.009% QG2 THR 14 - HN GLU- 19 8.63 +/- 1.04 2.732% * 0.1322% (0.45 0.02 0.02) = 0.005% QG2 THR 11 - HN GLU- 19 9.84 +/- 0.71 1.138% * 0.2790% (0.95 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN GLU- 19 9.20 +/- 0.57 1.534% * 0.1006% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN GLU- 19 17.71 +/- 0.41 0.030% * 0.2254% (0.76 0.02 0.02) = 0.000% QG2 THR 2 - HN GLU- 19 17.37 +/- 1.17 0.036% * 0.1436% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - HN GLU- 19 16.21 +/- 0.24 0.050% * 0.1006% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 5.39, residual support = 53.9: QD TYR 5 - HN ASP- 6 3.73 +/- 0.13 99.895% * 99.6903% (0.89 5.39 53.90) = 100.000% kept QD PHE 51 - HN ASP- 6 11.78 +/- 0.36 0.105% * 0.3097% (0.75 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 4.23, residual support = 18.3: O HB3 ASP- 6 - HN ASP- 6 2.56 +/- 0.46 66.030% * 55.4241% (0.85 5.21 22.52) = 81.285% kept HB3 TYR 5 - HN ASP- 6 3.19 +/- 0.06 19.311% * 43.4627% (0.61 5.62 53.90) = 18.642% HB3 ASP- 75 - HN ASP- 6 3.42 +/- 0.56 14.645% * 0.2230% (0.89 0.02 19.52) = 0.073% QG MET 18 - HN ASP- 6 11.63 +/- 0.43 0.008% * 0.0561% (0.22 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 6 14.54 +/- 0.13 0.002% * 0.2018% (0.80 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 6 16.36 +/- 0.22 0.001% * 0.2018% (0.80 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 14.73 +/- 0.37 0.002% * 0.0347% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 6 28.35 +/- 3.60 0.000% * 0.2077% (0.82 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 31.39 +/- 1.52 0.000% * 0.1880% (0.75 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 6.39, residual support = 53.9: O HA TYR 5 - HN ASP- 6 2.26 +/- 0.01 99.329% * 99.7566% (0.88 6.39 53.90) = 99.998% kept HA LYS+ 21 - HN ASP- 6 5.21 +/- 0.10 0.671% * 0.2434% (0.68 0.02 40.74) = 0.002% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.37, residual support = 22.5: O HB2 ASP- 6 - HN ASP- 6 3.31 +/- 0.20 99.995% * 99.5170% (0.85 5.37 22.52) = 100.000% kept HG2 GLU- 36 - HN ASP- 6 18.40 +/- 0.84 0.004% * 0.1210% (0.28 0.02 0.02) = 0.000% QB ASN 88 - HN ASP- 6 22.99 +/- 0.64 0.001% * 0.3620% (0.82 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 4.97, residual support = 19.5: HA ASP- 75 - HN ASP- 6 1.99 +/- 0.14 99.984% * 97.9364% (0.86 4.97 19.52) = 100.000% kept HA LYS+ 69 - HN ASP- 6 9.13 +/- 0.29 0.012% * 0.3659% (0.80 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 6 14.99 +/- 0.37 0.001% * 0.3267% (0.72 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 6 11.83 +/- 0.53 0.003% * 0.0715% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 6 17.06 +/- 0.29 0.000% * 0.3408% (0.75 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 6 16.92 +/- 0.19 0.000% * 0.3118% (0.68 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 6 19.32 +/- 0.16 0.000% * 0.1531% (0.34 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 6 19.73 +/- 0.18 0.000% * 0.1531% (0.34 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 6 34.32 +/- 2.24 0.000% * 0.3408% (0.75 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 6.7, residual support = 22.5: O HA ASP- 6 - HN ASP- 6 2.91 +/- 0.01 99.867% * 99.5700% (0.89 6.70 22.52) = 100.000% kept HA GLU- 19 - HN ASP- 6 8.87 +/- 0.29 0.128% * 0.1921% (0.58 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 6 15.15 +/- 0.16 0.005% * 0.2378% (0.72 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 246 (0.82, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.248, support = 5.24, residual support = 32.4: QD2 LEU 7 - HN ASP- 6 2.84 +/- 0.34 99.629% * 95.7890% (0.25 5.24 32.44) = 99.998% kept QG2 ILE 79 - HN ASP- 6 8.04 +/- 0.42 0.247% * 0.5408% (0.37 0.02 0.02) = 0.001% QD2 LEU 61 - HN ASP- 6 11.18 +/- 0.30 0.033% * 1.2894% (0.88 0.02 0.02) = 0.000% QD2 LEU 28 - HN ASP- 6 11.13 +/- 0.61 0.039% * 0.4487% (0.30 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 6 12.71 +/- 0.47 0.016% * 0.7448% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 6 11.21 +/- 0.17 0.032% * 0.2304% (0.16 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 6 16.87 +/- 0.35 0.003% * 0.2603% (0.18 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 6 20.90 +/- 0.62 0.001% * 0.4937% (0.34 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 6 19.75 +/- 1.03 0.001% * 0.2030% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.67, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.35, support = 1.76, residual support = 19.6: HG LEU 7 - HN ASP- 6 5.37 +/- 0.66 65.908% * 42.2579% (0.58 2.91 32.44) = 60.506% kept HB2 LEU 7 - HN ASP- 6 6.15 +/- 0.14 32.346% * 56.1904% (0.40 5.59 32.44) = 39.484% QG2 THR 10 - HN ASP- 6 10.19 +/- 0.07 1.483% * 0.2390% (0.48 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN ASP- 6 13.62 +/- 0.28 0.259% * 0.4437% (0.88 0.02 0.02) = 0.002% QD LYS+ 99 - HN ASP- 6 28.86 +/- 3.40 0.004% * 0.3745% (0.75 0.02 0.02) = 0.000% QB LYS+ 118 - HN ASP- 6 67.10 +/- 6.25 0.000% * 0.3256% (0.65 0.02 0.02) = 0.000% QD LYS+ 119 - HN ASP- 6 71.19 +/- 6.44 0.000% * 0.0998% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 6 75.12 +/- 6.38 0.000% * 0.0692% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.15 A, eliminated. Peak unassigned. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.422, support = 2.76, residual support = 10.6: T HN ASP- 75 - HN ASP- 6 4.72 +/- 0.21 37.328% * 66.4001% (0.78 5.06 19.52) = 54.459% kept T HN TYR 77 - HN ASP- 6 4.31 +/- 0.21 62.634% * 33.0914% (0.88 2.23 3.65) = 45.540% HE21 GLN 56 - HN ASP- 6 15.93 +/- 1.19 0.027% * 0.2196% (0.65 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 6 18.66 +/- 0.56 0.010% * 0.0933% (0.28 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 6 24.07 +/- 0.83 0.002% * 0.1956% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (0.66, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 0.0197, residual support = 0.0197: QD1 LEU 31 - HN ASP- 6 7.07 +/- 0.18 98.404% * 50.8888% (0.89 0.02 0.02) = 98.459% kept QD1 ILE 48 - HN ASP- 6 14.26 +/- 0.85 1.596% * 49.1112% (0.86 0.02 0.02) = 1.541% Distance limit 5.50 A violated in 20 structures by 1.57 A, eliminated. Peak unassigned. Peak 251 (1.30, 9.24, 123.98 ppm): 11 chemical-shift based assignments, quality = 0.715, support = 3.75, residual support = 40.7: QG LYS+ 21 - HN ASP- 6 5.13 +/- 0.25 84.802% * 96.3713% (0.72 3.75 40.74) = 99.913% kept HB3 LYS+ 21 - HN ASP- 6 7.39 +/- 0.29 10.360% * 0.5361% (0.75 0.02 40.74) = 0.068% QG2 THR 10 - HN ASP- 6 10.19 +/- 0.07 1.397% * 0.5231% (0.73 0.02 0.02) = 0.009% HB3 LEU 31 - HN ASP- 6 11.16 +/- 0.25 0.819% * 0.4152% (0.58 0.02 0.02) = 0.004% HG2 LYS+ 20 - HN ASP- 6 10.52 +/- 0.28 1.155% * 0.1785% (0.25 0.02 0.94) = 0.003% HG13 ILE 79 - HN ASP- 6 11.08 +/- 0.70 0.935% * 0.1981% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 58 - HN ASP- 6 12.54 +/- 0.85 0.431% * 0.1429% (0.20 0.02 0.02) = 0.001% HG12 ILE 48 - HN ASP- 6 16.40 +/- 1.13 0.092% * 0.6404% (0.89 0.02 0.02) = 0.001% QG LYS+ 92 - HN ASP- 6 27.15 +/- 1.89 0.004% * 0.6362% (0.89 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 6 28.76 +/- 3.39 0.004% * 0.1981% (0.28 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 6 57.77 +/- 5.87 0.000% * 0.1600% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 9.87, residual support = 111.9: T HN LYS+ 32 - HN LEU 31 2.70 +/- 0.10 99.992% * 99.3661% (0.53 9.87 111.89) = 100.000% kept HN LYS+ 20 - HN LEU 31 13.01 +/- 0.23 0.008% * 0.1991% (0.52 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 59.18 +/- 8.49 0.000% * 0.2186% (0.57 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 60.43 +/- 6.50 0.000% * 0.2162% (0.57 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.73, 8.37, 123.75 ppm): 15 chemical-shift based assignments, quality = 0.303, support = 4.62, residual support = 29.5: O HB VAL 4 - HN VAL 4 3.83 +/- 0.03 99.695% * 91.7152% (0.30 4.62 29.53) = 99.999% kept QD1 LEU 71 - HN VAL 4 11.42 +/- 0.65 0.152% * 0.2901% (0.22 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 4 13.51 +/- 0.84 0.057% * 0.6120% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN VAL 4 15.99 +/- 0.71 0.020% * 0.6586% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 4 17.28 +/- 0.34 0.012% * 0.8844% (0.67 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 4 14.91 +/- 0.15 0.029% * 0.3590% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 4 15.56 +/- 0.09 0.022% * 0.4259% (0.32 0.02 0.02) = 0.000% HG LEU 37 - HN VAL 4 19.95 +/- 1.07 0.005% * 0.7990% (0.61 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 4 20.34 +/- 0.69 0.005% * 0.8890% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN VAL 4 21.07 +/- 0.91 0.004% * 0.8890% (0.68 0.02 0.02) = 0.000% QB LYS+ 92 - HN VAL 4 32.12 +/- 1.49 0.000% * 0.4782% (0.36 0.02 0.02) = 0.000% QD LYS+ 109 - HN VAL 4 45.43 +/- 7.03 0.000% * 0.3590% (0.27 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 45.82 +/- 6.83 0.000% * 0.3234% (0.25 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 4 72.82 +/- 7.01 0.000% * 0.6586% (0.50 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 4 76.47 +/- 7.05 0.000% * 0.6586% (0.50 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 3.83, residual support = 14.4: O HA GLU- 3 - HN VAL 4 2.70 +/- 0.13 90.371% * 95.7376% (0.68 3.84 14.43) = 99.963% kept HA THR 2 - HN VAL 4 4.10 +/- 0.18 8.260% * 0.2928% (0.40 0.02 0.02) = 0.028% HB THR 2 - HN VAL 4 5.74 +/- 0.50 1.312% * 0.6178% (0.84 0.02 0.02) = 0.009% HA1 GLY 76 - HN VAL 4 11.13 +/- 0.28 0.019% * 0.2685% (0.36 0.02 0.02) = 0.000% HA MET 26 - HN VAL 4 9.93 +/- 0.16 0.038% * 0.1144% (0.16 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 31.02 +/- 0.60 0.000% * 0.6303% (0.86 0.02 0.02) = 0.000% HA LYS+ 99 - HN VAL 4 36.58 +/- 4.21 0.000% * 0.6178% (0.84 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 35.37 +/- 1.23 0.000% * 0.6178% (0.84 0.02 0.02) = 0.000% HA GLU- 101 - HN VAL 4 38.12 +/- 4.34 0.000% * 0.2928% (0.40 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 32.63 +/- 0.30 0.000% * 0.1293% (0.18 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 37.93 +/- 2.21 0.000% * 0.1144% (0.16 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 72.99 +/- 7.88 0.000% * 0.5665% (0.77 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.432, support = 3.52, residual support = 29.5: QG2 VAL 4 - HN VAL 4 2.17 +/- 0.10 89.809% * 96.7955% (0.43 3.52 29.53) = 99.945% kept QG1 VAL 4 - HN VAL 4 3.14 +/- 0.10 10.128% * 0.4649% (0.36 0.02 29.53) = 0.054% QG2 VAL 73 - HN VAL 4 7.52 +/- 0.58 0.060% * 0.5949% (0.47 0.02 0.02) = 0.000% QD1 ILE 79 - HN VAL 4 11.98 +/- 0.66 0.003% * 0.5504% (0.43 0.02 0.02) = 0.000% QG1 VAL 82 - HN VAL 4 21.30 +/- 0.14 0.000% * 1.0438% (0.82 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 4 19.97 +/- 0.57 0.000% * 0.5504% (0.43 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 4.61, residual support = 29.3: T HN TYR 5 - HN VAL 4 4.22 +/- 0.05 99.988% * 99.5328% (0.82 4.61 29.33) = 100.000% kept HN MET 18 - HN VAL 4 19.02 +/- 0.32 0.012% * 0.4672% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 4.33, residual support = 14.4: HN GLU- 3 - HN VAL 4 2.33 +/- 0.13 99.997% * 97.0338% (0.88 4.33 14.43) = 100.000% kept HN LEU 28 - HN VAL 4 13.79 +/- 0.12 0.002% * 0.1127% (0.22 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 4 19.84 +/- 0.46 0.000% * 0.1696% (0.33 0.02 0.02) = 0.000% T HN THR 11 - HN VAL 4 22.99 +/- 0.06 0.000% * 0.3774% (0.74 0.02 0.02) = 0.000% HN ASP- 83 - HN VAL 4 26.74 +/- 0.16 0.000% * 0.3920% (0.77 0.02 0.02) = 0.000% HN VAL 39 - HN VAL 4 22.04 +/- 0.33 0.000% * 0.0894% (0.18 0.02 0.02) = 0.000% HN ASN 88 - HN VAL 4 32.30 +/- 0.60 0.000% * 0.4509% (0.89 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 4 37.76 +/- 4.26 0.000% * 0.3920% (0.77 0.02 0.02) = 0.000% T HN ASP- 105 - HN VAL 4 41.89 +/- 5.99 0.000% * 0.4509% (0.89 0.02 0.02) = 0.000% T HN ASP- 104 - HN VAL 4 40.80 +/- 4.97 0.000% * 0.1395% (0.27 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 59.60 +/- 7.89 0.000% * 0.3920% (0.77 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 262 (0.65, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.26, residual support = 43.5: QB ALA 24 - HN TYR 5 3.60 +/- 0.18 91.700% * 95.9616% (0.18 5.27 43.57) = 99.815% kept QD1 LEU 31 - HN TYR 5 5.42 +/- 0.17 8.271% * 1.9654% (0.95 0.02 0.02) = 0.184% QD1 ILE 48 - HN TYR 5 14.17 +/- 0.86 0.029% * 2.0730% (1.00 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 263 (1.70, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 4.38, residual support = 29.3: HB VAL 4 - HN TYR 5 3.34 +/- 0.12 99.941% * 97.2619% (0.90 4.38 29.33) = 100.000% kept QG2 THR 10 - HN TYR 5 12.65 +/- 0.10 0.035% * 0.2186% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 5 15.44 +/- 0.29 0.011% * 0.4455% (0.90 0.02 0.02) = 0.000% HG LEU 37 - HN TYR 5 16.06 +/- 1.17 0.009% * 0.2806% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN TYR 5 17.79 +/- 0.82 0.005% * 0.2412% (0.49 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 5 29.00 +/- 1.32 0.000% * 0.4139% (0.84 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 5 42.51 +/- 6.62 0.000% * 0.4575% (0.92 0.02 0.02) = 0.000% QB LYS+ 119 - HN TYR 5 69.91 +/- 6.70 0.000% * 0.3404% (0.69 0.02 0.02) = 0.000% QB LYS+ 120 - HN TYR 5 73.58 +/- 6.73 0.000% * 0.3404% (0.69 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.62, residual support = 115.9: O HB3 TYR 5 - HN TYR 5 3.47 +/- 0.06 91.254% * 97.8401% (0.90 5.63 115.98) = 99.967% kept HB3 ASP- 75 - HN TYR 5 5.78 +/- 0.62 5.151% * 0.3743% (0.97 0.02 62.48) = 0.022% HB3 ASP- 6 - HN TYR 5 6.01 +/- 0.25 3.532% * 0.2964% (0.76 0.02 53.90) = 0.012% QG MET 18 - HN TYR 5 12.97 +/- 0.44 0.035% * 0.1739% (0.45 0.02 0.02) = 0.000% QB ASN 29 - HN TYR 5 14.15 +/- 0.27 0.020% * 0.2664% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - HN TYR 5 16.86 +/- 0.15 0.007% * 0.3870% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 5 28.34 +/- 4.08 0.000% * 0.2816% (0.73 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 5 32.46 +/- 1.67 0.000% * 0.3802% (0.98 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 7.16, residual support = 19.8: T HN TYR 22 - HN TYR 5 3.37 +/- 0.22 100.000% * 99.9436% (0.98 7.16 19.76) = 100.000% kept HN GLU- 94 - HN TYR 5 32.24 +/- 1.64 0.000% * 0.0564% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 3.82, residual support = 3.82: HA PRO 23 - HN TYR 5 2.90 +/- 0.17 99.889% * 97.1019% (0.99 3.82 3.82) = 99.999% kept HA LYS+ 20 - HN TYR 5 9.24 +/- 0.22 0.107% * 0.4852% (0.95 0.02 0.02) = 0.001% HB THR 10 - HN TYR 5 17.63 +/- 0.11 0.002% * 0.1279% (0.25 0.02 0.02) = 0.000% HB THR 11 - HN TYR 5 21.29 +/- 0.34 0.001% * 0.2904% (0.57 0.02 0.02) = 0.000% HA SER 45 - HN TYR 5 24.73 +/- 0.25 0.000% * 0.4735% (0.92 0.02 0.02) = 0.000% HA THR 41 - HN TYR 5 23.79 +/- 1.04 0.000% * 0.3523% (0.69 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 5 28.24 +/- 1.07 0.000% * 0.4600% (0.90 0.02 0.02) = 0.000% HA THR 14 - HN TYR 5 23.94 +/- 0.69 0.000% * 0.0898% (0.18 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 5 33.32 +/- 3.91 0.000% * 0.2497% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 5 31.43 +/- 1.16 0.000% * 0.2109% (0.41 0.02 0.02) = 0.000% HA MET 96 - HN TYR 5 34.55 +/- 2.67 0.000% * 0.1583% (0.31 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.62, residual support = 116.0: O HB2 TYR 5 - HN TYR 5 2.26 +/- 0.05 99.874% * 97.9272% (0.38 5.62 115.98) = 99.999% kept HB2 ASP- 6 - HN TYR 5 6.93 +/- 0.20 0.126% * 0.5629% (0.61 0.02 53.90) = 0.001% HG2 GLU- 36 - HN TYR 5 17.09 +/- 0.83 0.001% * 0.9096% (0.98 0.02 0.02) = 0.000% QB ASN 88 - HN TYR 5 24.42 +/- 0.66 0.000% * 0.6003% (0.65 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 116.0: QD TYR 5 - HN TYR 5 3.59 +/- 0.11 99.974% * 99.7270% (1.00 6.34 115.98) = 100.000% kept QD PHE 51 - HN TYR 5 14.30 +/- 0.36 0.026% * 0.2730% (0.87 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.37, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.03, residual support = 29.3: O HA VAL 4 - HN TYR 5 2.20 +/- 0.02 99.969% * 98.3204% (1.00 4.03 29.33) = 100.000% kept HB2 SER 67 - HN TYR 5 8.87 +/- 0.50 0.025% * 0.3915% (0.80 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.57 +/- 0.22 0.003% * 0.1509% (0.31 0.02 1.50) = 0.000% HA LYS+ 58 - HN TYR 5 18.03 +/- 0.31 0.000% * 0.3915% (0.80 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 5 17.31 +/- 0.18 0.000% * 0.2572% (0.53 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 5 14.91 +/- 0.16 0.001% * 0.0968% (0.20 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 14.41 +/- 0.31 0.001% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 51.27 +/- 7.06 0.000% * 0.3163% (0.65 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 116.0: O HA TYR 5 - HN TYR 5 2.94 +/- 0.00 96.371% * 99.7129% (0.97 5.76 115.98) = 99.989% kept HA LYS+ 21 - HN TYR 5 5.11 +/- 0.22 3.629% * 0.2871% (0.80 0.02 3.47) = 0.011% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.84, 8.86, 123.64 ppm): 12 chemical-shift based assignments, quality = 0.59, support = 0.813, residual support = 44.6: QD1 LEU 68 - HN TYR 5 5.22 +/- 0.23 31.573% * 75.9910% (0.69 0.95 51.84) = 85.945% kept QD1 LEU 7 - HN TYR 5 4.62 +/- 0.47 64.240% * 6.0094% (0.15 0.33 5.92) = 13.829% QG2 ILE 79 - HN TYR 5 9.31 +/- 0.37 1.014% * 2.2124% (0.95 0.02 0.02) = 0.080% QD1 ILE 9 - HN TYR 5 9.94 +/- 0.71 0.717% * 2.1590% (0.92 0.02 0.02) = 0.055% QD1 LEU 50 - HN TYR 5 8.66 +/- 0.49 1.551% * 0.7219% (0.31 0.02 0.02) = 0.040% HG LEU 71 - HN TYR 5 11.26 +/- 0.38 0.319% * 1.9535% (0.84 0.02 0.02) = 0.022% QG2 ILE 9 - HN TYR 5 12.16 +/- 0.21 0.198% * 2.2925% (0.98 0.02 0.02) = 0.016% QD2 LEU 37 - HN TYR 5 14.37 +/- 1.06 0.084% * 1.4185% (0.61 0.02 0.02) = 0.004% QD2 LEU 61 - HN TYR 5 11.66 +/- 0.42 0.263% * 0.4096% (0.18 0.02 0.02) = 0.004% QG2 VAL 39 - HN TYR 5 17.21 +/- 0.35 0.025% * 2.3181% (0.99 0.02 0.02) = 0.002% QG1 VAL 84 - HN TYR 5 20.47 +/- 0.93 0.010% * 2.2571% (0.97 0.02 0.02) = 0.001% QG2 VAL 84 - HN TYR 5 21.55 +/- 0.51 0.006% * 2.2571% (0.97 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.15, residual support = 53.9: T HN ASP- 6 - HN TYR 5 4.47 +/- 0.02 94.294% * 99.2427% (0.98 5.15 53.90) = 99.977% kept HN GLY 76 - HN TYR 5 7.18 +/- 0.27 5.630% * 0.3719% (0.95 0.02 8.85) = 0.022% HN HIS 80 - HN TYR 5 14.66 +/- 0.16 0.076% * 0.3854% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.22, residual support = 19.8: HB3 TYR 22 - HN TYR 5 4.37 +/- 0.33 99.813% * 95.2066% (0.97 1.22 19.76) = 99.998% kept HG2 GLU- 19 - HN TYR 5 13.18 +/- 0.34 0.141% * 1.1742% (0.73 0.02 0.02) = 0.002% HB2 GLN 49 - HN TYR 5 17.12 +/- 0.23 0.030% * 1.6134% (1.00 0.02 0.02) = 0.001% HG2 MET 46 - HN TYR 5 19.48 +/- 0.38 0.014% * 0.4032% (0.25 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 5 25.52 +/- 0.99 0.003% * 1.6027% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.29, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.6, residual support = 3.47: QG LYS+ 21 - HN TYR 5 4.65 +/- 0.41 89.427% * 96.7280% (1.00 3.60 3.47) = 99.965% kept HB3 LYS+ 21 - HN TYR 5 6.98 +/- 0.28 8.197% * 0.2411% (0.45 0.02 3.47) = 0.023% HB3 LEU 31 - HN TYR 5 9.60 +/- 0.64 1.436% * 0.5190% (0.97 0.02 0.02) = 0.009% HG13 ILE 79 - HN TYR 5 12.44 +/- 0.59 0.284% * 0.3694% (0.69 0.02 0.02) = 0.001% QG2 THR 10 - HN TYR 5 12.65 +/- 0.10 0.240% * 0.4247% (0.79 0.02 0.02) = 0.001% HG LEU 50 - HN TYR 5 12.06 +/- 0.66 0.355% * 0.1064% (0.20 0.02 0.02) = 0.000% HG12 ILE 48 - HN TYR 5 16.51 +/- 0.97 0.057% * 0.4492% (0.84 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 5 28.76 +/- 3.88 0.003% * 0.3694% (0.69 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 5 28.56 +/- 1.88 0.002% * 0.4665% (0.87 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 5 58.00 +/- 6.28 0.000% * 0.3262% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 11 chemical-shift based assignments, quality = 0.849, support = 0.02, residual support = 0.345: QG LYS+ 120 - HN LYS+ 119 6.72 +/- 0.51 99.978% * 11.1060% (0.85 0.02 0.35) = 99.980% kept QG LYS+ 109 - HN LYS+ 119 28.23 +/- 1.23 0.021% * 9.7847% (0.75 0.02 0.02) = 0.019% QG2 THR 10 - HN LYS+ 119 58.30 +/- 5.79 0.000% * 11.6507% (0.89 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 119 66.80 +/- 8.56 0.000% * 9.7847% (0.75 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 119 67.66 +/- 6.88 0.000% * 11.1060% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 119 70.88 +/- 6.72 0.000% * 12.6900% (0.97 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 119 73.82 +/- 9.59 0.000% * 12.6900% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 119 69.84 +/- 6.93 0.000% * 5.7401% (0.44 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 119 72.99 +/- 6.85 0.000% * 6.7361% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 119 76.05 +/- 8.53 0.000% * 6.7361% (0.52 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 119 72.75 +/- 9.05 0.000% * 1.9755% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 19 structures by 1.25 A, eliminated. Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 2.65, residual support = 2.63: O HA PHE 91 - HN LYS+ 92 2.31 +/- 0.07 98.965% * 94.1080% (0.10 2.65 2.63) = 99.994% kept HA ASP- 93 - HN LYS+ 92 5.20 +/- 0.23 0.790% * 0.6693% (0.10 0.02 4.35) = 0.006% HA ASP- 90 - HN LYS+ 92 6.38 +/- 0.34 0.229% * 0.2048% (0.03 0.02 0.02) = 0.001% HA SER 45 - HN LYS+ 92 11.73 +/- 0.98 0.007% * 0.7513% (0.11 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 92 12.75 +/- 1.02 0.004% * 0.5444% (0.08 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 92 14.05 +/- 1.03 0.002% * 0.8285% (0.12 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 92 15.89 +/- 1.09 0.001% * 0.3529% (0.05 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 92 16.81 +/- 1.38 0.001% * 0.4639% (0.07 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 92 19.29 +/- 3.23 0.001% * 0.2877% (0.04 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 92 26.05 +/- 0.74 0.000% * 0.7907% (0.11 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 31.23 +/- 1.33 0.000% * 0.9985% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 280 (1.66, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.0464, support = 1.22, residual support = 7.84: QD LYS+ 92 - HN LYS+ 92 2.93 +/- 0.52 99.821% * 75.6019% (0.05 1.22 7.84) = 99.997% kept HB2 ARG+ 47 - HN LYS+ 92 9.72 +/- 1.10 0.153% * 0.7918% (0.03 0.02 0.02) = 0.002% QD LYS+ 99 - HN LYS+ 92 15.20 +/- 2.76 0.013% * 3.9659% (0.15 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 92 15.05 +/- 0.87 0.009% * 2.2131% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 92 19.59 +/- 2.21 0.003% * 3.9894% (0.15 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 92 23.35 +/- 1.72 0.001% * 3.5885% (0.13 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 92 22.82 +/- 1.25 0.001% * 2.9055% (0.11 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 92 55.46 +/- 8.68 0.000% * 3.7850% (0.14 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 92 59.08 +/- 9.25 0.000% * 1.7939% (0.07 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 92 62.79 +/- 9.01 0.000% * 1.3649% (0.05 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.126, support = 2.4, residual support = 7.84: QG LYS+ 92 - HN LYS+ 92 2.56 +/- 0.70 99.973% * 94.0925% (0.13 2.40 7.84) = 100.000% kept QG LYS+ 99 - HN LYS+ 92 15.64 +/- 2.49 0.011% * 0.6811% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 92 15.05 +/- 0.87 0.006% * 0.7381% (0.12 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 92 15.14 +/- 1.40 0.006% * 0.7510% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 92 17.52 +/- 1.59 0.002% * 0.6811% (0.11 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 92 22.59 +/- 1.35 0.001% * 0.9193% (0.15 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 92 20.57 +/- 1.86 0.001% * 0.2088% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 92 27.42 +/- 0.95 0.000% * 0.9358% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 92 29.85 +/- 0.92 0.000% * 0.3856% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 92 47.16 +/- 8.24 0.000% * 0.6067% (0.10 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 1.82, residual support = 7.84: O HA LYS+ 92 - HN LYS+ 92 2.88 +/- 0.04 99.650% * 91.6992% (0.11 1.82 7.84) = 99.998% kept HA GLU- 94 - HN LYS+ 92 7.64 +/- 0.39 0.305% * 0.4496% (0.05 0.02 0.02) = 0.002% HB THR 85 - HN LYS+ 92 11.10 +/- 1.25 0.039% * 1.3064% (0.15 0.02 0.02) = 0.001% HA LYS+ 99 - HN LYS+ 92 17.23 +/- 2.34 0.004% * 1.0073% (0.11 0.02 0.02) = 0.000% HA GLU- 101 - HN LYS+ 92 20.75 +/- 4.25 0.002% * 0.9054% (0.10 0.02 0.02) = 0.000% HA GLU- 3 - HN LYS+ 92 33.94 +/- 1.53 0.000% * 1.2468% (0.14 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 27.06 +/- 1.46 0.000% * 0.2934% (0.03 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 29.40 +/- 1.37 0.000% * 0.4496% (0.05 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 37.92 +/- 1.84 0.000% * 1.0073% (0.11 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 56.70 +/-10.13 0.000% * 1.3064% (0.15 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 37.33 +/- 1.49 0.000% * 0.3287% (0.04 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0257, support = 0.0173, residual support = 0.0173: HD3 ARG+ 47 - HN LYS+ 92 9.92 +/- 1.05 94.744% * 11.8092% (0.03 0.02 0.02) = 86.407% kept HB2 TYR 100 - HN LYS+ 92 19.51 +/- 3.15 4.480% * 29.0459% (0.07 0.02 0.02) = 10.049% HE2 LYS+ 58 - HN LYS+ 92 22.52 +/- 2.15 0.776% * 59.1449% (0.15 0.02 0.02) = 3.544% Distance limit 5.50 A violated in 20 structures by 4.42 A, eliminated. Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 5 chemical-shift based assignments, quality = 0.0712, support = 0.0196, residual support = 0.0196: HA ASP- 112 - HN LYS+ 118 19.22 +/- 0.57 98.095% * 14.9119% (0.07 0.02 0.02) = 97.849% kept HA ASP- 105 - HN LYS+ 118 40.45 +/- 2.94 1.326% * 14.9119% (0.07 0.02 0.02) = 1.323% HA TYR 100 - HN LYS+ 118 51.79 +/- 6.10 0.364% * 21.6605% (0.11 0.02 0.02) = 0.527% HB THR 10 - HN LYS+ 118 66.25 +/- 6.88 0.074% * 35.0828% (0.17 0.02 0.02) = 0.174% HA THR 41 - HN LYS+ 118 59.85 +/- 6.87 0.141% * 13.4330% (0.07 0.02 0.02) = 0.127% Distance limit 5.50 A violated in 20 structures by 13.72 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.234, support = 0.237, residual support = 0.233: HA LYS+ 119 - HN LYS+ 118 5.02 +/- 0.14 88.972% * 83.4751% (0.24 0.24 0.23) = 99.733% kept HA ARG+ 115 - HN LYS+ 118 8.81 +/- 0.37 3.251% * 3.1629% (0.11 0.02 0.02) = 0.138% HA LYS+ 120 - HN LYS+ 118 7.58 +/- 0.31 7.776% * 1.2355% (0.04 0.02 0.02) = 0.129% HA THR 106 - HN LYS+ 118 38.06 +/- 1.87 0.001% * 1.2355% (0.04 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 118 66.11 +/- 7.65 0.000% * 6.3270% (0.21 0.02 0.02) = 0.000% HA1 GLY 72 - HN LYS+ 118 76.03 +/- 8.83 0.000% * 4.5639% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.235, residual support = 0.235: QD LYS+ 118 - HN LYS+ 118 4.10 +/- 0.53 100.000% * 60.2205% (0.16 0.24 0.24) = 100.000% kept QG2 THR 10 - HN LYS+ 118 56.23 +/- 5.57 0.000% * 6.5422% (0.21 0.02 0.02) = 0.000% HG LEU 61 - HN LYS+ 118 69.83 +/- 8.55 0.000% * 7.3060% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 118 68.06 +/- 6.98 0.000% * 7.3060% (0.23 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 118 59.32 +/- 8.56 0.000% * 1.4751% (0.05 0.02 0.02) = 0.000% QD LYS+ 69 - HN LYS+ 118 69.38 +/- 8.99 0.000% * 3.3417% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN LYS+ 118 78.24 +/- 9.08 0.000% * 6.8805% (0.22 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 118 65.93 +/- 6.44 0.000% * 2.7974% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 118 73.02 +/- 8.91 0.000% * 4.1306% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.572, support = 6.27, residual support = 49.8: QD LYS+ 69 - HN ASP- 70 1.81 +/- 0.06 98.817% * 97.6793% (0.57 6.27 49.79) = 99.998% kept HB3 LYS+ 69 - HN ASP- 70 3.95 +/- 0.28 1.083% * 0.1349% (0.25 0.02 49.79) = 0.002% QD LYS+ 66 - HN ASP- 70 5.81 +/- 0.12 0.092% * 0.0630% (0.12 0.02 13.82) = 0.000% QD LYS+ 58 - HN ASP- 70 11.40 +/- 1.30 0.002% * 0.2747% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 70 11.71 +/- 0.66 0.001% * 0.2554% (0.47 0.02 0.02) = 0.000% HG LEU 61 - HN ASP- 70 10.49 +/- 1.10 0.003% * 0.0999% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 16.06 +/- 0.27 0.000% * 0.2930% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 70 16.72 +/- 0.71 0.000% * 0.3318% (0.61 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 70 18.16 +/- 0.48 0.000% * 0.2035% (0.37 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 70 15.46 +/- 0.39 0.000% * 0.0711% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ASP- 70 17.15 +/- 0.48 0.000% * 0.0999% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 70 21.33 +/- 0.41 0.000% * 0.2610% (0.48 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 70 61.28 +/- 9.05 0.000% * 0.2325% (0.43 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.658, support = 5.96, residual support = 63.9: O HB2 ASP- 70 - HN ASP- 70 2.40 +/- 0.32 99.879% * 97.9242% (0.66 5.96 63.89) = 100.000% kept HB2 ASP- 63 - HN ASP- 70 8.75 +/- 0.81 0.057% * 0.3288% (0.66 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 70 10.38 +/- 1.10 0.031% * 0.2859% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 70 10.54 +/- 0.27 0.019% * 0.3288% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 70 12.02 +/- 1.40 0.009% * 0.1124% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 16.27 +/- 0.73 0.001% * 0.1734% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 16.77 +/- 1.10 0.001% * 0.1124% (0.22 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 70 19.53 +/- 0.89 0.000% * 0.1866% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 70 17.77 +/- 0.67 0.001% * 0.1124% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 16.37 +/- 0.63 0.001% * 0.0577% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 28.20 +/- 0.53 0.000% * 0.3266% (0.65 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 45.92 +/- 9.01 0.000% * 0.0508% (0.10 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.504, support = 5.34, residual support = 63.9: O HA ASP- 70 - HN ASP- 70 2.84 +/- 0.01 81.862% * 98.2144% (0.50 5.35 63.89) = 99.963% kept HB2 SER 67 - HN ASP- 70 3.79 +/- 0.48 18.042% * 0.1640% (0.22 0.02 51.05) = 0.037% HA VAL 4 - HN ASP- 70 10.89 +/- 0.22 0.026% * 0.3674% (0.50 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 70 9.61 +/- 0.10 0.055% * 0.0742% (0.10 0.02 0.02) = 0.000% HA LYS+ 58 - HN ASP- 70 14.01 +/- 0.55 0.006% * 0.4765% (0.65 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 70 13.48 +/- 0.91 0.008% * 0.1070% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 70 19.05 +/- 0.62 0.001% * 0.1199% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 70 53.58 +/- 9.57 0.000% * 0.4765% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 5.96, residual support = 63.9: O HB3 ASP- 70 - HN ASP- 70 2.67 +/- 0.35 99.968% * 98.7687% (0.64 5.96 63.89) = 100.000% kept QB ASN 29 - HN ASP- 70 11.20 +/- 0.33 0.023% * 0.0765% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 70 15.16 +/- 1.66 0.004% * 0.3404% (0.65 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 14.72 +/- 0.44 0.004% * 0.0602% (0.12 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 70 32.37 +/- 5.63 0.000% * 0.3367% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 29.27 +/- 4.63 0.000% * 0.0680% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 70 36.90 +/- 7.15 0.000% * 0.2083% (0.40 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 53.33 +/- 8.53 0.000% * 0.1412% (0.27 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.89, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.153, support = 3.07, residual support = 7.13: HB2 LYS+ 66 - HN ASP- 70 3.87 +/- 0.16 46.684% * 53.7503% (0.30 5.96 13.82) = 51.621% kept HB2 LYS+ 69 - HN ASP- 70 3.80 +/- 0.36 53.207% * 44.1976% (0.25 5.85 49.79) = 48.378% HB2 LYS+ 58 - HN ASP- 70 11.72 +/- 0.60 0.065% * 0.0621% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 70 15.51 +/- 0.39 0.012% * 0.2765% (0.45 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 70 13.93 +/- 0.45 0.023% * 0.1373% (0.22 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 70 21.54 +/- 0.45 0.002% * 0.3362% (0.55 0.02 0.02) = 0.000% HB3 GLN 56 - HN ASP- 70 17.07 +/- 0.68 0.007% * 0.0705% (0.12 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 70 32.20 +/- 4.94 0.000% * 0.3946% (0.65 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 70 29.96 +/- 3.96 0.000% * 0.2765% (0.45 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 70 29.02 +/- 0.57 0.000% * 0.3610% (0.59 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 70 27.10 +/- 2.88 0.001% * 0.1373% (0.22 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.433, support = 2.65, residual support = 34.2: HB3 SER 67 - HN ASP- 70 3.22 +/- 0.37 81.606% * 31.0711% (0.65 3.96 51.05) = 66.953% kept HA LEU 68 - HN ASP- 70 4.20 +/- 0.12 18.388% * 68.0629% (0.66 8.51 7.68) = 33.047% HA LYS+ 33 - HN ASP- 70 16.98 +/- 0.19 0.004% * 0.1035% (0.43 0.02 0.02) = 0.000% HA VAL 39 - HN ASP- 70 23.39 +/- 0.37 0.001% * 0.1281% (0.53 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 70 22.60 +/- 0.27 0.001% * 0.0906% (0.37 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 70 25.09 +/- 0.51 0.000% * 0.1600% (0.66 0.02 0.02) = 0.000% HB THR 41 - HN ASP- 70 24.72 +/- 0.47 0.000% * 0.1162% (0.48 0.02 0.02) = 0.000% QB SER 95 - HN ASP- 70 29.26 +/- 3.03 0.000% * 0.1162% (0.48 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 70 48.08 +/- 9.41 0.000% * 0.1514% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 14 chemical-shift based assignments, quality = 0.199, support = 3.24, residual support = 42.7: QD1 LEU 71 - HN ASP- 70 3.91 +/- 1.00 77.720% * 31.2311% (0.32 5.21 68.77) = 62.115% kept HB3 LEU 71 - HN ASP- 70 5.51 +/- 0.55 21.986% * 67.3328% (0.53 6.83 68.77) = 37.884% HB3 LYS+ 58 - HN ASP- 70 11.71 +/- 0.66 0.139% * 0.1777% (0.48 0.02 0.02) = 0.001% QB ARG+ 78 - HN ASP- 70 15.13 +/- 0.27 0.028% * 0.1394% (0.37 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 70 16.29 +/- 0.85 0.019% * 0.2057% (0.55 0.02 0.02) = 0.000% HB VAL 4 - HN ASP- 70 13.18 +/- 0.21 0.064% * 0.0380% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 16.06 +/- 0.27 0.020% * 0.0859% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 70 17.73 +/- 1.05 0.012% * 0.1199% (0.32 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 70 19.92 +/- 0.40 0.006% * 0.2377% (0.64 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 70 19.97 +/- 0.68 0.006% * 0.1013% (0.27 0.02 0.02) = 0.000% QB LYS+ 92 - HN ASP- 70 27.61 +/- 1.93 0.001% * 0.0487% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 70 44.90 +/- 8.85 0.000% * 0.1296% (0.35 0.02 0.02) = 0.000% QB LYS+ 119 - HN ASP- 70 71.48 +/- 8.67 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% QB LYS+ 120 - HN ASP- 70 75.14 +/- 8.73 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 2 structures by 0.03 A, kept. Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 4.63, residual support = 22.1: T HN THR 62 - HN ASP- 63 2.57 +/- 0.05 99.998% * 99.6986% (0.64 4.63 22.12) = 100.000% kept HN ARG+ 78 - HN ASP- 63 15.25 +/- 0.27 0.002% * 0.3014% (0.45 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 4.62, residual support = 25.9: O HB3 ASP- 63 - HN ASP- 63 2.35 +/- 0.39 99.990% * 99.3252% (0.73 4.62 25.94) = 100.000% kept HB3 ASP- 30 - HN ASP- 63 11.89 +/- 0.35 0.009% * 0.4187% (0.71 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 63 20.62 +/- 3.77 0.000% * 0.1480% (0.25 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 63 23.50 +/- 1.03 0.000% * 0.1082% (0.18 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 311 (2.92, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.733, support = 4.62, residual support = 25.9: O HB2 ASP- 63 - HN ASP- 63 2.84 +/- 0.46 99.767% * 97.4747% (0.73 4.62 25.94) = 99.999% kept HB2 ASP- 70 - HN ASP- 63 10.08 +/- 0.75 0.062% * 0.4220% (0.73 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 63 10.65 +/- 0.27 0.049% * 0.4220% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 63 10.64 +/- 0.69 0.053% * 0.2565% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 63 11.74 +/- 0.71 0.029% * 0.1176% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 63 12.52 +/- 0.91 0.023% * 0.1176% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 63 13.53 +/- 1.13 0.014% * 0.1176% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 63 17.46 +/- 0.89 0.003% * 0.3904% (0.68 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 63 20.79 +/- 0.55 0.001% * 0.2736% (0.48 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 63 25.69 +/- 0.73 0.000% * 0.4081% (0.71 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.728, support = 4.25, residual support = 25.9: O HA ASP- 63 - HN ASP- 63 2.82 +/- 0.05 99.881% * 98.8362% (0.73 4.25 25.94) = 100.000% kept HA SER 27 - HN ASP- 63 8.77 +/- 0.24 0.114% * 0.2282% (0.36 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 63 15.01 +/- 0.40 0.004% * 0.3753% (0.59 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 63 22.46 +/- 1.43 0.000% * 0.4434% (0.70 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 63 21.98 +/- 0.32 0.000% * 0.1169% (0.18 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 2.13, residual support = 8.08: QD2 LEU 71 - HN ASP- 63 3.83 +/- 0.27 98.751% * 98.5143% (0.64 2.13 8.08) = 99.990% kept HB3 LEU 50 - HN ASP- 63 8.44 +/- 0.35 0.980% * 0.9250% (0.64 0.02 0.02) = 0.009% QB ALA 81 - HN ASP- 63 10.63 +/- 0.26 0.231% * 0.3637% (0.25 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 63 14.35 +/- 0.18 0.038% * 0.1970% (0.14 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.24, residual support = 22.1: O HA THR 62 - HN ASP- 63 3.26 +/- 0.06 99.956% * 97.2776% (0.73 3.24 22.12) = 100.000% kept HA ASP- 44 - HN ASP- 63 12.35 +/- 0.69 0.036% * 0.3425% (0.42 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 63 21.92 +/- 1.17 0.001% * 0.5585% (0.68 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 63 23.71 +/- 4.10 0.002% * 0.3425% (0.42 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 63 20.75 +/- 2.11 0.002% * 0.2712% (0.33 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 63 23.23 +/- 0.30 0.001% * 0.5585% (0.68 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 19.92 +/- 0.77 0.002% * 0.1867% (0.23 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 63 23.80 +/- 0.46 0.001% * 0.4624% (0.56 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 4.21, residual support = 6.58: QD1 LEU 28 - HN ASP- 63 1.93 +/- 0.18 100.000% *100.0000% (0.70 4.21 6.58) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.274, support = 3.47, residual support = 6.54: QD2 LEU 28 - HN ASP- 63 4.03 +/- 0.42 68.376% * 95.7973% (0.28 3.49 6.58) = 99.349% kept QD2 LEU 61 - HN ASP- 63 4.85 +/- 0.50 27.495% * 1.4505% (0.73 0.02 0.02) = 0.605% HG LEU 71 - HN ASP- 63 6.75 +/- 0.41 3.626% * 0.7700% (0.39 0.02 8.08) = 0.042% QG2 ILE 79 - HN ASP- 63 10.70 +/- 0.30 0.202% * 0.5492% (0.28 0.02 0.02) = 0.002% QD2 LEU 7 - HN ASP- 63 11.79 +/- 0.32 0.118% * 0.4517% (0.23 0.02 0.02) = 0.001% QG2 VAL 84 - HN ASP- 63 12.63 +/- 0.41 0.078% * 0.4992% (0.25 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 63 13.08 +/- 0.37 0.060% * 0.2258% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 63 13.76 +/- 0.57 0.045% * 0.2563% (0.13 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 2.91, residual support = 22.1: HB THR 62 - HN ASP- 63 4.58 +/- 0.13 90.426% * 97.4271% (0.70 2.91 22.12) = 99.974% kept HA LEU 71 - HN ASP- 63 7.08 +/- 0.50 7.421% * 0.1968% (0.20 0.02 8.08) = 0.017% HB2 SER 27 - HN ASP- 63 8.73 +/- 0.42 1.983% * 0.4008% (0.42 0.02 0.02) = 0.009% HA LEU 35 - HN ASP- 63 13.91 +/- 0.34 0.117% * 0.5914% (0.61 0.02 0.02) = 0.001% HA VAL 82 - HN ASP- 63 15.96 +/- 0.29 0.051% * 0.1092% (0.11 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 63 44.71 +/- 9.98 0.001% * 0.5914% (0.61 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 63 50.61 +/-10.27 0.000% * 0.6832% (0.71 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 0.0154, residual support = 0.0154: HG12 ILE 48 - HN ASP- 63 6.73 +/- 0.89 73.307% * 12.3530% (0.64 0.02 0.02) = 76.892% kept HB3 LEU 31 - HN ASP- 63 9.02 +/- 0.46 13.693% * 13.4713% (0.70 0.02 0.02) = 15.663% HG13 ILE 79 - HN ASP- 63 10.32 +/- 0.33 5.936% * 9.2125% (0.48 0.02 0.02) = 4.644% HG LEU 50 - HN ASP- 63 10.78 +/- 0.70 5.277% * 2.4940% (0.13 0.02 0.02) = 1.118% QG2 THR 10 - HN ASP- 63 14.35 +/- 0.18 0.799% * 11.2815% (0.58 0.02 0.02) = 0.766% QG LYS+ 99 - HN ASP- 63 22.28 +/- 4.85 0.428% * 9.2125% (0.48 0.02 0.02) = 0.335% QG LYS+ 92 - HN ASP- 63 19.12 +/- 2.68 0.263% * 12.7717% (0.66 0.02 0.02) = 0.285% QG LYS+ 21 - HN ASP- 63 18.06 +/- 0.37 0.200% * 14.2093% (0.73 0.02 0.02) = 0.241% HB3 LYS+ 21 - HN ASP- 63 20.44 +/- 0.31 0.096% * 6.9318% (0.36 0.02 0.02) = 0.057% QB ALA 116 - HN ASP- 63 54.36 +/- 8.58 0.000% * 8.0625% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.23 A, eliminated. Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 32 - HN ASP- 63 8.08 +/- 0.58 17.378% * 14.9523% (0.56 0.02 0.02) = 36.558% QB LYS+ 32 - HN ASP- 63 6.45 +/- 0.33 62.697% * 3.0188% (0.11 0.02 0.02) = 26.629% HB2 LEU 50 - HN ASP- 63 9.09 +/- 0.45 8.356% * 12.6568% (0.48 0.02 0.02) = 14.879% HB2 LEU 35 - HN ASP- 63 11.00 +/- 0.34 2.549% * 19.5652% (0.73 0.02 0.02) = 7.018% HB3 MET 46 - HN ASP- 63 11.18 +/- 0.27 2.325% * 18.5079% (0.70 0.02 0.02) = 6.054% HG LEU 35 - HN ASP- 63 11.48 +/- 0.60 2.050% * 19.5652% (0.73 0.02 0.02) = 5.644% HB3 LYS+ 58 - HN ASP- 63 10.33 +/- 0.75 3.898% * 5.2249% (0.20 0.02 0.02) = 2.866% QG2 THR 10 - HN ASP- 63 14.35 +/- 0.18 0.517% * 3.4900% (0.13 0.02 0.02) = 0.254% HB VAL 82 - HN ASP- 63 16.49 +/- 0.41 0.229% * 3.0188% (0.11 0.02 0.02) = 0.097% Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 0.0165, residual support = 0.0165: HA GLU- 60 - HN ASP- 63 6.96 +/- 0.14 94.927% * 5.9047% (0.13 0.02 0.02) = 82.563% kept HA ILE 79 - HN ASP- 63 11.89 +/- 0.24 3.823% * 21.8110% (0.48 0.02 0.02) = 12.283% HA ASP- 83 - HN ASP- 63 15.35 +/- 0.33 0.834% * 33.7160% (0.73 0.02 0.02) = 4.143% HA ASP- 54 - HN ASP- 63 20.56 +/- 0.30 0.143% * 28.1619% (0.61 0.02 0.02) = 0.593% HA THR 10 - HN ASP- 63 18.47 +/- 0.22 0.272% * 10.4063% (0.23 0.02 0.02) = 0.417% Distance limit 5.50 A violated in 20 structures by 1.46 A, eliminated. Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 58 - HN ASP- 63 10.33 +/- 0.75 19.788% * 9.4671% (0.56 0.02 0.02) = 23.805% HB3 GLN 49 - HN ASP- 63 10.11 +/- 0.45 21.629% * 6.0612% (0.36 0.02 0.02) = 16.659% QD LYS+ 66 - HN ASP- 63 9.99 +/- 0.36 23.027% * 5.5828% (0.33 0.02 7.53) = 16.336% QD LYS+ 58 - HN ASP- 63 11.99 +/- 0.84 8.556% * 12.3421% (0.73 0.02 0.02) = 13.418% QD LYS+ 69 - HN ASP- 63 10.84 +/- 0.32 14.057% * 6.5514% (0.39 0.02 0.02) = 11.703% HG2 ARG+ 47 - HN ASP- 63 12.69 +/- 0.43 5.500% * 12.2057% (0.72 0.02 0.02) = 8.531% HB2 LEU 57 - HN ASP- 63 14.23 +/- 0.20 2.718% * 11.1676% (0.66 0.02 0.02) = 3.857% QG2 THR 10 - HN ASP- 63 14.35 +/- 0.18 2.574% * 9.8646% (0.58 0.02 0.02) = 3.227% HG3 LYS+ 34 - HN ASP- 63 15.89 +/- 0.40 1.422% * 12.2057% (0.72 0.02 0.02) = 2.205% HB3 LEU 37 - HN ASP- 63 17.75 +/- 0.41 0.727% * 2.7723% (0.16 0.02 0.02) = 0.256% QB ARG+ 115 - HN ASP- 63 55.80 +/- 9.51 0.002% * 11.7794% (0.70 0.02 0.02) = 0.003% Peak unassigned. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.89, residual support = 20.2: HN GLY 64 - HN ASP- 63 3.04 +/- 0.46 99.796% * 97.1648% (0.64 3.89 20.21) = 99.999% kept HN LEU 31 - HN ASP- 63 9.21 +/- 0.19 0.193% * 0.5160% (0.66 0.02 0.02) = 0.001% HN GLY 86 - HN ASP- 63 19.29 +/- 0.75 0.003% * 0.4991% (0.64 0.02 0.02) = 0.000% HN GLY 87 - HN ASP- 63 20.49 +/- 0.46 0.002% * 0.4806% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HN ASP- 63 25.01 +/- 4.97 0.002% * 0.2800% (0.36 0.02 0.02) = 0.000% T HN MET 96 - HN ASP- 63 23.18 +/- 3.75 0.001% * 0.3257% (0.42 0.02 0.02) = 0.000% T HN GLY 108 - HN ASP- 63 41.51 +/- 9.51 0.001% * 0.2800% (0.36 0.02 0.02) = 0.000% HN ASP- 93 - HN ASP- 63 22.44 +/- 1.99 0.001% * 0.1281% (0.16 0.02 0.02) = 0.000% HN ARG+ 115 - HN ASP- 63 61.41 +/-10.37 0.000% * 0.3257% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.19, residual support = 17.2: O HA ASP- 83 - HN VAL 84 2.26 +/- 0.01 99.996% * 98.8584% (0.83 4.19 17.16) = 100.000% kept HA ILE 79 - HN VAL 84 13.86 +/- 0.17 0.002% * 0.4169% (0.74 0.02 0.02) = 0.000% HA THR 10 - HN VAL 84 13.29 +/- 0.26 0.002% * 0.2430% (0.43 0.02 0.02) = 0.000% HA ASP- 54 - HN VAL 84 21.90 +/- 0.46 0.000% * 0.4817% (0.85 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.84, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.546, support = 2.32, residual support = 23.4: QG1 VAL 84 - HN VAL 84 2.33 +/- 0.56 70.046% * 43.4042% (0.83 3.55 35.78) = 65.407% kept QG2 VAL 84 - HN VAL 84 2.75 +/- 0.48 29.258% * 54.9513% (0.86 4.34 35.78) = 34.589% QG2 VAL 39 - HN VAL 84 5.58 +/- 0.40 0.645% * 0.2533% (0.86 0.02 0.02) = 0.004% QG2 ILE 9 - HN VAL 84 9.92 +/- 0.24 0.019% * 0.2494% (0.85 0.02 0.02) = 0.000% QG2 ILE 79 - HN VAL 84 11.38 +/- 0.45 0.008% * 0.2494% (0.85 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 84 12.39 +/- 0.53 0.005% * 0.2318% (0.79 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 84 12.40 +/- 0.92 0.005% * 0.1463% (0.50 0.02 0.02) = 0.000% QD2 LEU 61 - HN VAL 84 11.47 +/- 0.88 0.009% * 0.0511% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 84 15.88 +/- 0.42 0.001% * 0.1672% (0.57 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 84 15.22 +/- 0.33 0.002% * 0.0719% (0.25 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 84 20.06 +/- 0.74 0.000% * 0.2242% (0.76 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.825, support = 0.0198, residual support = 0.0198: HA ILE 48 - HN VAL 84 8.81 +/- 0.18 98.767% * 37.0925% (0.83 0.02 0.02) = 98.859% kept HA GLU- 19 - HN VAL 84 19.52 +/- 0.35 0.844% * 39.1245% (0.88 0.02 0.02) = 0.891% HA ASP- 6 - HN VAL 84 22.19 +/- 0.20 0.389% * 23.7830% (0.53 0.02 0.02) = 0.250% Distance limit 5.50 A violated in 20 structures by 3.31 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 4.07, residual support = 35.8: O HA VAL 84 - HN VAL 84 2.88 +/- 0.03 95.745% * 97.2585% (0.86 4.07 35.78) = 99.994% kept HA THR 85 - HN VAL 84 4.88 +/- 0.16 4.185% * 0.1355% (0.25 0.02 14.52) = 0.006% HA GLU- 89 - HN VAL 84 11.33 +/- 0.72 0.028% * 0.4702% (0.85 0.02 0.02) = 0.000% HB THR 14 - HN VAL 84 12.42 +/- 0.67 0.016% * 0.4829% (0.87 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 84 13.50 +/- 1.88 0.014% * 0.4861% (0.88 0.02 0.02) = 0.000% HA LEU 37 - HN VAL 84 12.96 +/- 0.48 0.012% * 0.4702% (0.85 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 84 22.11 +/- 0.90 0.000% * 0.0752% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 61.52 +/- 7.46 0.000% * 0.4861% (0.88 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 53.53 +/- 6.97 0.000% * 0.1355% (0.25 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 4.86, residual support = 19.3: HA MET 46 - HN VAL 84 2.96 +/- 0.24 99.874% * 99.7592% (0.67 4.86 19.27) = 100.000% kept HA THR 11 - HN VAL 84 9.22 +/- 0.30 0.126% * 0.2408% (0.40 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.39, residual support = 17.2: HB3 ASP- 83 - HN VAL 84 4.32 +/- 0.31 99.978% * 98.6433% (0.33 4.39 17.16) = 100.000% kept HG3 MET 26 - HN VAL 84 20.20 +/- 0.58 0.010% * 1.1947% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN VAL 84 19.78 +/- 0.78 0.012% * 0.1620% (0.12 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 3.34, residual support = 6.81: QG1 VAL 82 - HN VAL 84 4.00 +/- 0.19 93.753% * 98.6349% (0.57 3.34 6.81) = 99.990% kept QD1 ILE 48 - HN VAL 84 6.60 +/- 0.68 5.835% * 0.1408% (0.14 0.02 0.02) = 0.009% QD1 ILE 79 - HN VAL 84 11.55 +/- 0.73 0.184% * 0.2031% (0.20 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 84 11.67 +/- 0.71 0.171% * 0.2031% (0.20 0.02 0.02) = 0.000% QD1 LEU 31 - HN VAL 84 15.35 +/- 0.30 0.031% * 0.2275% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 84 16.30 +/- 0.48 0.021% * 0.2275% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 84 23.98 +/- 0.22 0.002% * 0.2031% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - HN VAL 84 23.57 +/- 0.26 0.002% * 0.1598% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.88, support = 4.08, residual support = 35.8: O HB VAL 84 - HN VAL 84 3.08 +/- 0.67 93.933% * 98.5675% (0.88 4.08 35.78) = 99.993% kept HG2 MET 46 - HN VAL 84 5.36 +/- 0.68 6.001% * 0.1078% (0.20 0.02 19.27) = 0.007% HB2 GLN 49 - HN VAL 84 11.19 +/- 0.37 0.063% * 0.4800% (0.87 0.02 0.02) = 0.000% HB3 TYR 22 - HN VAL 84 20.22 +/- 0.30 0.002% * 0.4746% (0.86 0.02 0.02) = 0.000% HG2 GLU- 19 - HN VAL 84 21.18 +/- 0.36 0.001% * 0.3701% (0.67 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.00, 8.65, 123.02 ppm): 6 chemical-shift based assignments, quality = 0.405, support = 0.0175, residual support = 0.0175: QG2 THR 41 - HN VAL 84 4.69 +/- 2.02 86.068% * 13.2684% (0.46 0.02 0.02) = 87.326% kept QG1 VAL 43 - HN VAL 84 8.26 +/- 0.64 3.965% * 24.9961% (0.87 0.02 0.02) = 7.580% QG2 VAL 43 - HN VAL 84 7.65 +/- 0.28 7.863% * 4.4167% (0.15 0.02 0.02) = 2.656% QG2 THR 62 - HN VAL 84 9.51 +/- 0.57 1.714% * 13.2684% (0.46 0.02 0.02) = 1.739% QG1 VAL 38 - HN VAL 84 12.70 +/- 0.35 0.350% * 23.8564% (0.83 0.02 0.02) = 0.639% QG2 THR 106 - HN VAL 84 23.59 +/- 5.19 0.040% * 20.1940% (0.71 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 2 structures by 0.51 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.41, residual support = 17.2: HB2 ASP- 83 - HN VAL 84 4.03 +/- 0.40 98.267% * 99.5490% (0.20 4.41 17.16) = 99.992% kept HB3 ASN 12 - HN VAL 84 8.21 +/- 0.48 1.733% * 0.4510% (0.20 0.02 0.36) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 3.3, residual support = 17.6: HB3 SER 45 - HN VAL 84 4.98 +/- 0.48 80.761% * 96.2434% (0.83 3.30 17.61) = 99.918% kept HB THR 41 - HN VAL 84 7.20 +/- 1.58 13.220% * 0.3243% (0.46 0.02 0.02) = 0.055% QB SER 95 - HN VAL 84 10.29 +/- 2.01 3.874% * 0.3243% (0.46 0.02 0.02) = 0.016% HA VAL 39 - HN VAL 84 9.76 +/- 0.51 1.648% * 0.3738% (0.53 0.02 0.02) = 0.008% HA LYS+ 33 - HN VAL 84 13.26 +/- 0.56 0.249% * 0.5148% (0.74 0.02 0.02) = 0.002% HA VAL 38 - HN VAL 84 13.79 +/- 0.44 0.198% * 0.4710% (0.67 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 84 19.97 +/- 0.48 0.022% * 0.5830% (0.83 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 84 24.68 +/- 0.65 0.006% * 0.5346% (0.76 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 84 20.39 +/- 0.47 0.019% * 0.1372% (0.20 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 84 33.32 +/- 6.25 0.003% * 0.4935% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 4.68, residual support = 35.0: HN ARG+ 47 - HN VAL 84 3.87 +/- 0.22 100.000% *100.0000% (0.83 4.68 34.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 3.3, residual support = 17.6: HB2 SER 45 - HN VAL 84 3.70 +/- 0.34 99.806% * 97.8249% (0.67 3.30 17.61) = 99.999% kept HA1 GLY 40 - HN VAL 84 11.11 +/- 1.02 0.179% * 0.7171% (0.81 0.02 0.02) = 0.001% HB THR 106 - HN VAL 84 27.67 +/- 6.05 0.012% * 0.7614% (0.86 0.02 0.02) = 0.000% HD2 PRO 23 - HN VAL 84 22.78 +/- 0.30 0.002% * 0.3483% (0.40 0.02 0.02) = 0.000% HA1 GLY 25 - HN VAL 84 25.34 +/- 0.39 0.001% * 0.3483% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 3.14, residual support = 14.5: QG2 THR 85 - HN VAL 84 4.98 +/- 0.67 99.215% * 99.3292% (0.88 3.14 14.52) = 99.997% kept QG2 THR 10 - HN VAL 84 12.39 +/- 0.14 0.515% * 0.3869% (0.54 0.02 0.02) = 0.002% HB3 LEU 61 - HN VAL 84 13.78 +/- 0.41 0.270% * 0.2839% (0.40 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 4.17, residual support = 12.7: O HA ASP- 93 - HN GLU- 94 2.32 +/- 0.03 99.742% * 97.0834% (0.77 4.17 12.67) = 99.999% kept HA MET 96 - HN GLU- 94 7.01 +/- 0.81 0.173% * 0.4104% (0.68 0.02 0.02) = 0.001% HA PHE 91 - HN GLU- 94 8.48 +/- 0.32 0.042% * 0.2407% (0.40 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 94 9.68 +/- 1.48 0.035% * 0.2614% (0.43 0.02 0.02) = 0.000% HA ASP- 90 - HN GLU- 94 12.11 +/- 0.53 0.005% * 0.2015% (0.33 0.02 0.02) = 0.000% HB THR 11 - HN GLU- 94 17.24 +/- 1.40 0.001% * 0.5182% (0.85 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 94 14.96 +/- 2.17 0.002% * 0.1339% (0.22 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 19.30 +/- 1.48 0.000% * 0.3040% (0.50 0.02 0.02) = 0.000% HA THR 62 - HN GLU- 94 18.28 +/- 2.36 0.001% * 0.1339% (0.22 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 94 28.30 +/- 1.10 0.000% * 0.2825% (0.47 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 33.14 +/- 1.66 0.000% * 0.4300% (0.71 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 3.62, residual support = 9.68: O HA GLU- 94 - HN GLU- 94 2.84 +/- 0.08 98.653% * 96.5768% (0.74 3.62 9.68) = 99.997% kept HA LYS+ 92 - HN GLU- 94 6.13 +/- 0.10 0.994% * 0.1777% (0.25 0.02 0.02) = 0.002% HB THR 85 - HN GLU- 94 8.37 +/- 1.78 0.313% * 0.3877% (0.54 0.02 0.02) = 0.001% HA GLU- 101 - HN GLU- 94 17.71 +/- 3.77 0.014% * 0.6392% (0.88 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 94 13.40 +/- 2.14 0.025% * 0.1777% (0.25 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 94 26.61 +/- 2.58 0.000% * 0.2866% (0.40 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 94 30.32 +/- 1.79 0.000% * 0.5339% (0.74 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 36.22 +/- 1.86 0.000% * 0.5544% (0.77 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 54.57 +/- 9.92 0.000% * 0.4885% (0.68 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 40.61 +/- 1.97 0.000% * 0.1777% (0.25 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 5.33, residual support = 11.4: HN SER 95 - HN GLU- 94 2.68 +/- 0.51 99.950% * 98.5420% (0.61 5.33 11.35) = 100.000% kept HN GLU- 98 - HN GLU- 94 10.70 +/- 1.20 0.044% * 0.4667% (0.77 0.02 0.02) = 0.000% HN ALA 13 - HN GLU- 94 14.77 +/- 1.43 0.005% * 0.3481% (0.57 0.02 0.02) = 0.000% HN LEU 50 - HN GLU- 94 20.36 +/- 2.24 0.001% * 0.1342% (0.22 0.02 0.02) = 0.000% HN ARG+ 110 - HN GLU- 94 38.05 +/- 8.07 0.000% * 0.5090% (0.84 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 347 (1.90, 8.56, 123.00 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.62, residual support = 9.68: O QB GLU- 94 - HN GLU- 94 2.39 +/- 0.31 99.781% * 96.9415% (0.68 3.62 9.68) = 99.999% kept QB GLU- 101 - HN GLU- 94 16.10 +/- 3.70 0.105% * 0.4536% (0.57 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 94 10.29 +/- 1.64 0.096% * 0.1950% (0.25 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 94 11.58 +/- 1.10 0.017% * 0.3413% (0.43 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 94 16.72 +/- 1.28 0.001% * 0.2883% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 94 23.44 +/- 1.58 0.000% * 0.6950% (0.88 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 94 26.13 +/- 2.27 0.000% * 0.3689% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 94 29.32 +/- 2.62 0.000% * 0.6082% (0.77 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLU- 94 29.66 +/- 1.11 0.000% * 0.1082% (0.14 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 348 (2.18, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.512, support = 5.79, residual support = 132.0: O HB2 GLU- 36 - HN GLU- 36 2.86 +/- 0.75 70.339% * 96.2920% (0.51 5.79 132.05) = 99.949% kept HG3 GLU- 36 - HN GLU- 36 3.79 +/- 0.40 29.311% * 0.1154% (0.18 0.02 132.05) = 0.050% HB ILE 48 - HN GLU- 36 7.50 +/- 0.35 0.290% * 0.2351% (0.36 0.02 0.02) = 0.001% HG LEU 68 - HN GLU- 36 11.88 +/- 0.64 0.021% * 0.3601% (0.56 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 36 12.18 +/- 0.28 0.016% * 0.3601% (0.56 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 36 13.04 +/- 0.47 0.012% * 0.3927% (0.61 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 36 16.14 +/- 0.50 0.003% * 0.3927% (0.61 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 36 17.50 +/- 2.84 0.003% * 0.4152% (0.64 0.02 0.02) = 0.000% QG GLU- 89 - HN GLU- 36 16.86 +/- 0.53 0.003% * 0.3601% (0.56 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 36 19.57 +/- 3.65 0.001% * 0.4115% (0.63 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 36 20.60 +/- 1.44 0.001% * 0.3325% (0.51 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 36 20.53 +/- 0.74 0.001% * 0.3325% (0.51 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.78, 7.78, 122.88 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 61 - HN GLU- 36 9.94 +/- 0.54 32.352% * 18.0480% (0.63 0.02 0.02) = 43.601% HD2 LYS+ 20 - HN GLU- 36 10.16 +/- 0.53 28.389% * 18.2497% (0.63 0.02 0.02) = 38.688% QD1 LEU 71 - HN GLU- 36 11.78 +/- 1.54 14.715% * 6.2807% (0.22 0.02 0.02) = 6.901% QG2 THR 10 - HN GLU- 36 11.03 +/- 0.25 16.968% * 4.7824% (0.17 0.02 0.02) = 6.060% QB ARG+ 78 - HN GLU- 36 13.77 +/- 0.34 4.452% * 5.1194% (0.18 0.02 0.02) = 1.702% HB3 LYS+ 66 - HN GLU- 36 18.24 +/- 0.32 0.827% * 18.0480% (0.63 0.02 0.02) = 1.115% QB GLU- 3 - HN GLU- 36 17.91 +/- 0.40 0.925% * 14.7437% (0.51 0.02 0.02) = 1.019% HB3 LYS+ 58 - HN GLU- 36 16.89 +/- 0.57 1.323% * 9.0452% (0.31 0.02 0.02) = 0.894% QB LYS+ 109 - HN GLU- 36 34.46 +/- 6.02 0.049% * 5.6830% (0.20 0.02 0.02) = 0.021% Peak unassigned. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 6.31, residual support = 132.0: O HB3 GLU- 36 - HN GLU- 36 2.82 +/- 0.43 96.928% * 98.7616% (0.61 6.31 132.05) = 99.991% kept HB2 LYS+ 33 - HN GLU- 36 5.95 +/- 0.14 1.523% * 0.3302% (0.64 0.02 2.75) = 0.005% HB2 MET 46 - HN GLU- 36 5.87 +/- 0.20 1.505% * 0.2273% (0.44 0.02 0.02) = 0.004% HG3 PRO 23 - HN GLU- 36 13.39 +/- 0.27 0.011% * 0.3131% (0.61 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 36 11.61 +/- 0.45 0.027% * 0.0825% (0.16 0.02 0.02) = 0.000% HG2 PRO 17 - HN GLU- 36 18.92 +/- 0.31 0.001% * 0.2273% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 36 15.04 +/- 0.28 0.005% * 0.0580% (0.11 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 6.67, residual support = 132.1: O HA GLU- 36 - HN GLU- 36 2.76 +/- 0.02 99.878% * 98.4328% (0.44 6.67 132.05) = 100.000% kept HA LEU 28 - HN GLU- 36 9.18 +/- 0.29 0.075% * 0.0956% (0.14 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 36 11.89 +/- 0.38 0.016% * 0.3282% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HN GLU- 36 13.33 +/- 1.06 0.009% * 0.4210% (0.63 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 36 11.74 +/- 0.35 0.017% * 0.1326% (0.20 0.02 0.02) = 0.000% QA GLY 87 - HN GLU- 36 15.64 +/- 0.59 0.003% * 0.2779% (0.41 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 36 19.46 +/- 0.31 0.001% * 0.3119% (0.46 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 7.03, residual support = 132.1: HG2 GLU- 36 - HN GLU- 36 2.70 +/- 0.62 99.980% * 99.5754% (0.64 7.03 132.05) = 100.000% kept QB ASN 88 - HN GLU- 36 14.20 +/- 0.76 0.008% * 0.1489% (0.34 0.02 0.02) = 0.000% HB2 TYR 5 - HN GLU- 36 14.35 +/- 0.27 0.008% * 0.1378% (0.31 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 36 16.46 +/- 0.27 0.003% * 0.1378% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 7.41, residual support = 79.3: O HA LEU 35 - HN GLU- 36 3.62 +/- 0.02 99.777% * 99.0563% (0.64 7.41 79.28) = 100.000% kept HB THR 62 - HN GLU- 36 11.97 +/- 0.80 0.084% * 0.2627% (0.63 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 36 11.98 +/- 0.46 0.078% * 0.0745% (0.18 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 36 13.05 +/- 0.24 0.046% * 0.0597% (0.14 0.02 0.02) = 0.000% HA LEU 71 - HN GLU- 36 16.39 +/- 0.39 0.012% * 0.1517% (0.36 0.02 0.02) = 0.000% HA GLU- 94 - HN GLU- 36 21.71 +/- 1.40 0.002% * 0.0597% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 36 38.72 +/- 6.45 0.000% * 0.1410% (0.34 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 36 44.80 +/- 6.78 0.000% * 0.1946% (0.46 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 355 (0.98, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.574, support = 4.09, residual support = 43.1: QG2 VAL 43 - HN GLU- 36 3.30 +/- 0.21 89.921% * 99.1906% (0.57 4.09 43.06) = 99.974% kept QG2 THR 41 - HN GLU- 36 6.34 +/- 0.54 2.182% * 0.5220% (0.62 0.02 3.88) = 0.013% QG1 VAL 43 - HN GLU- 36 5.37 +/- 0.50 5.266% * 0.1670% (0.20 0.02 43.06) = 0.010% QG1 VAL 38 - HN GLU- 36 6.01 +/- 0.21 2.631% * 0.1204% (0.14 0.02 24.44) = 0.004% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.639, support = 9.71, residual support = 79.3: T HN LEU 35 - HN GLU- 36 2.56 +/- 0.12 99.815% * 99.2363% (0.64 9.71 79.28) = 100.000% kept T HN ASP- 44 - HN GLU- 36 7.81 +/- 0.30 0.132% * 0.0569% (0.18 0.02 0.02) = 0.000% HN ASP- 30 - HN GLU- 36 9.08 +/- 0.11 0.051% * 0.1242% (0.39 0.02 0.02) = 0.000% HN PHE 91 - HN GLU- 36 17.23 +/- 0.79 0.001% * 0.2007% (0.63 0.02 0.02) = 0.000% HN LYS+ 92 - HN GLU- 36 19.28 +/- 0.68 0.001% * 0.1242% (0.39 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 19.68 +/- 0.45 0.001% * 0.0569% (0.18 0.02 0.02) = 0.000% HN VAL 114 - HN GLU- 36 52.92 +/- 6.89 0.000% * 0.2007% (0.63 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 3.89, residual support = 6.34: HA LYS+ 34 - HN GLU- 36 4.68 +/- 0.18 99.963% * 98.8747% (0.64 3.89 6.34) = 100.000% kept HA1 GLY 72 - HN GLU- 36 18.12 +/- 0.67 0.031% * 0.1906% (0.24 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 36 30.61 +/- 5.81 0.006% * 0.1906% (0.24 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLU- 36 68.47 +/- 7.38 0.000% * 0.4405% (0.56 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLU- 36 57.00 +/- 7.04 0.000% * 0.1131% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 36 71.37 +/- 7.50 0.000% * 0.1906% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.513, support = 7.35, residual support = 79.3: HB3 LEU 35 - HN GLU- 36 3.18 +/- 0.16 99.208% * 97.6730% (0.51 7.35 79.28) = 99.999% kept HG2 LYS+ 20 - HN GLU- 36 8.38 +/- 0.49 0.326% * 0.1245% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLU- 36 9.93 +/- 0.33 0.111% * 0.3318% (0.64 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 36 11.19 +/- 0.46 0.056% * 0.3318% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 36 11.03 +/- 0.25 0.059% * 0.3032% (0.58 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 36 11.95 +/- 0.40 0.036% * 0.2772% (0.53 0.02 0.02) = 0.000% HG LEU 28 - HN GLU- 36 9.80 +/- 1.01 0.153% * 0.0657% (0.13 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLU- 36 11.50 +/- 0.61 0.046% * 0.2013% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN GLU- 36 17.72 +/- 0.86 0.004% * 0.1488% (0.29 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 36 34.93 +/- 6.34 0.000% * 0.2772% (0.53 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 36 65.18 +/- 6.67 0.000% * 0.2657% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 8.49, residual support = 24.4: HN VAL 38 - HN GLU- 36 3.85 +/- 0.09 95.141% * 99.3865% (0.57 8.49 24.44) = 99.987% kept HN THR 41 - HN GLU- 36 6.44 +/- 0.37 4.653% * 0.2604% (0.64 0.02 3.88) = 0.013% QE PHE 16 - HN GLU- 36 12.00 +/- 1.23 0.122% * 0.0980% (0.24 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLU- 36 13.39 +/- 0.70 0.058% * 0.1073% (0.26 0.02 0.02) = 0.000% HN THR 14 - HN GLU- 36 15.29 +/- 0.72 0.026% * 0.1478% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.32, support = 0.0115, residual support = 0.0115: HD21 ASN 88 - HN GLU- 36 14.50 +/- 0.70 46.950% * 38.5542% (0.56 0.02 0.02) = 57.715% kept HN PHE 16 - HN GLU- 36 16.30 +/- 0.58 23.471% * 44.3478% (0.64 0.02 0.02) = 33.188% HN TYR 77 - HN GLU- 36 16.55 +/- 0.27 21.188% * 11.0828% (0.16 0.02 0.02) = 7.487% HN ASP- 75 - HN GLU- 36 19.33 +/- 0.39 8.391% * 6.0152% (0.09 0.02 0.02) = 1.609% Distance limit 5.50 A violated in 20 structures by 9.00 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 7.43, residual support = 79.1: QD2 LEU 35 - HN GLU- 36 4.55 +/- 0.08 52.575% * 98.8557% (0.46 7.44 79.28) = 99.793% kept QG2 ILE 48 - HN GLU- 36 4.94 +/- 1.07 42.814% * 0.2367% (0.41 0.02 0.02) = 0.195% QD1 ILE 79 - HN GLU- 36 7.39 +/- 0.62 3.161% * 0.1641% (0.29 0.02 0.02) = 0.010% QD1 LEU 61 - HN GLU- 36 9.39 +/- 1.47 1.082% * 0.0724% (0.13 0.02 0.02) = 0.002% QG2 VAL 73 - HN GLU- 36 11.00 +/- 0.44 0.268% * 0.1504% (0.26 0.02 0.02) = 0.001% QD1 LEU 57 - HN GLU- 36 14.73 +/- 0.63 0.047% * 0.1641% (0.29 0.02 0.02) = 0.000% QG1 VAL 4 - HN GLU- 36 15.66 +/- 0.39 0.032% * 0.1925% (0.34 0.02 0.02) = 0.000% QG2 VAL 4 - HN GLU- 36 16.74 +/- 0.28 0.021% * 0.1641% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 362 (1.57, 7.78, 122.88 ppm): 13 chemical-shift based assignments, quality = 0.531, support = 0.0167, residual support = 5.3: HG3 LYS+ 34 - HN GLU- 36 7.15 +/- 0.37 62.943% * 12.8179% (0.63 0.02 6.34) = 83.621% kept QG2 THR 10 - HN GLU- 36 11.03 +/- 0.25 4.741% * 10.4102% (0.52 0.02 0.02) = 5.115% HD3 LYS+ 20 - HN GLU- 36 8.74 +/- 0.56 19.720% * 2.2649% (0.11 0.02 0.02) = 4.629% HG2 ARG+ 47 - HN GLU- 36 12.29 +/- 0.40 2.513% * 11.2179% (0.56 0.02 0.02) = 2.922% HG LEU 61 - HN GLU- 36 10.55 +/- 0.76 6.836% * 2.2649% (0.11 0.02 0.02) = 1.605% HB3 GLN 49 - HN GLU- 36 13.40 +/- 0.33 1.482% * 3.9915% (0.20 0.02 0.02) = 0.613% QD LYS+ 58 - HN GLU- 36 17.31 +/- 0.49 0.320% * 11.5981% (0.57 0.02 0.02) = 0.385% QD LYS+ 69 - HN GLU- 36 16.77 +/- 0.29 0.381% * 9.3908% (0.46 0.02 0.02) = 0.371% HB3 LYS+ 58 - HN GLU- 36 16.89 +/- 0.57 0.375% * 9.4773% (0.47 0.02 0.02) = 0.369% HB2 LEU 57 - HN GLU- 36 18.86 +/- 0.82 0.199% * 9.3908% (0.46 0.02 0.02) = 0.194% QD LYS+ 66 - HN GLU- 36 17.40 +/- 0.47 0.312% * 3.5957% (0.18 0.02 0.02) = 0.116% HB3 LYS+ 69 - HN GLU- 36 19.12 +/- 0.52 0.177% * 3.2247% (0.16 0.02 0.02) = 0.059% QB ARG+ 115 - HN GLU- 36 50.82 +/- 6.49 0.001% * 10.3554% (0.51 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.65 A, eliminated. Peak unassigned. Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.221, support = 3.62, residual support = 88.6: O HB3 MET 26 - HN MET 26 2.69 +/- 0.27 58.904% * 48.0287% (0.38 6.29 154.10) = 57.512% kept HG3 PRO 23 - HN MET 26 2.90 +/- 0.28 41.054% * 50.9091% (0.44 5.83 29.08) = 42.488% HB2 LYS+ 33 - HN MET 26 11.53 +/- 0.29 0.009% * 0.2341% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 26 9.55 +/- 0.29 0.029% * 0.0365% (0.09 0.02 0.02) = 0.000% HB3 GLU- 36 - HN MET 26 16.43 +/- 0.58 0.001% * 0.1746% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 26 15.47 +/- 0.29 0.002% * 0.1210% (0.30 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 16.77 +/- 0.30 0.001% * 0.0601% (0.15 0.02 0.02) = 0.000% HB2 MET 46 - HN MET 26 18.95 +/- 0.33 0.000% * 0.0921% (0.23 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 26 23.41 +/- 0.68 0.000% * 0.2605% (0.65 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 30.04 +/- 5.97 0.000% * 0.0833% (0.21 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.542, support = 6.28, residual support = 154.1: O HB2 MET 26 - HN MET 26 2.29 +/- 0.24 90.417% * 97.0328% (0.54 6.29 154.10) = 99.970% kept HG LEU 68 - HN MET 26 4.97 +/- 1.35 5.156% * 0.3087% (0.54 0.02 43.56) = 0.018% HB2 LEU 68 - HN MET 26 5.31 +/- 1.14 1.845% * 0.2648% (0.47 0.02 43.56) = 0.006% HG2 PRO 23 - HN MET 26 4.42 +/- 0.29 2.070% * 0.2028% (0.36 0.02 29.08) = 0.005% HG2 GLU- 3 - HN MET 26 6.83 +/- 1.58 0.360% * 0.3344% (0.59 0.02 0.02) = 0.001% HG3 GLU- 3 - HN MET 26 7.02 +/- 0.83 0.149% * 0.3344% (0.59 0.02 0.02) = 0.001% HG3 GLU- 36 - HN MET 26 16.86 +/- 0.81 0.001% * 0.3559% (0.63 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 26 17.08 +/- 0.41 0.001% * 0.2648% (0.47 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 16.44 +/- 1.00 0.001% * 0.0675% (0.12 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 18.20 +/- 0.60 0.000% * 0.1190% (0.21 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 27.03 +/- 0.59 0.000% * 0.3087% (0.54 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 30.56 +/- 4.60 0.000% * 0.2183% (0.38 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 28.98 +/- 3.47 0.000% * 0.1877% (0.33 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 6.29, residual support = 154.1: O HA MET 26 - HN MET 26 2.68 +/- 0.07 99.445% * 98.6552% (0.67 6.29 154.10) = 99.999% kept HA GLU- 3 - HN MET 26 6.49 +/- 0.23 0.526% * 0.1921% (0.41 0.02 0.02) = 0.001% HA LEU 71 - HN MET 26 10.95 +/- 0.36 0.023% * 0.2300% (0.49 0.02 0.02) = 0.000% HA LEU 35 - HN MET 26 13.51 +/- 0.30 0.006% * 0.0627% (0.13 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 33.29 +/- 5.12 0.000% * 0.2840% (0.61 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 25.87 +/- 0.43 0.000% * 0.1080% (0.23 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 26 33.21 +/- 2.22 0.000% * 0.3139% (0.67 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 69.44 +/- 8.80 0.000% * 0.1541% (0.33 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.565, support = 4.94, residual support = 33.0: O HA2 GLY 25 - HN MET 26 3.16 +/- 0.17 76.949% * 99.4926% (0.57 4.94 33.03) = 99.918% kept HA ALA 24 - HN MET 26 3.96 +/- 0.28 23.051% * 0.2728% (0.38 0.02 20.58) = 0.082% HD3 PRO 17 - HN MET 26 24.57 +/- 0.62 0.000% * 0.2346% (0.33 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.42, residual support = 33.0: O HA1 GLY 25 - HN MET 26 3.48 +/- 0.13 99.997% * 98.9213% (0.67 5.42 33.03) = 100.000% kept HB2 SER 45 - HN MET 26 24.41 +/- 0.39 0.001% * 0.3398% (0.63 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 20.92 +/- 0.49 0.002% * 0.1136% (0.21 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 40.09 +/- 7.64 0.000% * 0.2381% (0.44 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 40.79 +/- 7.69 0.000% * 0.1936% (0.36 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 81.25 +/- 8.85 0.000% * 0.1936% (0.36 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 369 (2.95, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.625, support = 6.29, residual support = 154.1: HG2 MET 26 - HN MET 26 4.57 +/- 0.06 85.898% * 97.8210% (0.63 6.29 154.10) = 99.990% kept HB2 ASP- 30 - HN MET 26 6.33 +/- 0.21 12.343% * 0.0520% (0.10 0.02 0.02) = 0.008% HB2 ASP- 70 - HN MET 26 9.31 +/- 0.43 1.254% * 0.0520% (0.10 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 26 13.54 +/- 1.20 0.145% * 0.3112% (0.63 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN MET 26 14.41 +/- 0.56 0.090% * 0.3112% (0.63 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 26 16.85 +/- 1.24 0.037% * 0.3112% (0.63 0.02 0.02) = 0.000% HB2 ASP- 63 - HN MET 26 12.71 +/- 0.89 0.201% * 0.0520% (0.10 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 26 18.38 +/- 0.79 0.021% * 0.3371% (0.68 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 26 23.47 +/- 0.70 0.005% * 0.2816% (0.57 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 26 25.12 +/- 0.60 0.003% * 0.0751% (0.15 0.02 0.02) = 0.000% HB3 PHE 91 - HN MET 26 27.19 +/- 1.09 0.002% * 0.0590% (0.12 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 26 43.42 +/- 8.04 0.000% * 0.3364% (0.68 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.641, support = 7.18, residual support = 43.6: QD1 LEU 68 - HN MET 26 3.59 +/- 0.38 95.603% * 98.1516% (0.64 7.18 43.56) = 99.991% kept QD1 LEU 7 - HN MET 26 6.53 +/- 0.36 2.930% * 0.2210% (0.52 0.02 0.02) = 0.007% QD1 LEU 50 - HN MET 26 9.63 +/- 0.49 0.276% * 0.2735% (0.64 0.02 0.02) = 0.001% HG LEU 71 - HN MET 26 8.04 +/- 0.38 0.855% * 0.0572% (0.13 0.02 0.02) = 0.001% QD1 ILE 9 - HN MET 26 11.74 +/- 0.65 0.099% * 0.2100% (0.49 0.02 0.02) = 0.000% QG2 ILE 79 - HN MET 26 10.77 +/- 0.41 0.145% * 0.0892% (0.21 0.02 0.02) = 0.000% QD2 LEU 37 - HN MET 26 13.66 +/- 0.65 0.038% * 0.2834% (0.66 0.02 0.02) = 0.000% QG2 ILE 9 - HN MET 26 13.46 +/- 0.31 0.039% * 0.1754% (0.41 0.02 0.02) = 0.000% QG2 VAL 39 - HN MET 26 17.16 +/- 0.30 0.009% * 0.1637% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN MET 26 19.86 +/- 0.80 0.004% * 0.1871% (0.44 0.02 0.02) = 0.000% QG2 VAL 84 - HN MET 26 20.77 +/- 0.29 0.003% * 0.0986% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 26 52.99 +/- 7.13 0.000% * 0.0892% (0.21 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 23.92 +/- 0.68 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 5.15 A violated in 20 structures by 18.77 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 6.6, residual support = 33.0: T HN GLY 25 - HN MET 26 2.39 +/- 0.10 99.989% * 99.0659% (0.67 6.60 33.03) = 100.000% kept HN THR 2 - HN MET 26 11.59 +/- 0.26 0.008% * 0.1034% (0.23 0.02 0.02) = 0.000% HN GLU- 8 - HN MET 26 13.66 +/- 0.48 0.003% * 0.2316% (0.52 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 31.82 +/- 4.86 0.000% * 0.2629% (0.59 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 39.96 +/- 7.15 0.000% * 0.0468% (0.10 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 59.46 +/- 8.93 0.000% * 0.0600% (0.13 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 68.67 +/- 8.99 0.000% * 0.0936% (0.21 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 76.93 +/- 8.76 0.000% * 0.1359% (0.30 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 373 (0.63, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.625, support = 4.4, residual support = 20.6: QB ALA 24 - HN MET 26 4.52 +/- 0.16 53.343% * 99.6756% (0.63 4.40 20.58) = 99.915% kept QD1 LEU 31 - HN MET 26 4.64 +/- 0.23 46.078% * 0.0972% (0.13 0.02 5.00) = 0.084% QD1 LEU 35 - HN MET 26 10.09 +/- 0.69 0.476% * 0.0757% (0.10 0.02 0.02) = 0.001% QD1 ILE 48 - HN MET 26 12.97 +/- 0.72 0.104% * 0.1515% (0.21 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 6.77, residual support = 29.1: HD3 PRO 23 - HN MET 26 3.98 +/- 0.24 77.304% * 97.5833% (0.33 6.77 29.08) = 99.949% kept HB3 SER 27 - HN MET 26 6.92 +/- 0.30 3.003% * 0.5467% (0.63 0.02 64.78) = 0.022% HB3 SER 67 - HN MET 26 5.69 +/- 0.97 15.762% * 0.1037% (0.12 0.02 4.33) = 0.022% HA LEU 68 - HN MET 26 6.62 +/- 0.36 3.835% * 0.1477% (0.17 0.02 43.56) = 0.008% HA LYS+ 33 - HN MET 26 13.36 +/- 0.22 0.055% * 0.4526% (0.52 0.02 0.02) = 0.000% HA2 GLY 76 - HN MET 26 14.88 +/- 0.54 0.028% * 0.3116% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN MET 26 17.85 +/- 0.36 0.010% * 0.4947% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HN MET 26 23.92 +/- 0.53 0.002% * 0.1477% (0.17 0.02 0.02) = 0.000% QA GLY 86 - HN MET 26 25.48 +/- 1.05 0.001% * 0.1319% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 26 45.63 +/- 8.48 0.000% * 0.0802% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.91, residual support = 43.5: T HN LEU 68 - HN MET 26 4.22 +/- 0.38 78.571% * 98.6499% (0.41 4.91 43.56) = 99.964% kept HN LYS+ 69 - HN MET 26 5.26 +/- 0.38 21.412% * 0.1311% (0.13 0.02 0.02) = 0.036% HN GLU- 60 - HN MET 26 18.44 +/- 0.53 0.012% * 0.4285% (0.44 0.02 0.02) = 0.000% HN ASN 12 - HN MET 26 23.33 +/- 0.42 0.003% * 0.2723% (0.28 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 30.83 +/- 1.03 0.001% * 0.4285% (0.44 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 26.39 +/- 0.43 0.001% * 0.0896% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 5.62, residual support = 64.8: T HN SER 27 - HN MET 26 4.65 +/- 0.02 100.000% *100.0000% (0.68 5.62 64.78) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 377 (1.85, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.322, support = 0.0181, residual support = 0.0181: HB2 LYS+ 69 - HN MET 26 6.02 +/- 0.32 92.552% * 8.0923% (0.36 0.02 0.02) = 90.406% kept QB LYS+ 32 - HN MET 26 10.75 +/- 0.27 2.967% * 15.3468% (0.68 0.02 0.02) = 5.497% HG2 LYS+ 32 - HN MET 26 11.44 +/- 0.62 2.141% * 6.8958% (0.30 0.02 0.02) = 1.782% HB2 LEU 50 - HN MET 26 12.21 +/- 0.69 1.437% * 8.7080% (0.38 0.02 0.02) = 1.511% HB2 LYS+ 58 - HN MET 26 16.47 +/- 0.69 0.235% * 12.8473% (0.57 0.02 0.02) = 0.364% QB GLU- 60 - HN MET 26 17.07 +/- 0.39 0.184% * 8.7080% (0.38 0.02 0.02) = 0.193% HB3 LYS+ 58 - HN MET 26 15.83 +/- 0.72 0.297% * 2.4657% (0.11 0.02 0.02) = 0.088% HB VAL 82 - HN MET 26 22.02 +/- 0.81 0.042% * 15.3468% (0.68 0.02 0.02) = 0.077% HG3 PRO 17 - HN MET 26 24.09 +/- 0.79 0.024% * 15.3810% (0.68 0.02 0.02) = 0.044% HB VAL 39 - HN MET 26 18.61 +/- 0.42 0.110% * 2.3732% (0.10 0.02 0.02) = 0.032% QB GLU- 98 - HN MET 26 28.84 +/- 3.33 0.010% * 3.8353% (0.17 0.02 0.02) = 0.005% Distance limit 5.44 A violated in 18 structures by 0.59 A, eliminated. Peak unassigned. Peak 378 (4.36, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 4.48, residual support = 4.33: HB2 SER 67 - HN MET 26 4.41 +/- 0.57 76.667% * 98.2340% (0.63 4.48 4.33) = 99.888% kept HA VAL 4 - HN MET 26 5.78 +/- 0.19 17.384% * 0.4490% (0.64 0.02 0.02) = 0.104% HA LYS+ 69 - HN MET 26 7.36 +/- 0.34 3.950% * 0.0939% (0.13 0.02 0.02) = 0.005% HA LYS+ 66 - HN MET 26 9.35 +/- 0.36 0.927% * 0.1184% (0.17 0.02 0.02) = 0.001% HA ALA 65 - HN MET 26 12.20 +/- 0.24 0.192% * 0.3261% (0.47 0.02 0.02) = 0.001% HA ASN 29 - HN MET 26 11.03 +/- 0.12 0.352% * 0.1465% (0.21 0.02 0.02) = 0.001% HA ASP- 70 - HN MET 26 10.32 +/- 0.41 0.513% * 0.0939% (0.13 0.02 0.02) = 0.001% HA LYS+ 58 - HN MET 26 18.64 +/- 0.66 0.015% * 0.3071% (0.44 0.02 0.02) = 0.000% HA ARG+ 110 - HN MET 26 51.21 +/- 8.75 0.000% * 0.2311% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.66, residual support = 20.6: T HN ALA 24 - HN MET 26 4.14 +/- 0.13 99.745% * 99.1544% (0.57 5.66 20.58) = 99.999% kept HN ALA 65 - HN MET 26 11.25 +/- 0.39 0.253% * 0.4186% (0.68 0.02 0.02) = 0.001% HD21 ASN 12 - HN MET 26 25.48 +/- 0.60 0.002% * 0.1725% (0.28 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 26 47.07 +/- 8.69 0.000% * 0.2545% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 0.0149, residual support = 48.3: HA SER 27 - HN MET 26 5.58 +/- 0.09 42.759% * 28.3421% (0.66 0.02 64.78) = 74.535% kept HA SER 67 - HN MET 26 5.32 +/- 0.33 56.899% * 7.2099% (0.17 0.02 4.33) = 25.231% HA ASP- 63 - HN MET 26 14.64 +/- 0.25 0.131% * 12.9633% (0.30 0.02 0.02) = 0.105% HA LEU 61 - HN MET 26 13.87 +/- 0.43 0.182% * 7.2099% (0.17 0.02 0.02) = 0.081% HA MET 18 - HN MET 26 19.01 +/- 0.22 0.027% * 27.9046% (0.65 0.02 0.02) = 0.047% HA ASN 88 - HN MET 26 29.56 +/- 1.09 0.002% * 16.3701% (0.38 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 10 structures by 0.09 A, eliminated. Peak unassigned. Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.709, support = 0.0199, residual support = 0.0199: HA GLN 49 - HN LEU 28 11.40 +/- 0.41 98.029% * 36.9429% (0.71 0.02 0.02) = 99.616% kept HA ASN 12 - HN LEU 28 22.04 +/- 0.37 1.892% * 6.4842% (0.12 0.02 0.02) = 0.337% HA GLN 49 - HN ASP- 112 50.63 +/- 8.00 0.026% * 48.1258% (0.93 0.02 0.02) = 0.035% HA ASN 12 - HN ASP- 112 45.38 +/- 7.48 0.053% * 8.4471% (0.16 0.02 0.02) = 0.012% Distance limit 4.69 A violated in 20 structures by 6.71 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.317, support = 0.999, residual support = 0.866: O QB ASP- 112 - HN ASP- 112 3.02 +/- 0.30 94.154% * 68.6159% (0.32 1.00 0.87) = 99.894% kept QB ASN 29 - HN LEU 28 5.03 +/- 0.27 5.020% * 0.8587% (0.20 0.02 77.30) = 0.067% HB3 ASP- 70 - HN LEU 28 7.72 +/- 0.67 0.412% * 3.0609% (0.71 0.02 0.02) = 0.020% HE2 LYS+ 32 - HN LEU 28 8.48 +/- 1.49 0.402% * 3.0883% (0.71 0.02 5.97) = 0.019% QB MET 102 - HN LEU 28 27.27 +/- 5.80 0.001% * 3.0814% (0.71 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 112 19.42 +/- 1.57 0.002% * 2.1167% (0.49 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LEU 28 16.01 +/- 0.20 0.005% * 0.6876% (0.16 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 28 23.92 +/- 5.01 0.003% * 0.7701% (0.18 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 112 27.10 +/- 3.20 0.001% * 4.0142% (0.93 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 28 32.36 +/- 7.09 0.000% * 1.6248% (0.38 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 31.76 +/- 5.03 0.000% * 1.0032% (0.23 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 112 48.45 +/- 9.37 0.000% * 4.0231% (0.93 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 112 45.90 +/- 9.68 0.000% * 1.1186% (0.26 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 112 59.24 +/-10.76 0.000% * 3.9875% (0.92 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 49.17 +/- 8.64 0.000% * 1.0534% (0.24 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 55.73 +/- 6.55 0.000% * 0.8957% (0.21 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.57, 8.57, 122.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 2.09, residual support = 4.35: O HA LYS+ 92 - HN ASP- 93 2.24 +/- 0.06 99.345% * 92.3463% (0.38 2.09 4.35) = 99.997% kept HA GLU- 94 - HN ASP- 93 5.24 +/- 0.22 0.628% * 0.4565% (0.20 0.02 12.67) = 0.003% HB THR 85 - HN ASP- 93 10.20 +/- 1.97 0.021% * 1.1922% (0.51 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 93 14.64 +/- 3.27 0.005% * 0.8832% (0.38 0.02 0.02) = 0.000% HA GLU- 101 - HN ASP- 93 18.35 +/- 4.69 0.001% * 0.8832% (0.38 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 36.81 +/- 1.36 0.000% * 1.1738% (0.51 0.02 0.02) = 0.000% HA MET 26 - HN ASP- 93 31.61 +/- 1.46 0.000% * 0.4565% (0.20 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 30.25 +/- 1.04 0.000% * 0.2407% (0.10 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 54.68 +/- 9.69 0.000% * 1.2136% (0.52 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 41.01 +/- 1.75 0.000% * 0.8832% (0.38 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 40.25 +/- 1.25 0.000% * 0.2708% (0.12 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.339, support = 2.94, residual support = 14.6: O HA ASP- 93 - HN ASP- 93 2.85 +/- 0.06 98.665% * 94.3207% (0.34 2.94 14.58) = 99.991% kept HA PHE 91 - HN ASP- 93 6.13 +/- 0.19 1.027% * 0.6803% (0.36 0.02 0.02) = 0.008% HA MET 96 - HN ASP- 93 9.46 +/- 1.48 0.134% * 0.5211% (0.28 0.02 0.02) = 0.001% HA SER 45 - HN ASP- 93 11.90 +/- 1.73 0.039% * 0.7192% (0.38 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 93 8.82 +/- 0.32 0.115% * 0.1960% (0.10 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 93 15.63 +/- 1.12 0.004% * 0.7930% (0.42 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 93 16.77 +/- 3.89 0.010% * 0.2754% (0.15 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 93 16.21 +/- 1.72 0.004% * 0.4440% (0.23 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 93 17.06 +/- 1.45 0.003% * 0.3378% (0.18 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 93 28.07 +/- 0.74 0.000% * 0.7569% (0.40 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 93 33.75 +/- 1.23 0.000% * 0.9558% (0.51 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASP- 30 13.66 +/- 0.35 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 4.62 A violated in 20 structures by 9.04 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 2.86, residual support = 20.2: O HB3 ASP- 30 - HN ASP- 30 3.34 +/- 0.14 99.718% * 95.6474% (0.31 2.86 20.16) = 99.998% kept HB3 ASP- 63 - HN ASP- 30 9.05 +/- 0.41 0.266% * 0.5398% (0.25 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 30 14.80 +/- 0.70 0.014% * 0.5398% (0.25 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 30 23.30 +/- 3.14 0.001% * 2.0476% (0.94 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 30 23.66 +/- 1.18 0.001% * 1.2255% (0.56 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.92, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.941, support = 3.43, residual support = 20.2: O HB2 ASP- 30 - HN ASP- 30 2.12 +/- 0.11 98.305% * 96.1399% (0.94 3.43 20.16) = 99.997% kept HE2 LYS+ 33 - HN ASP- 30 6.41 +/- 1.28 0.301% * 0.2882% (0.48 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 30 4.77 +/- 0.55 1.059% * 0.0801% (0.13 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN ASP- 30 6.12 +/- 0.79 0.246% * 0.2222% (0.37 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 30 7.41 +/- 0.60 0.066% * 0.2882% (0.48 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 30 9.17 +/- 0.78 0.018% * 0.5602% (0.94 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.16 +/- 0.56 0.005% * 0.5602% (0.94 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.90 +/- 0.70 0.000% * 0.4300% (0.72 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 18.39 +/- 1.15 0.000% * 0.2882% (0.48 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 19.06 +/- 0.65 0.000% * 0.1646% (0.28 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.57 +/- 0.53 0.000% * 0.5869% (0.99 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 23.83 +/- 0.57 0.000% * 0.2434% (0.41 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 39.32 +/- 8.88 0.000% * 0.1477% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 6.31, residual support = 36.6: T HN ASN 29 - HN ASP- 30 2.48 +/- 0.08 100.000% *100.0000% (0.99 6.31 36.60) = 100.000% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.38, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.216, support = 0.0105, residual support = 0.0105: HB2 SER 67 - HN ASP- 30 8.59 +/- 0.50 42.336% * 9.1986% (0.41 0.02 0.02) = 52.742% kept HA ALA 65 - HN ASP- 30 8.35 +/- 0.14 49.423% * 4.4280% (0.20 0.02 0.02) = 29.639% HA VAL 4 - HN ASP- 30 12.93 +/- 0.20 3.589% * 18.6891% (0.83 0.02 0.02) = 9.085% HA ASP- 70 - HN ASP- 30 13.14 +/- 0.18 3.247% * 15.3695% (0.68 0.02 0.02) = 6.758% HA LYS+ 58 - HN ASP- 30 18.66 +/- 0.41 0.402% * 22.3749% (0.99 0.02 0.02) = 1.218% HA1 GLY 59 - HN ASP- 30 16.41 +/- 0.39 0.868% * 3.9185% (0.17 0.02 0.02) = 0.461% HA GLN 56 - HN ASP- 30 22.58 +/- 0.33 0.127% * 4.4280% (0.20 0.02 0.02) = 0.076% HA ARG+ 110 - HN ASP- 30 47.14 +/- 9.66 0.007% * 21.5934% (0.96 0.02 0.02) = 0.021% Distance limit 4.46 A violated in 20 structures by 4.13 A, eliminated. Peak unassigned. Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 4.85, residual support = 36.6: QB ASN 29 - HN ASP- 30 3.36 +/- 0.27 98.256% * 89.6823% (0.15 4.85 36.60) = 99.956% kept HE2 LYS+ 32 - HN ASP- 30 6.92 +/- 0.59 1.654% * 2.2657% (0.94 0.02 13.25) = 0.043% HB3 ASP- 70 - HN ASP- 30 11.44 +/- 0.62 0.071% * 2.1480% (0.89 0.02 0.02) = 0.002% QB MET 102 - HN ASP- 30 25.31 +/- 5.84 0.003% * 2.2110% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 30 22.10 +/- 5.21 0.010% * 0.3241% (0.13 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 30 17.66 +/- 0.59 0.005% * 0.3696% (0.15 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 30 30.68 +/- 6.79 0.001% * 1.7392% (0.72 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 30 47.59 +/- 8.58 0.000% * 1.2601% (0.52 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 2.31, residual support = 10.9: HB3 SER 27 - HN ASP- 30 2.75 +/- 0.29 99.215% * 97.2400% (0.99 2.31 10.87) = 99.997% kept HA LYS+ 33 - HN ASP- 30 7.09 +/- 0.15 0.391% * 0.4776% (0.56 0.02 0.02) = 0.002% HD3 PRO 23 - HN ASP- 30 7.99 +/- 0.33 0.189% * 0.5794% (0.68 0.02 0.02) = 0.001% HA LEU 68 - HN ASP- 30 8.01 +/- 0.23 0.196% * 0.1142% (0.13 0.02 2.34) = 0.000% HA VAL 38 - HN ASP- 30 14.62 +/- 0.20 0.005% * 0.5457% (0.64 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 19.30 +/- 0.37 0.001% * 0.6125% (0.72 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 20.50 +/- 1.01 0.001% * 0.3166% (0.37 0.02 0.02) = 0.000% HB3 SER 45 - HN ASP- 30 17.34 +/- 0.44 0.002% * 0.1142% (0.13 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 2.31, residual support = 10.9: T HN SER 27 - HN ASP- 30 3.60 +/- 0.11 100.000% *100.0000% (0.64 2.31 10.87) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 401 (0.86, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 1.61, residual support = 2.34: QD1 LEU 68 - HN ASP- 30 5.21 +/- 0.11 82.637% * 92.2803% (0.94 1.62 2.34) = 99.855% kept QD1 LEU 7 - HN ASP- 30 8.55 +/- 0.45 4.459% * 0.9229% (0.76 0.02 0.02) = 0.054% QD2 LEU 37 - HN ASP- 30 10.27 +/- 0.99 1.708% * 1.1837% (0.98 0.02 0.02) = 0.026% HG LEU 71 - HN ASP- 30 7.99 +/- 0.29 6.551% * 0.2390% (0.20 0.02 0.02) = 0.020% QD1 LEU 50 - HN ASP- 30 10.75 +/- 0.31 1.101% * 1.1424% (0.94 0.02 0.02) = 0.016% QD1 ILE 9 - HN ASP- 30 11.21 +/- 0.64 0.895% * 0.8769% (0.72 0.02 0.02) = 0.010% QG2 ILE 79 - HN ASP- 30 10.19 +/- 0.27 1.500% * 0.3727% (0.31 0.02 0.02) = 0.007% QG2 ILE 9 - HN ASP- 30 11.84 +/- 0.32 0.608% * 0.7325% (0.60 0.02 0.02) = 0.006% QG2 VAL 39 - HN ASP- 30 13.22 +/- 0.30 0.315% * 0.6837% (0.56 0.02 0.02) = 0.003% QG1 VAL 84 - HN ASP- 30 15.39 +/- 0.53 0.128% * 0.7812% (0.64 0.02 0.02) = 0.001% QG2 VAL 84 - HN ASP- 30 16.06 +/- 0.38 0.099% * 0.4119% (0.34 0.02 0.02) = 0.001% QG1 VAL 114 - HN ASP- 30 49.44 +/- 7.72 0.000% * 0.3727% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 4.45, residual support = 12.3: HB2 LEU 31 - HN ASP- 30 4.42 +/- 0.23 99.165% * 90.1296% (0.28 4.45 12.32) = 99.993% kept HB ILE 79 - HN ASP- 30 12.20 +/- 0.30 0.242% * 0.9422% (0.64 0.02 0.02) = 0.003% HG3 GLN 49 - HN ASP- 30 14.58 +/- 0.48 0.084% * 1.4532% (0.99 0.02 0.02) = 0.001% HB VAL 38 - HN ASP- 30 12.49 +/- 0.23 0.199% * 0.4049% (0.28 0.02 0.02) = 0.001% HG3 GLU- 60 - HN ASP- 30 13.61 +/- 0.43 0.127% * 0.4495% (0.31 0.02 0.02) = 0.001% QB MET 18 - HN ASP- 30 16.01 +/- 0.30 0.046% * 1.1662% (0.80 0.02 0.02) = 0.001% QB LYS+ 99 - HN ASP- 30 22.54 +/- 4.86 0.028% * 0.9422% (0.64 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 14.37 +/- 0.35 0.089% * 0.2551% (0.17 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 30 23.72 +/- 4.02 0.008% * 1.4056% (0.96 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 30 25.98 +/- 5.00 0.005% * 1.3445% (0.92 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 30 22.36 +/- 0.46 0.006% * 0.4495% (0.31 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 58.85 +/- 9.76 0.000% * 1.0576% (0.72 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 11 chemical-shift based assignments, quality = 0.683, support = 2.6, residual support = 3.65: HB3 LEU 28 - HN ASP- 30 5.47 +/- 0.13 95.177% * 93.2146% (0.68 2.60 3.65) = 99.956% kept HB3 LEU 35 - HN ASP- 30 10.15 +/- 0.17 2.372% * 1.0245% (0.98 0.02 0.02) = 0.027% HG2 LYS+ 20 - HN ASP- 30 12.69 +/- 0.57 0.642% * 0.9066% (0.86 0.02 0.02) = 0.007% HB2 LYS+ 20 - HN ASP- 30 13.37 +/- 0.23 0.456% * 0.7179% (0.68 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 30 14.99 +/- 0.26 0.230% * 0.9284% (0.88 0.02 0.02) = 0.002% HB3 LEU 7 - HN ASP- 30 12.69 +/- 0.48 0.639% * 0.1830% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ASP- 30 16.93 +/- 0.97 0.117% * 0.9648% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN ASP- 30 15.22 +/- 0.44 0.213% * 0.3226% (0.31 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN ASP- 30 16.19 +/- 0.47 0.146% * 0.3565% (0.34 0.02 0.02) = 0.001% QG LYS+ 109 - HN ASP- 30 39.75 +/- 8.95 0.007% * 0.3565% (0.34 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASP- 30 70.06 +/- 8.59 0.000% * 1.0245% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 2.57, residual support = 13.2: HG2 LYS+ 32 - HN ASP- 30 4.37 +/- 0.63 73.824% * 95.6794% (0.92 2.57 13.25) = 99.790% kept QB LYS+ 32 - HN ASP- 30 5.32 +/- 0.25 23.409% * 0.5850% (0.72 0.02 13.25) = 0.193% HB2 LEU 35 - HN ASP- 30 8.45 +/- 0.16 1.304% * 0.4239% (0.52 0.02 0.02) = 0.008% HG LEU 35 - HN ASP- 30 9.05 +/- 0.49 0.966% * 0.4239% (0.52 0.02 0.02) = 0.006% HB2 LEU 50 - HN ASP- 30 12.00 +/- 0.51 0.162% * 0.7897% (0.98 0.02 0.02) = 0.002% HB3 MET 46 - HN ASP- 30 12.03 +/- 0.33 0.153% * 0.2748% (0.34 0.02 0.02) = 0.001% QB GLU- 60 - HN ASP- 30 13.63 +/- 0.32 0.074% * 0.1243% (0.15 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 30 18.30 +/- 0.53 0.013% * 0.5850% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 30 16.92 +/- 0.55 0.020% * 0.2748% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 30 14.99 +/- 0.26 0.042% * 0.1232% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 30 15.82 +/- 0.65 0.031% * 0.1628% (0.20 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 30 25.21 +/- 0.62 0.002% * 0.5534% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.69, residual support = 36.6: HD21 ASN 29 - HN ASP- 30 4.61 +/- 0.23 100.000% *100.0000% (0.72 4.69 36.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.111, support = 0.0197, residual support = 1.79: HN THR 106 - HN TYR 107 4.10 +/- 0.39 99.062% * 3.7625% (0.11 0.02 1.82) = 98.326% kept HN TYR 100 - HN MET 96 11.22 +/- 2.06 0.918% * 6.7829% (0.20 0.02 0.02) = 1.643% T HN TYR 100 - HN TYR 107 21.15 +/- 2.91 0.011% * 6.6902% (0.20 0.02 0.02) = 0.020% HN THR 106 - HN MET 96 26.13 +/- 5.13 0.005% * 3.8146% (0.11 0.02 0.02) = 0.005% HN GLU- 8 - HN MET 96 28.04 +/- 1.82 0.001% * 10.7924% (0.32 0.02 0.02) = 0.003% HN GLU- 8 - HN TYR 107 37.27 +/- 5.39 0.000% * 10.6449% (0.32 0.02 0.02) = 0.001% HN GLY 25 - HN MET 96 34.93 +/- 2.73 0.000% * 10.5787% (0.32 0.02 0.02) = 0.001% HN GLY 25 - HN TYR 107 43.90 +/- 8.03 0.000% * 10.4341% (0.31 0.02 0.02) = 0.000% HN LEU 71 - HN MET 96 31.07 +/- 3.36 0.001% * 1.9585% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - HN TYR 107 38.88 +/- 2.25 0.000% * 8.0096% (0.24 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 107 30.11 +/- 1.32 0.001% * 1.4928% (0.04 0.02 0.02) = 0.000% HN LEU 71 - HN TYR 107 43.44 +/- 8.76 0.000% * 1.9317% (0.06 0.02 0.02) = 0.000% HN THR 2 - HN MET 96 43.58 +/- 2.63 0.000% * 6.7829% (0.20 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 96 59.02 +/- 9.61 0.000% * 8.1206% (0.24 0.02 0.02) = 0.000% HN THR 2 - HN TYR 107 50.77 +/- 7.66 0.000% * 6.6902% (0.20 0.02 0.02) = 0.000% HN ALA 116 - HN MET 96 51.97 +/- 8.75 0.000% * 1.5135% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.196, support = 0.0195, residual support = 0.0195: HA ASP- 105 - HN TYR 107 6.11 +/- 0.56 93.641% * 16.5294% (0.20 0.02 0.02) = 97.636% kept HA TYR 100 - HN MET 96 12.23 +/- 2.38 6.015% * 5.4680% (0.07 0.02 0.02) = 2.075% HA ASP- 112 - HN TYR 107 17.97 +/- 0.83 0.160% * 16.5294% (0.20 0.02 0.02) = 0.167% HA ASP- 105 - HN MET 96 24.42 +/- 4.71 0.061% * 16.7585% (0.20 0.02 0.02) = 0.064% HA TYR 100 - HN TYR 107 20.46 +/- 2.58 0.082% * 5.3932% (0.07 0.02 0.02) = 0.028% HB THR 10 - HN MET 96 23.74 +/- 1.38 0.031% * 11.3591% (0.14 0.02 0.02) = 0.022% HB THR 10 - HN TYR 107 33.82 +/- 6.20 0.008% * 11.2038% (0.14 0.02 0.02) = 0.006% HA ASP- 112 - HN MET 96 41.98 +/- 7.54 0.002% * 16.7585% (0.20 0.02 0.02) = 0.002% Distance limit 4.84 A violated in 19 structures by 1.30 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.2, support = 1.98, residual support = 1.82: O HA THR 106 - HN TYR 107 2.31 +/- 0.18 92.811% * 89.2368% (0.20 1.98 1.82) = 99.927% kept HB THR 106 - HN TYR 107 4.11 +/- 0.54 7.145% * 0.8417% (0.19 0.02 1.82) = 0.073% HB2 SER 45 - HN MET 96 9.65 +/- 1.87 0.044% * 1.3075% (0.29 0.02 0.02) = 0.001% HA1 GLY 40 - HN MET 96 17.64 +/- 1.98 0.001% * 0.3759% (0.08 0.02 0.02) = 0.000% HB2 SER 45 - HN TYR 107 29.24 +/- 5.74 0.000% * 1.2896% (0.29 0.02 0.02) = 0.000% HB THR 106 - HN MET 96 26.86 +/- 5.30 0.000% * 0.8534% (0.19 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 27.29 +/- 4.95 0.000% * 0.9142% (0.20 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 28.52 +/- 5.51 0.000% * 0.3707% (0.08 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 34.60 +/- 3.04 0.000% * 1.5073% (0.33 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 44.53 +/- 8.83 0.000% * 1.4867% (0.33 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 43.31 +/- 2.01 0.000% * 0.9018% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 63.01 +/- 9.65 0.000% * 0.9142% (0.20 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.0897, support = 0.013, residual support = 0.013: QE PHE 91 - HN MET 96 13.70 +/- 1.26 65.281% * 9.8506% (0.14 0.02 0.02) = 65.148% kept HE1 HIS 80 - HN MET 96 20.34 +/- 1.35 6.129% * 20.7843% (0.29 0.02 0.02) = 12.907% HN THR 14 - HN MET 96 19.75 +/- 1.50 7.630% * 8.9927% (0.13 0.02 0.02) = 6.951% HN ASP- 63 - HN MET 96 23.18 +/- 3.75 4.642% * 5.9747% (0.08 0.02 0.02) = 2.810% QE PHE 91 - HN TYR 107 28.71 +/- 6.42 2.821% * 9.7159% (0.14 0.02 0.02) = 2.776% HN THR 14 - HN TYR 107 29.90 +/- 7.42 2.577% * 8.8698% (0.12 0.02 0.02) = 2.316% HE1 HIS 80 - HN TYR 107 32.42 +/- 6.54 0.965% * 20.5002% (0.29 0.02 0.02) = 2.004% QD PHE 16 - HN MET 96 22.31 +/- 1.60 3.770% * 4.7418% (0.07 0.02 0.02) = 1.811% HN ASP- 63 - HN TYR 107 38.63 +/- 9.57 2.806% * 5.8930% (0.08 0.02 0.02) = 1.675% QD PHE 16 - HN TYR 107 27.29 +/- 6.49 3.379% * 4.6770% (0.07 0.02 0.02) = 1.601% Distance limit 5.50 A violated in 20 structures by 8.20 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 4.02, residual support = 11.7: O QB ALA 13 - HN ALA 13 2.15 +/- 0.12 99.969% * 97.3592% (0.96 4.02 11.73) = 100.000% kept QG2 THR 10 - HN ALA 13 8.64 +/- 0.22 0.026% * 0.4877% (0.97 0.02 0.02) = 0.000% HG13 ILE 9 - HN ALA 13 12.82 +/- 0.31 0.002% * 0.2007% (0.40 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 12.94 +/- 0.91 0.002% * 0.1507% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 13 18.29 +/- 0.58 0.000% * 0.4871% (0.97 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 22.98 +/- 0.34 0.000% * 0.2961% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 29.21 +/- 0.43 0.000% * 0.4618% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ALA 13 29.75 +/- 0.48 0.000% * 0.4712% (0.93 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 23.38 +/- 0.48 0.000% * 0.0855% (0.17 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.968, support = 4.85, residual support = 22.1: HN THR 14 - HN ALA 13 2.74 +/- 0.35 97.427% * 99.5613% (0.97 4.85 22.07) = 99.998% kept HE1 HIS 80 - HN ALA 13 5.28 +/- 0.24 2.553% * 0.0633% (0.15 0.02 2.41) = 0.002% HN THR 41 - HN ALA 13 12.46 +/- 0.82 0.013% * 0.2488% (0.59 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 14.08 +/- 0.54 0.007% * 0.1266% (0.30 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.966, support = 4.06, residual support = 8.2: HA THR 11 - HN ALA 13 4.44 +/- 0.22 99.211% * 99.3515% (0.97 4.06 8.20) = 99.997% kept HA MET 46 - HN ALA 13 10.09 +/- 0.47 0.747% * 0.4098% (0.81 0.02 0.02) = 0.003% HA PHE 51 - HN ALA 13 16.38 +/- 0.47 0.042% * 0.2388% (0.47 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.949, support = 6.0, residual support = 32.8: HB2 ASN 12 - HN ALA 13 3.66 +/- 0.29 97.949% * 99.1642% (0.95 6.00 32.77) = 99.994% kept HB2 PHE 91 - HN ALA 13 7.86 +/- 1.31 1.923% * 0.2925% (0.84 0.02 0.02) = 0.006% HD2 ARG+ 47 - HN ALA 13 11.46 +/- 0.90 0.124% * 0.2817% (0.81 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN ALA 13 21.26 +/- 0.60 0.003% * 0.1774% (0.51 0.02 0.02) = 0.000% HB2 TYR 107 - HN ALA 13 29.29 +/- 7.19 0.002% * 0.0841% (0.24 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 2.41: HA HIS 80 - HN ALA 13 8.73 +/- 0.27 100.000% *100.0000% (0.33 0.02 2.41) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.23 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 2.72, residual support = 8.19: QG2 THR 11 - HN ALA 13 3.23 +/- 0.63 89.742% * 94.5875% (0.66 2.72 8.20) = 99.908% kept QG2 THR 14 - HN ALA 13 5.35 +/- 0.45 9.864% * 0.7736% (0.74 0.02 22.07) = 0.090% QG2 THR 10 - HN ALA 13 8.64 +/- 0.22 0.334% * 0.3199% (0.31 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ALA 13 12.61 +/- 0.75 0.038% * 0.6548% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 15.52 +/- 0.45 0.010% * 0.8106% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 16.77 +/- 0.36 0.006% * 0.9344% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ALA 13 18.48 +/- 0.78 0.004% * 0.4538% (0.43 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 22.69 +/- 0.64 0.001% * 0.6548% (0.63 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 26.16 +/- 1.32 0.000% * 0.8106% (0.78 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 6.05, residual support = 32.8: HB3 ASN 12 - HN ALA 13 3.66 +/- 0.42 100.000% *100.0000% (0.93 6.05 32.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 420 (2.92, 8.07, 121.86 ppm): 26 chemical-shift based assignments, quality = 0.192, support = 3.43, residual support = 20.2: O HB2 ASP- 30 - HN ASP- 30 2.12 +/- 0.11 98.305% * 86.0530% (0.19 3.43 20.16) = 99.997% kept HE2 LYS+ 33 - HN ASP- 30 6.41 +/- 1.28 0.301% * 0.2580% (0.10 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 30 4.77 +/- 0.55 1.059% * 0.0717% (0.03 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN ASP- 30 6.12 +/- 0.79 0.246% * 0.1989% (0.08 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 30 7.41 +/- 0.60 0.066% * 0.2580% (0.10 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 30 9.17 +/- 0.78 0.018% * 0.5014% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 30 11.16 +/- 0.56 0.005% * 0.5014% (0.19 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.90 +/- 0.70 0.000% * 0.3849% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 30 18.39 +/- 1.15 0.000% * 0.2580% (0.10 0.02 0.02) = 0.000% HB3 TYR 107 - HN VAL 114 21.93 +/- 1.57 0.000% * 0.3505% (0.13 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 19.06 +/- 0.65 0.000% * 0.1474% (0.06 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.57 +/- 0.53 0.000% * 0.5253% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 23.83 +/- 0.57 0.000% * 0.2179% (0.08 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 39.32 +/- 8.88 0.000% * 0.1322% (0.05 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 51.60 +/- 8.15 0.000% * 1.3931% (0.53 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 60.26 +/-10.98 0.000% * 1.3296% (0.51 0.02 0.02) = 0.000% HB2 ASP- 30 - HN VAL 114 59.00 +/- 9.57 0.000% * 1.3296% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN VAL 114 54.20 +/- 9.43 0.000% * 0.6842% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN VAL 114 54.47 +/- 9.39 0.000% * 0.6842% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN VAL 114 54.76 +/- 9.55 0.000% * 0.5275% (0.20 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 65.11 +/-10.81 0.000% * 1.3296% (0.51 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN VAL 114 66.51 +/- 7.77 0.000% * 1.0206% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 63.81 +/- 9.16 0.000% * 0.6842% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - HN VAL 114 62.69 +/- 8.11 0.000% * 0.5778% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 59.68 +/- 7.69 0.000% * 0.3908% (0.15 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 59.36 +/- 8.55 0.000% * 0.1902% (0.07 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 2.31, residual support = 10.9: HB3 SER 27 - HN ASP- 30 2.75 +/- 0.29 99.783% * 82.1012% (0.12 2.31 10.87) = 99.997% kept HD3 PRO 23 - HN ASP- 30 7.99 +/- 0.33 0.191% * 1.1484% (0.20 0.02 0.02) = 0.003% HA GLU- 36 - HN ASP- 30 11.71 +/- 0.14 0.019% * 0.4397% (0.08 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASP- 30 19.30 +/- 0.37 0.001% * 1.1307% (0.20 0.02 0.02) = 0.000% HA VAL 38 - HN ASP- 30 14.62 +/- 0.20 0.005% * 0.1586% (0.03 0.02 0.02) = 0.000% QA GLY 86 - HN ASP- 30 20.50 +/- 1.01 0.001% * 1.1083% (0.19 0.02 0.02) = 0.000% QA GLY 87 - HN ASP- 30 22.30 +/- 0.81 0.000% * 0.3996% (0.07 0.02 0.02) = 0.000% QA GLY 86 - HN VAL 114 41.48 +/- 5.46 0.000% * 2.9390% (0.51 0.02 0.02) = 0.000% QA GLY 87 - HN VAL 114 42.01 +/- 6.82 0.000% * 1.0598% (0.18 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 114 60.16 +/-10.48 0.000% * 1.8844% (0.33 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 114 60.40 +/- 8.18 0.000% * 3.0454% (0.53 0.02 0.02) = 0.000% HA GLU- 36 - HN VAL 114 51.42 +/- 6.30 0.000% * 1.1661% (0.20 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 114 63.11 +/- 6.94 0.000% * 2.9984% (0.52 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 114 51.13 +/- 6.18 0.000% * 0.4205% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.87, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.36, support = 0.731, residual support = 1.69: QG1 VAL 114 - HN VAL 114 2.81 +/- 0.41 96.202% * 50.7643% (0.37 0.75 1.73) = 97.524% kept QD1 LEU 68 - HN ASP- 30 5.21 +/- 0.11 3.399% * 36.4109% (0.12 1.62 2.34) = 2.472% QD1 LEU 7 - HN ASP- 30 8.55 +/- 0.45 0.201% * 0.7415% (0.20 0.02 0.02) = 0.003% QD2 LEU 37 - HN ASP- 30 10.27 +/- 0.99 0.067% * 0.5105% (0.14 0.02 0.02) = 0.001% QD1 LEU 50 - HN ASP- 30 10.75 +/- 0.31 0.040% * 0.7030% (0.19 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 30 11.21 +/- 0.64 0.029% * 0.2535% (0.07 0.02 0.02) = 0.000% QG2 VAL 38 - HN ASP- 30 12.05 +/- 0.25 0.021% * 0.2789% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 30 11.84 +/- 0.32 0.024% * 0.1853% (0.05 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 30 13.22 +/- 0.30 0.012% * 0.1655% (0.05 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 30 15.39 +/- 0.53 0.005% * 0.2066% (0.06 0.02 0.02) = 0.000% QD2 LEU 37 - HN VAL 114 43.27 +/- 6.54 0.000% * 1.3537% (0.37 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 114 49.29 +/- 5.86 0.000% * 1.9664% (0.54 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 114 50.61 +/- 6.09 0.000% * 1.8642% (0.51 0.02 0.02) = 0.000% QD1 LEU 68 - HN VAL 114 50.00 +/- 6.80 0.000% * 1.1953% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HN VAL 114 42.11 +/- 6.18 0.000% * 0.5479% (0.15 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 114 43.18 +/- 4.70 0.000% * 0.7396% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HN VAL 114 41.35 +/- 4.44 0.000% * 0.4388% (0.12 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 30 49.44 +/- 7.72 0.000% * 0.5105% (0.14 0.02 0.02) = 0.000% QD1 ILE 9 - HN VAL 114 45.69 +/- 4.90 0.000% * 0.6722% (0.18 0.02 0.02) = 0.000% QG2 ILE 9 - HN VAL 114 44.12 +/- 4.82 0.000% * 0.4914% (0.13 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.705, support = 2.61, residual support = 8.5: O HA GLU- 101 - HN MET 102 2.30 +/- 0.07 99.955% * 96.1052% (0.71 2.61 8.50) = 100.000% kept HA LYS+ 99 - HN MET 102 8.75 +/- 0.58 0.035% * 0.2275% (0.22 0.02 0.02) = 0.000% HB THR 85 - HN MET 102 16.27 +/- 3.64 0.005% * 0.4769% (0.46 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 19.98 +/- 5.05 0.004% * 0.5903% (0.57 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 102 20.72 +/- 5.52 0.001% * 0.2275% (0.22 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 32.57 +/- 5.83 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 34.34 +/- 5.32 0.000% * 0.3031% (0.29 0.02 0.02) = 0.000% HA GLU- 3 - HN MET 102 39.10 +/- 4.93 0.000% * 0.6612% (0.63 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 43.35 +/- 4.86 0.000% * 0.5903% (0.57 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 43.55 +/- 4.83 0.000% * 0.2275% (0.22 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 9 chemical-shift based assignments, quality = 0.196, support = 2.09, residual support = 3.4: O HA MET 102 - HN MET 102 2.77 +/- 0.21 95.938% * 85.3500% (0.20 2.09 3.41) = 99.884% kept HA SER 103 - HN MET 102 4.90 +/- 0.42 4.054% * 2.3512% (0.57 0.02 0.38) = 0.116% HB THR 42 - HN MET 102 17.75 +/- 4.55 0.006% * 1.5449% (0.37 0.02 0.02) = 0.000% HA TYR 107 - HN MET 102 17.58 +/- 1.51 0.002% * 2.4527% (0.59 0.02 0.02) = 0.000% HA ASP- 30 - HN MET 102 27.06 +/- 5.95 0.000% * 2.5471% (0.61 0.02 0.02) = 0.000% HA TYR 77 - HN MET 102 33.75 +/- 3.11 0.000% * 2.3512% (0.57 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 35.02 +/- 3.75 0.000% * 2.0170% (0.49 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 102 32.13 +/- 4.14 0.000% * 0.7322% (0.18 0.02 0.02) = 0.000% HA GLN 56 - HN MET 102 34.16 +/- 3.27 0.000% * 0.6537% (0.16 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.537, support = 6.65, residual support = 77.8: O HA LYS+ 21 - HN TYR 22 2.18 +/- 0.00 99.259% * 99.8576% (0.54 6.65 77.83) = 99.999% kept HA TYR 5 - HN TYR 22 4.95 +/- 0.10 0.741% * 0.1424% (0.25 0.02 19.76) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.65, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.412, support = 1.72, residual support = 13.5: QD1 LEU 31 - HN TYR 22 4.43 +/- 0.06 89.635% * 98.0478% (0.41 1.72 13.53) = 99.929% kept QB ALA 24 - HN TYR 22 6.38 +/- 0.16 10.191% * 0.5896% (0.21 0.02 0.02) = 0.068% QD1 ILE 48 - HN TYR 22 12.83 +/- 0.88 0.174% * 1.3626% (0.49 0.02 0.02) = 0.003% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 429 (1.30, 8.54, 121.66 ppm): 11 chemical-shift based assignments, quality = 0.412, support = 6.38, residual support = 77.8: QG LYS+ 21 - HN TYR 22 3.14 +/- 0.34 86.925% * 97.6644% (0.41 6.38 77.83) = 99.944% kept HB3 LYS+ 21 - HN TYR 22 4.43 +/- 0.15 12.167% * 0.3778% (0.51 0.02 77.83) = 0.054% HG2 LYS+ 20 - HN TYR 22 7.54 +/- 0.22 0.526% * 0.1437% (0.19 0.02 47.13) = 0.001% HB3 LEU 31 - HN TYR 22 8.57 +/- 0.42 0.255% * 0.2385% (0.32 0.02 13.53) = 0.001% QG2 THR 10 - HN TYR 22 10.88 +/- 0.28 0.056% * 0.3454% (0.47 0.02 0.02) = 0.000% HG13 ILE 79 - HN TYR 22 11.05 +/- 0.52 0.054% * 0.1050% (0.14 0.02 0.02) = 0.000% HG12 ILE 48 - HN TYR 22 15.30 +/- 1.06 0.009% * 0.4129% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN TYR 22 15.28 +/- 0.94 0.008% * 0.1171% (0.16 0.02 0.02) = 0.000% QG LYS+ 92 - HN TYR 22 27.05 +/- 1.62 0.000% * 0.4066% (0.55 0.02 0.02) = 0.000% QG LYS+ 99 - HN TYR 22 26.55 +/- 3.63 0.000% * 0.1050% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN TYR 22 56.08 +/- 5.99 0.000% * 0.0834% (0.11 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 7.61, residual support = 178.2: O HB3 TYR 22 - HN TYR 22 2.93 +/- 0.55 99.905% * 99.0790% (0.49 7.61 178.22) = 100.000% kept HG2 GLU- 19 - HN TYR 22 10.33 +/- 0.38 0.084% * 0.1700% (0.32 0.02 0.02) = 0.000% HB2 GLN 49 - HN TYR 22 15.99 +/- 0.32 0.006% * 0.2943% (0.56 0.02 0.02) = 0.000% HG2 MET 46 - HN TYR 22 17.18 +/- 0.42 0.004% * 0.1127% (0.21 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 23.62 +/- 0.99 0.001% * 0.2772% (0.52 0.02 0.02) = 0.000% QG GLU- 94 - HN TYR 22 28.98 +/- 2.37 0.000% * 0.0668% (0.13 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 7.16, residual support = 19.8: T HN TYR 5 - HN TYR 22 3.37 +/- 0.22 99.961% * 99.6140% (0.37 7.16 19.76) = 100.000% kept HN MET 18 - HN TYR 22 12.73 +/- 0.32 0.039% * 0.3860% (0.51 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 8.19, residual support = 178.2: QD TYR 22 - HN TYR 22 3.59 +/- 0.10 99.725% * 99.6179% (0.57 8.20 178.22) = 99.999% kept QD TYR 77 - HN TYR 22 9.62 +/- 0.21 0.274% * 0.2346% (0.55 0.02 0.02) = 0.001% HD22 ASN 88 - HN TYR 22 23.16 +/- 0.59 0.001% * 0.1475% (0.34 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.75, residual support = 178.2: O HB2 TYR 22 - HN TYR 22 3.28 +/- 0.56 100.000% *100.0000% (0.52 7.75 178.22) = 100.000% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.68, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.126, support = 3.84, residual support = 6.39: HB VAL 4 - HN TYR 22 5.04 +/- 0.32 66.431% * 94.3127% (0.13 3.85 6.40) = 99.786% kept HG LEU 7 - HN TYR 22 5.89 +/- 1.08 32.928% * 0.3851% (0.10 0.02 40.90) = 0.202% QG2 THR 10 - HN TYR 22 10.88 +/- 0.28 0.573% * 1.0851% (0.28 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN TYR 22 15.80 +/- 0.26 0.061% * 2.1152% (0.55 0.02 0.02) = 0.002% QD LYS+ 99 - HN TYR 22 26.70 +/- 3.62 0.004% * 0.6787% (0.18 0.02 0.02) = 0.000% QB LYS+ 92 - HN TYR 22 27.44 +/- 1.13 0.002% * 0.3851% (0.10 0.02 0.02) = 0.000% QD LYS+ 109 - HN TYR 22 40.47 +/- 6.21 0.000% * 0.5483% (0.14 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 22 65.30 +/- 6.43 0.000% * 0.4896% (0.13 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 5 structures by 0.06 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.509, support = 5.11, residual support = 40.9: QD1 LEU 7 - HN TYR 22 3.67 +/- 0.61 85.201% * 97.5706% (0.51 5.11 40.90) = 99.945% kept QD1 LEU 68 - HN TYR 22 5.40 +/- 0.22 10.318% * 0.3554% (0.47 0.02 0.02) = 0.044% QD1 ILE 9 - HN TYR 22 7.41 +/- 0.61 1.728% * 0.2409% (0.32 0.02 1.50) = 0.005% QD1 LEU 50 - HN TYR 22 8.89 +/- 0.62 0.572% * 0.4246% (0.57 0.02 0.02) = 0.003% QG2 ILE 79 - HN TYR 22 7.53 +/- 0.38 1.559% * 0.0842% (0.11 0.02 0.02) = 0.002% QG2 ILE 9 - HN TYR 22 9.80 +/- 0.26 0.300% * 0.1908% (0.25 0.02 1.50) = 0.001% QD2 LEU 37 - HN TYR 22 12.10 +/- 1.25 0.103% * 0.3816% (0.51 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 22 10.67 +/- 0.33 0.185% * 0.0842% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HN TYR 22 14.97 +/- 0.36 0.024% * 0.1749% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HN TYR 22 18.92 +/- 0.98 0.007% * 0.2071% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN TYR 22 20.03 +/- 0.50 0.004% * 0.0947% (0.13 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 22 51.24 +/- 5.71 0.000% * 0.1908% (0.25 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 8.2, residual support = 8.2: HA ASP- 6 - HN TYR 22 3.15 +/- 0.16 99.709% * 99.4646% (0.49 8.20 8.20) = 99.999% kept HA GLU- 19 - HN TYR 22 8.44 +/- 0.10 0.280% * 0.2582% (0.52 0.02 0.02) = 0.001% HA ILE 48 - HN TYR 22 14.37 +/- 0.28 0.012% * 0.2772% (0.56 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 9.13, residual support = 178.2: O HA TYR 22 - HN TYR 22 2.93 +/- 0.01 99.994% * 99.8887% (0.34 9.13 178.22) = 100.000% kept HA ALA 81 - HN TYR 22 14.93 +/- 0.26 0.006% * 0.1113% (0.18 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.492, support = 6.17, residual support = 77.8: HB2 LYS+ 21 - HN TYR 22 4.20 +/- 0.18 97.906% * 98.4491% (0.49 6.17 77.83) = 99.995% kept HG12 ILE 9 - HN TYR 22 9.07 +/- 0.24 1.025% * 0.2380% (0.37 0.02 1.50) = 0.003% QG2 THR 10 - HN TYR 22 10.88 +/- 0.28 0.344% * 0.3558% (0.55 0.02 0.02) = 0.001% HG12 ILE 79 - HN TYR 22 10.37 +/- 0.70 0.507% * 0.1255% (0.19 0.02 0.02) = 0.001% QG LYS+ 33 - HN TYR 22 13.41 +/- 0.25 0.095% * 0.3396% (0.52 0.02 0.02) = 0.000% QD LYS+ 32 - HN TYR 22 13.97 +/- 0.30 0.074% * 0.0819% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN TYR 22 18.85 +/- 0.38 0.012% * 0.3073% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 22 15.80 +/- 0.26 0.036% * 0.1029% (0.16 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.426, support = 1.19, residual support = 5.86: O HA LYS+ 99 - HN TYR 100 2.53 +/- 0.38 96.171% * 81.9095% (0.43 1.19 5.86) = 99.983% kept HA GLU- 101 - HN TYR 100 5.01 +/- 0.50 3.796% * 0.3452% (0.11 0.02 16.71) = 0.017% HB THR 85 - HN TYR 100 12.05 +/- 2.33 0.016% * 1.1086% (0.34 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 100 17.20 +/- 3.54 0.004% * 1.3814% (0.43 0.02 0.02) = 0.000% HA THR 85 - HN TYR 100 12.57 +/- 2.35 0.010% * 0.5196% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 107 22.77 +/- 3.54 0.001% * 1.4239% (0.44 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 18.10 +/- 1.67 0.001% * 0.3558% (0.11 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 107 30.71 +/- 8.58 0.000% * 1.4239% (0.44 0.02 0.02) = 0.000% HB THR 85 - HN TYR 107 28.45 +/- 5.37 0.000% * 1.1427% (0.35 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 28.76 +/- 5.73 0.000% * 0.5356% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 31.02 +/- 1.59 0.000% * 0.9232% (0.28 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 100 33.49 +/- 3.09 0.000% * 0.8957% (0.28 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 37.39 +/- 4.58 0.000% * 0.7284% (0.22 0.02 0.02) = 0.000% HB THR 2 - HN TYR 100 42.03 +/- 4.43 0.000% * 1.3814% (0.43 0.02 0.02) = 0.000% HA THR 2 - HN TYR 100 40.70 +/- 4.45 0.000% * 0.9510% (0.29 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 107 41.83 +/- 5.54 0.000% * 0.9232% (0.28 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 46.59 +/- 7.53 0.000% * 0.7508% (0.23 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 50.37 +/- 7.22 0.000% * 1.4239% (0.44 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 49.06 +/- 7.15 0.000% * 0.9803% (0.30 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 47.36 +/- 6.02 0.000% * 0.8957% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 4.37, residual support = 51.7: O HB3 TYR 100 - HN TYR 100 2.43 +/- 0.49 99.986% * 98.2398% (0.38 4.37 51.74) = 100.000% kept HB2 ASP- 83 - HN TYR 100 12.88 +/- 2.28 0.009% * 0.4738% (0.40 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 100 20.74 +/- 5.31 0.004% * 0.0877% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HN TYR 107 20.49 +/- 2.47 0.001% * 0.4630% (0.39 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 107 28.14 +/- 4.89 0.000% * 0.4884% (0.42 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 107 34.46 +/- 8.70 0.000% * 0.0904% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 34.84 +/- 2.52 0.000% * 0.0773% (0.07 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 43.17 +/- 6.91 0.000% * 0.0797% (0.07 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) Peak 444 (2.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.328, support = 4.12, residual support = 11.5: QG GLU- 89 - HN GLU- 89 2.33 +/- 0.47 99.863% * 93.9331% (0.33 4.12 11.49) = 100.000% kept QG GLU- 89 - HN ASP- 15 9.12 +/- 1.21 0.097% * 0.1634% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN GLU- 89 14.01 +/- 3.78 0.025% * 0.4560% (0.33 0.02 0.02) = 0.000% QG GLU- 101 - HN GLU- 89 17.10 +/- 5.11 0.004% * 0.4683% (0.34 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 15 14.44 +/- 0.65 0.004% * 0.1690% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 15 21.14 +/- 5.72 0.001% * 0.1678% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 89 18.19 +/- 1.01 0.001% * 0.3057% (0.22 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 89 18.14 +/- 1.28 0.001% * 0.1943% (0.14 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 89 19.37 +/- 0.93 0.001% * 0.1943% (0.14 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 15 20.93 +/- 3.48 0.001% * 0.1634% (0.12 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 15 18.17 +/- 0.58 0.001% * 0.1096% (0.08 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 89 24.52 +/- 0.87 0.000% * 0.4715% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 15 17.89 +/- 0.29 0.001% * 0.0696% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 15 18.94 +/- 0.51 0.001% * 0.0696% (0.05 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 89 26.73 +/- 2.01 0.000% * 0.4560% (0.33 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 15 23.12 +/- 1.57 0.000% * 0.1634% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 89 27.27 +/- 1.36 0.000% * 0.4715% (0.34 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 15 23.54 +/- 0.55 0.000% * 0.1690% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 15 24.70 +/- 0.45 0.000% * 0.1634% (0.12 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 89 29.16 +/- 1.07 0.000% * 0.4560% (0.33 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 15 30.46 +/- 0.80 0.000% * 0.1563% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 15 30.85 +/- 1.11 0.000% * 0.1563% (0.11 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 89 36.37 +/- 1.21 0.000% * 0.4362% (0.31 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 89 36.60 +/- 1.80 0.000% * 0.4362% (0.31 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.0672, support = 2.49, residual support = 11.5: O QB GLU- 89 - HN GLU- 89 2.83 +/- 0.20 99.549% * 72.8820% (0.07 2.49 11.49) = 99.991% kept HB VAL 82 - HN GLU- 89 8.95 +/- 0.97 0.140% * 2.7930% (0.32 0.02 0.02) = 0.005% HG3 PRO 17 - HN ASP- 15 8.49 +/- 0.22 0.149% * 1.0212% (0.12 0.02 0.02) = 0.002% HB VAL 82 - HN ASP- 15 9.96 +/- 0.47 0.060% * 1.0010% (0.12 0.02 0.02) = 0.001% QB GLU- 98 - HN GLU- 89 13.79 +/- 3.16 0.027% * 1.1081% (0.13 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 15 10.77 +/- 1.40 0.047% * 0.2094% (0.02 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 89 17.19 +/- 1.55 0.003% * 2.1440% (0.25 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 89 18.33 +/- 0.85 0.002% * 2.7930% (0.32 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 89 14.77 +/- 0.68 0.006% * 0.7362% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 89 20.00 +/- 0.78 0.001% * 2.8494% (0.33 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 15 13.80 +/- 1.01 0.009% * 0.2639% (0.03 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 15 18.04 +/- 0.34 0.002% * 1.0010% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 89 24.34 +/- 1.54 0.000% * 2.7930% (0.32 0.02 0.02) = 0.000% HB2 LEU 50 - HN GLU- 89 21.53 +/- 1.26 0.001% * 1.2138% (0.14 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 15 19.85 +/- 0.41 0.001% * 0.7684% (0.09 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 15 18.89 +/- 0.56 0.001% * 0.4350% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 89 22.75 +/- 1.10 0.000% * 0.9113% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 15 22.98 +/- 0.63 0.000% * 1.0010% (0.12 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 15 20.81 +/- 2.88 0.001% * 0.3971% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 89 22.89 +/- 1.51 0.000% * 0.4394% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 15 22.21 +/- 0.48 0.000% * 0.3266% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 89 32.50 +/- 1.20 0.000% * 2.0281% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 15 21.56 +/- 0.61 0.001% * 0.1575% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 28.36 +/- 0.41 0.000% * 0.7269% (0.08 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 9.48: O HA ASN 88 - HN GLU- 89 2.26 +/- 0.01 99.976% * 97.4309% (0.33 3.20 9.48) = 100.000% kept HA MET 18 - HN ASP- 15 9.54 +/- 0.52 0.019% * 0.1279% (0.07 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 15 12.40 +/- 0.85 0.004% * 0.2180% (0.12 0.02 0.02) = 0.000% HA MET 18 - HN GLU- 89 19.62 +/- 0.74 0.000% * 0.3568% (0.19 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 25.79 +/- 1.42 0.000% * 0.5652% (0.30 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 24.79 +/- 1.30 0.000% * 0.2825% (0.15 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 21.09 +/- 0.61 0.000% * 0.1013% (0.05 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 29.06 +/- 1.09 0.000% * 0.5264% (0.28 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 26.88 +/- 0.40 0.000% * 0.1886% (0.10 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 27.45 +/- 0.32 0.000% * 0.2025% (0.11 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0799, support = 0.0131, residual support = 0.0131: HG2 PRO 17 - HN ASP- 15 8.85 +/- 0.21 49.891% * 4.8480% (0.12 0.02 0.02) = 65.602% kept HB ILE 9 - HN ASP- 15 9.87 +/- 0.29 25.867% * 1.6537% (0.04 0.02 0.02) = 11.602% QG MET 102 - HN GLU- 89 17.68 +/- 5.70 4.975% * 6.0646% (0.15 0.02 0.02) = 8.184% HG3 MET 46 - HN GLU- 89 12.95 +/- 0.76 5.360% * 2.3690% (0.06 0.02 0.02) = 3.444% HB2 MET 46 - HN GLU- 89 14.77 +/- 0.91 2.472% * 3.0116% (0.08 0.02 0.02) = 2.019% HB2 GLU- 19 - HN ASP- 15 14.98 +/- 0.44 2.124% * 2.9404% (0.07 0.02 0.02) = 1.694% HB3 GLU- 36 - HN GLU- 89 17.77 +/- 0.79 0.785% * 6.5843% (0.17 0.02 0.02) = 1.402% HB ILE 9 - HN GLU- 89 17.09 +/- 0.68 0.978% * 4.6142% (0.12 0.02 0.02) = 1.223% HG2 PRO 17 - HN GLU- 89 20.48 +/- 0.76 0.329% * 13.5270% (0.34 0.02 0.02) = 1.208% QG MET 102 - HN ASP- 15 20.37 +/- 6.26 1.702% * 2.1735% (0.05 0.02 0.02) = 1.003% HG3 MET 46 - HN ASP- 15 14.49 +/- 0.32 2.579% * 0.8490% (0.02 0.02 0.02) = 0.594% HB3 GLU- 36 - HN ASP- 15 17.94 +/- 0.38 0.716% * 2.3598% (0.06 0.02 0.02) = 0.458% HB2 MET 46 - HN ASP- 15 16.94 +/- 0.38 1.013% * 1.0793% (0.03 0.02 0.02) = 0.297% HB2 LYS+ 33 - HN GLU- 89 24.63 +/- 0.80 0.108% * 9.8227% (0.25 0.02 0.02) = 0.289% HB2 GLU- 19 - HN GLU- 89 24.51 +/- 0.72 0.111% * 8.2046% (0.21 0.02 0.02) = 0.247% HB2 LYS+ 33 - HN ASP- 15 22.90 +/- 0.47 0.166% * 3.5203% (0.09 0.02 0.02) = 0.159% HB3 MET 26 - HN GLU- 89 28.35 +/- 1.05 0.047% * 9.8227% (0.25 0.02 0.02) = 0.125% HB3 LYS+ 34 - HN ASP- 15 19.70 +/- 0.44 0.409% * 1.0793% (0.03 0.02 0.02) = 0.120% HB3 LYS+ 34 - HN GLU- 89 23.58 +/- 0.80 0.141% * 3.0116% (0.08 0.02 0.02) = 0.115% HB3 MET 26 - HN ASP- 15 24.21 +/- 0.51 0.119% * 3.5203% (0.09 0.02 0.02) = 0.114% HG3 PRO 23 - HN GLU- 89 30.81 +/- 0.91 0.028% * 6.5843% (0.17 0.02 0.02) = 0.050% HG3 PRO 23 - HN ASP- 15 25.93 +/- 0.36 0.078% * 2.3598% (0.06 0.02 0.02) = 0.050% Distance limit 5.12 A violated in 20 structures by 3.73 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.19, residual support = 9.48: QB ASN 88 - HN GLU- 89 3.45 +/- 0.21 99.809% * 98.8962% (0.34 4.19 9.48) = 100.000% kept QB ASN 88 - HN ASP- 15 10.46 +/- 1.86 0.180% * 0.1690% (0.12 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 15 18.63 +/- 0.45 0.004% * 0.1702% (0.12 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLU- 89 20.09 +/- 0.73 0.003% * 0.2133% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 15 19.13 +/- 0.51 0.004% * 0.0765% (0.05 0.02 0.02) = 0.000% HB2 ASP- 6 - HN GLU- 89 26.87 +/- 0.76 0.000% * 0.4748% (0.34 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.259, support = 0.932, residual support = 0.898: QA GLY 87 - HN GLU- 89 5.14 +/- 0.09 87.798% * 87.6388% (0.26 0.94 0.90) = 99.655% kept QA GLY 86 - HN GLU- 89 7.23 +/- 0.25 11.484% * 2.2641% (0.31 0.02 0.02) = 0.337% QA GLY 86 - HN ASP- 15 13.86 +/- 0.76 0.249% * 0.8114% (0.11 0.02 0.02) = 0.003% HA GLU- 36 - HN GLU- 89 16.61 +/- 0.73 0.081% * 1.9639% (0.27 0.02 0.02) = 0.002% QA GLY 87 - HN ASP- 15 14.06 +/- 0.50 0.214% * 0.6718% (0.09 0.02 0.02) = 0.002% HA GLU- 36 - HN ASP- 15 15.80 +/- 0.45 0.106% * 0.7039% (0.10 0.02 0.02) = 0.001% HA2 GLY 76 - HN ASP- 15 19.78 +/- 0.48 0.027% * 0.5331% (0.07 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLU- 89 27.40 +/- 0.93 0.004% * 1.4876% (0.21 0.02 0.02) = 0.000% HA LEU 28 - HN GLU- 89 24.79 +/- 1.10 0.007% * 0.7570% (0.10 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASP- 15 23.66 +/- 0.37 0.009% * 0.5686% (0.08 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLU- 89 28.86 +/- 0.92 0.003% * 1.5866% (0.22 0.02 0.02) = 0.000% HA LEU 28 - HN ASP- 15 22.97 +/- 0.41 0.011% * 0.2713% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HN GLU- 89 29.26 +/- 1.07 0.003% * 0.5460% (0.08 0.02 0.02) = 0.000% HB3 SER 27 - HN ASP- 15 27.36 +/- 0.40 0.004% * 0.1957% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.226, support = 3.63, residual support = 11.1: O HA GLU- 89 - HN GLU- 89 2.54 +/- 0.27 89.366% * 73.5345% (0.23 3.76 11.49) = 96.724% kept HB THR 14 - HN ASP- 15 3.91 +/- 0.45 9.979% * 22.2923% (0.07 3.60 13.34) = 3.274% HA VAL 84 - HN GLU- 89 7.58 +/- 0.99 0.316% * 0.2342% (0.14 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLU- 89 6.97 +/- 1.07 0.260% * 0.0879% (0.05 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 89 10.19 +/- 0.85 0.038% * 0.5110% (0.30 0.02 0.02) = 0.000% HB THR 14 - HN GLU- 89 10.85 +/- 0.90 0.020% * 0.3456% (0.21 0.02 0.02) = 0.000% HA GLU- 98 - HN GLU- 89 15.30 +/- 3.56 0.006% * 0.2773% (0.17 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 13.58 +/- 1.22 0.004% * 0.1403% (0.08 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 15.55 +/- 3.78 0.004% * 0.0879% (0.05 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 14.86 +/- 0.47 0.003% * 0.0839% (0.05 0.02 0.02) = 0.000% HA LEU 37 - HN GLU- 89 20.03 +/- 0.78 0.000% * 0.3914% (0.23 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 18.49 +/- 0.47 0.001% * 0.1831% (0.11 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 18.30 +/- 0.64 0.001% * 0.1403% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 18.51 +/- 0.46 0.001% * 0.1321% (0.08 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 26.45 +/- 0.88 0.000% * 0.3686% (0.22 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 18.04 +/- 1.33 0.001% * 0.0315% (0.02 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 23.09 +/- 3.38 0.000% * 0.0994% (0.06 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 22.07 +/- 3.96 0.000% * 0.0315% (0.02 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 30.97 +/- 0.46 0.000% * 0.1239% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 37.86 +/- 0.85 0.000% * 0.3456% (0.21 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 32.35 +/- 1.07 0.000% * 0.0315% (0.02 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 38.87 +/- 1.24 0.000% * 0.0879% (0.05 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 59.56 +/- 8.50 0.000% * 0.3226% (0.19 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 63.02 +/- 8.14 0.000% * 0.1156% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 5.67, residual support = 78.9: O QB TYR 77 - HN TYR 77 1.92 +/- 0.03 99.796% * 99.2255% (0.92 5.67 78.90) = 99.999% kept HA ARG+ 74 - HN TYR 77 5.74 +/- 0.20 0.145% * 0.3035% (0.80 0.02 38.45) = 0.000% HD2 ARG+ 74 - HN TYR 77 7.00 +/- 0.90 0.057% * 0.3288% (0.87 0.02 38.45) = 0.000% HB2 HIS 80 - HN TYR 77 12.71 +/- 0.16 0.001% * 0.1423% (0.37 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.37, residual support = 36.2: T HN GLY 76 - HN TYR 77 2.31 +/- 0.11 97.627% * 99.4203% (1.00 6.37 36.20) = 99.992% kept T HN ASP- 6 - HN TYR 77 4.31 +/- 0.21 2.359% * 0.3092% (0.99 0.02 3.65) = 0.008% HN HIS 80 - HN TYR 77 10.24 +/- 0.13 0.013% * 0.2706% (0.87 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 5.29, residual support = 78.9: O HA TYR 77 - HN TYR 77 2.87 +/- 0.03 99.998% * 98.9973% (0.89 5.29 78.90) = 100.000% kept HA ASP- 30 - HN TYR 77 17.54 +/- 0.34 0.002% * 0.3487% (0.83 0.02 0.02) = 0.000% HA ASP- 44 - HN TYR 77 23.90 +/- 0.40 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% HA MET 102 - HN TYR 77 34.41 +/- 3.51 0.000% * 0.3744% (0.89 0.02 0.02) = 0.000% HA SER 103 - HN TYR 77 35.67 +/- 3.69 0.000% * 0.0826% (0.20 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 42.46 +/- 5.82 0.000% * 0.0929% (0.22 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.87, residual support = 78.9: QD TYR 77 - HN TYR 77 2.87 +/- 0.27 99.794% * 99.5015% (1.00 5.87 78.90) = 99.999% kept QD TYR 22 - HN TYR 77 8.21 +/- 0.26 0.205% * 0.3331% (0.98 0.02 0.02) = 0.001% HD22 ASN 88 - HN TYR 77 22.08 +/- 0.66 0.001% * 0.1654% (0.49 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.19, residual support = 36.2: O HA2 GLY 76 - HN TYR 77 3.40 +/- 0.08 99.927% * 98.3707% (1.00 4.19 36.20) = 100.000% kept HD3 PRO 23 - HN TYR 77 12.02 +/- 0.36 0.053% * 0.4667% (0.99 0.02 0.02) = 0.000% HB3 SER 27 - HN TYR 77 17.01 +/- 0.33 0.006% * 0.3770% (0.80 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 18.01 +/- 0.32 0.005% * 0.1048% (0.22 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 18.65 +/- 0.39 0.004% * 0.1174% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 18.50 +/- 0.24 0.004% * 0.0932% (0.20 0.02 0.02) = 0.000% QA GLY 86 - HN TYR 77 23.76 +/- 0.82 0.001% * 0.3770% (0.80 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 24.09 +/- 0.86 0.001% * 0.0932% (0.20 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 457 (0.80, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 6.22, residual support = 15.7: QD2 LEU 7 - HN TYR 77 2.69 +/- 0.19 99.920% * 99.4069% (0.87 6.22 15.71) = 100.000% kept QD2 LEU 61 - HN TYR 77 9.58 +/- 0.27 0.052% * 0.2530% (0.69 0.02 0.02) = 0.000% QD2 LEU 28 - HN TYR 77 10.78 +/- 0.57 0.028% * 0.3400% (0.92 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.25, residual support = 8.04: HA ASP- 75 - HN TYR 77 3.31 +/- 0.09 99.721% * 95.7496% (0.72 3.25 8.04) = 99.998% kept HA LYS+ 69 - HN TYR 77 9.74 +/- 0.33 0.160% * 0.8092% (1.00 0.02 0.02) = 0.001% HA ASP- 55 - HN TYR 77 10.89 +/- 0.32 0.082% * 0.3948% (0.49 0.02 0.02) = 0.000% HB2 SER 67 - HN TYR 77 13.50 +/- 0.61 0.023% * 0.3334% (0.41 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 77 17.41 +/- 0.33 0.005% * 0.7949% (0.98 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 77 17.96 +/- 0.31 0.004% * 0.8092% (1.00 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 77 20.20 +/- 0.28 0.002% * 0.5571% (0.69 0.02 0.02) = 0.000% HA VAL 82 - HN TYR 77 17.81 +/- 0.12 0.004% * 0.1251% (0.15 0.02 0.02) = 0.000% HA SER 95 - HN TYR 77 32.47 +/- 2.28 0.000% * 0.4267% (0.52 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 4.55, residual support = 36.0: T HN ARG+ 78 - HN TYR 77 4.63 +/- 0.02 99.934% * 99.9187% (0.94 4.55 35.97) = 100.000% kept HN THR 62 - HN TYR 77 15.70 +/- 0.28 0.066% * 0.0813% (0.17 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.19, residual support = 36.2: O HA1 GLY 76 - HN TYR 77 3.30 +/- 0.09 99.919% * 95.8734% (0.69 4.19 36.20) = 100.000% kept HA GLU- 3 - HN TYR 77 12.01 +/- 0.14 0.043% * 0.3245% (0.49 0.02 0.02) = 0.000% HB THR 2 - HN TYR 77 14.39 +/- 1.23 0.017% * 0.6607% (0.99 0.02 0.02) = 0.000% HA THR 2 - HN TYR 77 13.74 +/- 0.43 0.019% * 0.4840% (0.72 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 25.57 +/- 0.49 0.000% * 0.5094% (0.76 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 77 27.42 +/- 1.28 0.000% * 0.6607% (0.99 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 77 31.85 +/- 3.13 0.000% * 0.6607% (0.99 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 26.57 +/- 0.20 0.000% * 0.2740% (0.41 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 77 33.65 +/- 3.01 0.000% * 0.1484% (0.22 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 77 68.82 +/- 7.09 0.000% * 0.4043% (0.61 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 4.22, residual support = 15.7: HA LEU 7 - HN TYR 77 3.70 +/- 0.11 99.510% * 99.6505% (0.98 4.22 15.71) = 99.998% kept HA PHE 51 - HN TYR 77 9.01 +/- 0.20 0.490% * 0.3495% (0.72 0.02 15.49) = 0.002% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 10 - HN TYR 77 8.08 +/- 0.09 19.466% * 10.5514% (0.78 0.02 0.02) = 27.243% HG LEU 50 - HN TYR 77 7.09 +/- 0.45 44.260% * 4.1797% (0.31 0.02 24.10) = 24.537% QG LYS+ 21 - HN TYR 77 8.61 +/- 0.39 13.931% * 13.0689% (0.96 0.02 0.02) = 24.148% HG13 ILE 79 - HN TYR 77 9.17 +/- 0.76 10.804% * 11.3111% (0.83 0.02 0.02) = 16.209% HB3 LEU 31 - HN TYR 77 11.92 +/- 0.30 1.879% * 13.5419% (1.00 0.02 0.02) = 3.376% HB3 LYS+ 21 - HN TYR 77 10.68 +/- 0.45 3.712% * 4.1797% (0.31 0.02 0.02) = 2.058% HG LEU 31 - HN TYR 77 10.09 +/- 0.65 5.345% * 2.3716% (0.17 0.02 0.02) = 1.681% HG12 ILE 48 - HN TYR 77 15.02 +/- 1.09 0.558% * 9.3020% (0.69 0.02 0.02) = 0.688% QG LYS+ 92 - HN TYR 77 24.60 +/- 2.06 0.030% * 9.8334% (0.72 0.02 0.02) = 0.039% QG LYS+ 99 - HN TYR 77 28.04 +/- 2.99 0.014% * 11.3111% (0.83 0.02 0.02) = 0.021% QB ALA 116 - HN TYR 77 57.26 +/- 5.93 0.000% * 10.3491% (0.76 0.02 0.02) = 0.000% Peak unassigned. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.61, residual support = 78.9: QE TYR 77 - HN TYR 77 5.13 +/- 0.10 100.000% *100.0000% (0.25 4.61 78.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.24, residual support = 4.17: O QB ASP- 105 - HN ASP- 105 3.00 +/- 0.31 99.629% * 96.8212% (0.35 2.24 4.17) = 99.997% kept QB MET 102 - HN ASP- 105 7.99 +/- 0.60 0.369% * 0.7372% (0.29 0.02 0.02) = 0.003% HE2 LYS+ 32 - HN ASP- 105 29.23 +/- 7.69 0.001% * 0.7724% (0.31 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 105 21.28 +/- 1.34 0.001% * 0.7005% (0.28 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 41.44 +/- 8.59 0.000% * 0.7005% (0.28 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 40.76 +/- 5.20 0.000% * 0.2682% (0.11 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 1.93, residual support = 4.17: O HA ASP- 105 - HN ASP- 105 2.75 +/- 0.15 99.999% * 98.2522% (0.36 1.93 4.17) = 100.000% kept HA ASP- 112 - HN ASP- 105 23.90 +/- 1.49 0.000% * 1.0166% (0.36 0.02 0.02) = 0.000% HA THR 42 - HN ASP- 105 25.07 +/- 5.58 0.001% * 0.1658% (0.06 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 39.75 +/- 2.37 0.000% * 0.5654% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.317, support = 0.0197, residual support = 0.0197: QB SER 103 - HN ASP- 105 5.80 +/- 0.52 97.052% * 14.7136% (0.32 0.02 0.02) = 98.618% kept HA1 GLY 108 - HN ASP- 105 11.51 +/- 0.77 2.229% * 6.6113% (0.14 0.02 0.02) = 1.018% QB SER 95 - HN ASP- 105 22.61 +/- 4.92 0.133% * 11.3955% (0.25 0.02 0.02) = 0.105% HB3 SER 45 - HN ASP- 105 24.10 +/- 5.04 0.363% * 3.9218% (0.09 0.02 0.02) = 0.098% HB THR 41 - HN ASP- 105 22.93 +/- 4.44 0.083% * 11.3955% (0.25 0.02 0.02) = 0.065% HA1 GLY 64 - HN ASP- 105 34.35 +/- 8.93 0.043% * 11.3955% (0.25 0.02 0.02) = 0.034% HA VAL 39 - HN ASP- 105 23.92 +/- 4.71 0.048% * 9.9730% (0.22 0.02 0.02) = 0.033% HD2 PRO 17 - HN ASP- 105 30.02 +/- 7.30 0.015% * 15.7980% (0.35 0.02 0.02) = 0.017% QB SER 113 - HN ASP- 105 24.45 +/- 1.76 0.021% * 5.4370% (0.12 0.02 0.02) = 0.008% HA LEU 68 - HN ASP- 105 37.19 +/- 7.16 0.008% * 3.9218% (0.09 0.02 0.02) = 0.002% HB3 SER 67 - HN ASP- 105 40.50 +/- 8.39 0.004% * 5.4370% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 14 structures by 0.39 A, eliminated. Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 5.62, residual support = 64.8: O HA MET 26 - HN SER 27 2.35 +/- 0.09 99.972% * 98.5357% (0.68 5.62 64.78) = 100.000% kept HA LEU 71 - HN SER 27 10.98 +/- 0.28 0.010% * 0.3067% (0.60 0.02 0.02) = 0.000% HA GLU- 3 - HN SER 27 10.98 +/- 0.29 0.010% * 0.1585% (0.31 0.02 0.02) = 0.000% HA LEU 35 - HN SER 27 12.22 +/- 0.23 0.005% * 0.1091% (0.21 0.02 0.02) = 0.000% HB THR 62 - HN SER 27 14.12 +/- 0.52 0.002% * 0.0700% (0.14 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 30.44 +/- 5.75 0.000% * 0.2702% (0.52 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 22.94 +/- 0.52 0.000% * 0.0787% (0.15 0.02 0.02) = 0.000% HA GLU- 94 - HN SER 27 30.48 +/- 2.24 0.000% * 0.3504% (0.68 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 67.33 +/- 9.60 0.000% * 0.1206% (0.23 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.388, support = 2.0, residual support = 10.9: HB2 ASP- 30 - HN SER 27 2.13 +/- 0.18 90.231% * 89.0781% (0.39 2.00 10.87) = 99.914% kept HG2 MET 26 - HN SER 27 3.44 +/- 0.62 9.724% * 0.7054% (0.31 0.02 64.78) = 0.085% HE2 LYS+ 33 - HN SER 27 9.49 +/- 1.41 0.017% * 1.4111% (0.62 0.02 0.02) = 0.000% HB2 ASP- 70 - HN SER 27 9.79 +/- 0.48 0.011% * 0.8908% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN SER 27 10.46 +/- 0.61 0.007% * 1.4111% (0.62 0.02 0.02) = 0.000% HB2 ASP- 63 - HN SER 27 10.56 +/- 0.91 0.008% * 0.8908% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 27 18.29 +/- 1.17 0.000% * 1.4111% (0.62 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN SER 27 16.14 +/- 0.72 0.001% * 0.4856% (0.21 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 27 19.59 +/- 0.66 0.000% * 1.0808% (0.47 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 27 25.64 +/- 0.53 0.000% * 1.0808% (0.47 0.02 0.02) = 0.000% HB2 ASP- 55 - HN SER 27 24.84 +/- 0.54 0.000% * 0.5367% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 27 41.46 +/- 8.92 0.000% * 1.0178% (0.44 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 4.35, residual support = 15.1: O HB3 SER 27 - HN SER 27 2.44 +/- 0.41 99.109% * 98.5833% (0.68 4.35 15.09) = 99.997% kept HD3 PRO 23 - HN SER 27 5.83 +/- 0.33 0.850% * 0.3663% (0.55 0.02 0.02) = 0.003% HA LYS+ 33 - HN SER 27 9.99 +/- 0.25 0.038% * 0.2051% (0.31 0.02 0.02) = 0.000% HA VAL 38 - HN SER 27 16.38 +/- 0.28 0.002% * 0.2407% (0.36 0.02 0.02) = 0.000% HA2 GLY 76 - HN SER 27 18.14 +/- 0.36 0.001% * 0.3821% (0.57 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 23.29 +/- 0.95 0.000% * 0.2227% (0.33 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 6.03, residual support = 64.8: HG3 MET 26 - HN SER 27 2.37 +/- 0.65 99.999% * 95.4829% (0.11 6.03 64.78) = 100.000% kept HB3 ASP- 83 - HN SER 27 21.30 +/- 0.86 0.001% * 1.8405% (0.62 0.02 0.02) = 0.000% HB3 ASP- 54 - HN SER 27 24.16 +/- 0.44 0.000% * 0.9201% (0.31 0.02 0.02) = 0.000% HB3 ASP- 90 - HN SER 27 26.32 +/- 0.84 0.000% * 1.2447% (0.42 0.02 0.02) = 0.000% QB ASP- 15 - HN SER 27 25.28 +/- 0.70 0.000% * 0.5117% (0.17 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 8 chemical-shift based assignments, quality = 0.0828, support = 0.0156, residual support = 0.0156: HB2 SER 67 - HN SER 27 5.95 +/- 0.59 93.473% * 3.4134% (0.11 0.02 0.02) = 78.200% kept HA VAL 4 - HN SER 27 10.14 +/- 0.18 4.280% * 10.7681% (0.33 0.02 0.02) = 11.297% HA ASP- 70 - HN SER 27 11.67 +/- 0.28 1.805% * 21.3495% (0.66 0.02 0.02) = 9.448% HA LYS+ 58 - HN SER 27 19.28 +/- 0.34 0.093% * 18.4781% (0.57 0.02 0.02) = 0.422% HA1 GLY 59 - HN SER 27 17.68 +/- 0.53 0.155% * 9.9181% (0.31 0.02 0.02) = 0.376% HB THR 42 - HN SER 27 17.60 +/- 0.64 0.163% * 4.3780% (0.14 0.02 0.02) = 0.175% HA GLN 56 - HN SER 27 23.29 +/- 0.35 0.030% * 10.7681% (0.33 0.02 0.02) = 0.079% HA ARG+ 110 - HN SER 27 49.25 +/- 9.69 0.001% * 20.9268% (0.65 0.02 0.02) = 0.004% Distance limit 5.34 A violated in 15 structures by 0.64 A, eliminated. Peak unassigned. Peak 477 (2.19, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.68, support = 5.62, residual support = 64.7: HB2 MET 26 - HN SER 27 4.12 +/- 0.26 74.738% * 96.8473% (0.68 5.62 64.78) = 99.899% kept HG LEU 68 - HN SER 27 6.04 +/- 1.39 14.657% * 0.3444% (0.68 0.02 2.99) = 0.070% HB2 LEU 68 - HN SER 27 7.00 +/- 0.73 4.645% * 0.3287% (0.65 0.02 2.99) = 0.021% HG2 PRO 23 - HN SER 27 6.58 +/- 0.20 5.000% * 0.0867% (0.17 0.02 0.02) = 0.006% HG2 GLU- 3 - HN SER 27 10.95 +/- 1.62 0.433% * 0.3475% (0.69 0.02 0.02) = 0.002% HG3 GLU- 3 - HN SER 27 11.19 +/- 0.91 0.254% * 0.3475% (0.69 0.02 0.02) = 0.001% HG3 GLU- 36 - HN SER 27 13.83 +/- 0.75 0.059% * 0.2248% (0.44 0.02 0.02) = 0.000% HB2 GLU- 36 - HN SER 27 13.48 +/- 1.08 0.071% * 0.1429% (0.28 0.02 0.02) = 0.000% HB ILE 48 - HN SER 27 12.07 +/- 0.57 0.129% * 0.0774% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HN SER 27 19.14 +/- 0.33 0.008% * 0.3287% (0.65 0.02 0.02) = 0.000% QG GLU- 98 - HN SER 27 26.15 +/- 3.84 0.002% * 0.2783% (0.55 0.02 0.02) = 0.000% QG GLU- 101 - HN SER 27 28.07 +/- 5.07 0.002% * 0.3014% (0.60 0.02 0.02) = 0.000% QG GLU- 89 - HN SER 27 25.98 +/- 0.52 0.001% * 0.3444% (0.68 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.02, residual support = 0.02: HA LEU 50 - HN SER 27 14.49 +/- 0.38 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.20 A violated in 20 structures by 9.30 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 5.49, residual support = 15.1: O HA SER 27 - HN SER 27 2.87 +/- 0.02 94.751% * 99.0460% (0.68 5.49 15.09) = 99.995% kept HA SER 67 - HN SER 27 4.71 +/- 0.30 5.212% * 0.0811% (0.15 0.02 0.02) = 0.005% HA ASP- 63 - HN SER 27 11.88 +/- 0.22 0.019% * 0.1772% (0.33 0.02 0.02) = 0.000% HA LEU 61 - HN SER 27 12.36 +/- 0.37 0.015% * 0.0811% (0.15 0.02 0.02) = 0.000% HA MET 18 - HN SER 27 20.04 +/- 0.25 0.001% * 0.3445% (0.65 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 18.45 +/- 0.55 0.001% * 0.0493% (0.09 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 27.84 +/- 0.99 0.000% * 0.2209% (0.42 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 5.62, residual support = 64.8: HB3 MET 26 - HN SER 27 3.83 +/- 0.27 97.248% * 97.6778% (0.66 5.62 64.78) = 99.995% kept HB3 LYS+ 34 - HN SER 27 7.94 +/- 0.25 1.287% * 0.2882% (0.55 0.02 0.02) = 0.004% HB2 LYS+ 33 - HN SER 27 7.97 +/- 0.38 1.309% * 0.0630% (0.12 0.02 0.02) = 0.001% HB ILE 79 - HN SER 27 12.84 +/- 0.26 0.073% * 0.0801% (0.15 0.02 0.02) = 0.000% HB ILE 9 - HN SER 27 16.93 +/- 0.19 0.014% * 0.3323% (0.63 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 27 17.56 +/- 0.26 0.011% * 0.3592% (0.68 0.02 0.02) = 0.000% HG3 GLU- 60 - HN SER 27 16.09 +/- 0.43 0.019% * 0.1894% (0.36 0.02 0.02) = 0.000% HG3 MET 46 - HN SER 27 17.31 +/- 0.37 0.012% * 0.2614% (0.50 0.02 0.02) = 0.000% QG MET 102 - HN SER 27 27.77 +/- 6.61 0.005% * 0.3528% (0.67 0.02 0.02) = 0.000% QB MET 18 - HN SER 27 16.74 +/- 0.25 0.015% * 0.0487% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HN SER 27 25.38 +/- 4.81 0.005% * 0.0801% (0.15 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 27 24.88 +/- 0.47 0.001% * 0.2038% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 61.01 +/- 9.81 0.000% * 0.0630% (0.12 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 2.31, residual support = 10.9: T HN ASP- 30 - HN SER 27 3.60 +/- 0.11 99.391% * 97.0219% (0.66 2.31 10.87) = 99.998% kept HN LEU 35 - HN SER 27 9.83 +/- 0.21 0.243% * 0.6968% (0.55 0.02 0.02) = 0.002% HN LEU 71 - HN SER 27 9.22 +/- 0.26 0.362% * 0.1722% (0.14 0.02 0.02) = 0.001% HN ASP- 54 - HN SER 27 21.22 +/- 0.38 0.002% * 0.5977% (0.47 0.02 0.02) = 0.000% HN PHE 91 - HN SER 27 26.64 +/- 0.94 0.001% * 0.7548% (0.60 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 27.87 +/- 1.35 0.000% * 0.1937% (0.15 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 60.46 +/- 9.75 0.000% * 0.5629% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 5.62, residual support = 64.8: HN MET 26 - HN SER 27 4.65 +/- 0.02 96.153% * 99.4910% (0.66 5.62 64.78) = 99.998% kept HN LYS+ 66 - HN SER 27 7.98 +/- 0.25 3.825% * 0.0496% (0.09 0.02 0.45) = 0.002% HE21 GLN 49 - HN SER 27 18.86 +/- 0.71 0.022% * 0.2076% (0.39 0.02 0.02) = 0.000% HZ2 TRP 117 - HN SER 27 71.86 +/- 9.53 0.000% * 0.2519% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.02, residual support = 0.02: T HN ILE 48 - HN SER 27 14.94 +/- 0.39 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.372, support = 0.0112, residual support = 0.0112: HG2 LYS+ 32 - HN SER 27 7.81 +/- 0.61 45.750% * 15.7428% (0.66 0.02 0.02) = 56.118% kept QB LYS+ 32 - HN SER 27 8.10 +/- 0.19 35.461% * 10.5527% (0.44 0.02 0.02) = 29.157% HG LEU 35 - HN SER 27 10.63 +/- 0.49 7.129% * 9.8941% (0.42 0.02 0.02) = 5.496% HB2 LEU 35 - HN SER 27 10.66 +/- 0.24 6.691% * 9.8941% (0.42 0.02 0.02) = 5.158% HB2 LEU 50 - HN SER 27 12.66 +/- 0.50 2.459% * 16.2764% (0.68 0.02 0.02) = 3.118% HB3 MET 46 - HN SER 27 15.14 +/- 0.32 0.815% * 6.7063% (0.28 0.02 0.02) = 0.426% HB3 LYS+ 58 - HN SER 27 16.40 +/- 0.52 0.513% * 3.4105% (0.14 0.02 0.02) = 0.136% HB2 LYS+ 58 - HN SER 27 17.27 +/- 0.43 0.374% * 4.5355% (0.19 0.02 0.02) = 0.132% QG2 THR 10 - HN SER 27 15.74 +/- 0.25 0.648% * 2.5410% (0.11 0.02 0.02) = 0.128% HB VAL 82 - HN SER 27 20.73 +/- 0.60 0.125% * 10.5527% (0.44 0.02 0.02) = 0.103% HG3 PRO 17 - HN SER 27 25.59 +/- 0.60 0.035% * 9.8941% (0.42 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 20 structures by 2.31 A, eliminated. Peak unassigned. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 4.67, residual support = 18.8: T HN LEU 28 - HN SER 27 4.58 +/- 0.03 99.916% * 98.2831% (0.47 4.67 18.76) = 100.000% kept HN VAL 39 - HN SER 27 15.72 +/- 0.23 0.061% * 0.4679% (0.52 0.02 0.02) = 0.000% HN GLN 56 - HN SER 27 21.77 +/- 0.40 0.009% * 0.3221% (0.36 0.02 0.02) = 0.000% HN MET 102 - HN SER 27 31.08 +/- 6.02 0.003% * 0.5652% (0.63 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 27 22.09 +/- 0.65 0.008% * 0.1527% (0.17 0.02 0.02) = 0.000% HN SER 103 - HN SER 27 32.70 +/- 6.40 0.002% * 0.2089% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.816, support = 3.73, residual support = 34.1: O QB MET 18 - HN MET 18 2.52 +/- 0.05 97.675% * 95.0981% (0.82 3.73 34.13) = 99.993% kept HB ILE 9 - HN MET 18 4.81 +/- 0.13 2.021% * 0.2988% (0.48 0.02 30.06) = 0.006% HB2 GLU- 19 - HN MET 18 6.79 +/- 0.14 0.260% * 0.1579% (0.25 0.02 45.24) = 0.000% HB ILE 79 - HN MET 18 9.55 +/- 0.61 0.035% * 0.5567% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 18 14.28 +/- 0.38 0.003% * 0.3901% (0.62 0.02 0.02) = 0.000% HG3 MET 46 - HN MET 18 14.60 +/- 0.36 0.003% * 0.4340% (0.70 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 18 15.66 +/- 0.55 0.002% * 0.2764% (0.44 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 18 19.03 +/- 0.57 0.001% * 0.5242% (0.84 0.02 0.02) = 0.000% QB LYS+ 99 - HN MET 18 22.85 +/- 2.79 0.000% * 0.5567% (0.89 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 17.35 +/- 0.53 0.001% * 0.1124% (0.18 0.02 0.02) = 0.000% QG MET 102 - HN MET 18 23.82 +/- 4.36 0.000% * 0.2335% (0.37 0.02 0.02) = 0.000% QG MET 96 - HN MET 18 24.61 +/- 2.45 0.000% * 0.3901% (0.62 0.02 0.02) = 0.000% HB VAL 97 - HN MET 18 27.28 +/- 2.75 0.000% * 0.4340% (0.70 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 55.19 +/- 6.50 0.000% * 0.5372% (0.86 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.15, residual support = 9.58: O HA PRO 17 - HN MET 18 2.21 +/- 0.05 84.055% * 96.4621% (0.59 3.15 9.58) = 99.943% kept O HA MET 18 - HN MET 18 2.91 +/- 0.00 15.908% * 0.2918% (0.28 0.02 34.13) = 0.057% HA ASP- 15 - HN MET 18 8.17 +/- 0.70 0.036% * 0.4601% (0.44 0.02 0.02) = 0.000% HA ARG+ 47 - HN MET 18 16.46 +/- 0.44 0.001% * 0.9122% (0.88 0.02 0.02) = 0.000% HA LEU 61 - HN MET 18 19.18 +/- 0.60 0.000% * 0.9369% (0.90 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 21.50 +/- 0.55 0.000% * 0.9369% (0.90 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.73, residual support = 34.1: QG MET 18 - HN MET 18 4.15 +/- 0.08 99.458% * 98.7296% (0.70 3.73 34.13) = 99.999% kept HB3 HIS 80 - HN MET 18 10.34 +/- 0.46 0.429% * 0.1068% (0.14 0.02 0.02) = 0.000% HB3 TYR 5 - HN MET 18 13.81 +/- 0.36 0.074% * 0.2135% (0.28 0.02 0.02) = 0.000% HB2 ASP- 90 - HN MET 18 16.06 +/- 0.92 0.032% * 0.2844% (0.37 0.02 0.02) = 0.000% HB3 ASP- 44 - HN MET 18 22.25 +/- 0.42 0.004% * 0.5288% (0.70 0.02 0.02) = 0.000% HB3 ASP- 93 - HN MET 18 24.05 +/- 1.06 0.003% * 0.1369% (0.18 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.173, support = 3.65, residual support = 17.8: QG2 THR 10 - HN MET 18 3.98 +/- 0.45 99.524% * 89.3704% (0.17 3.65 17.82) = 99.989% kept HG LEU 35 - HN MET 18 11.10 +/- 0.60 0.238% * 2.3143% (0.82 0.02 0.02) = 0.006% HB2 LEU 35 - HN MET 18 12.68 +/- 0.41 0.106% * 2.3143% (0.82 0.02 0.02) = 0.003% HB3 MET 46 - HN MET 18 15.68 +/- 0.40 0.030% * 2.5576% (0.90 0.02 0.02) = 0.001% HB2 LEU 50 - HN MET 18 13.68 +/- 0.81 0.067% * 0.9685% (0.34 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN MET 18 18.25 +/- 0.43 0.012% * 1.2561% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 18 17.23 +/- 0.56 0.017% * 0.7670% (0.27 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 18 19.98 +/- 0.30 0.007% * 0.4519% (0.16 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.14, support = 3.65, residual support = 17.8: QG2 THR 10 - HN MET 18 3.98 +/- 0.45 98.826% * 93.3710% (0.14 3.65 17.82) = 99.988% kept QG1 VAL 38 - HN MET 18 8.89 +/- 0.62 1.075% * 0.9212% (0.25 0.02 0.02) = 0.011% QG2 THR 62 - HN MET 18 17.00 +/- 0.54 0.019% * 2.4060% (0.66 0.02 0.02) = 0.000% HB3 LEU 50 - HN MET 18 15.00 +/- 0.68 0.037% * 0.5803% (0.16 0.02 0.02) = 0.000% QG1 VAL 43 - HN MET 18 16.55 +/- 0.43 0.022% * 0.6557% (0.18 0.02 0.02) = 0.000% QD2 LEU 71 - HN MET 18 17.27 +/- 0.67 0.018% * 0.5803% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 18 27.42 +/- 5.77 0.003% * 1.4855% (0.41 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.108, support = 0.0106, residual support = 0.0106: HA GLU- 8 - HN MET 18 4.72 +/- 0.35 81.604% * 20.4240% (0.20 0.02 0.02) = 53.239% kept HA PHE 16 - HN MET 18 6.13 +/- 0.22 18.396% * 79.5760% (0.79 0.02 5.45) = 46.761% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 4.03, residual support = 30.1: T HN ILE 9 - HN MET 18 3.73 +/- 0.29 99.982% * 99.3339% (0.52 4.03 30.06) = 100.000% kept T HN ILE 48 - HN MET 18 15.82 +/- 0.44 0.018% * 0.6661% (0.70 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 11 chemical-shift based assignments, quality = 0.536, support = 2.86, residual support = 17.8: QD1 ILE 9 - HN MET 18 5.62 +/- 0.49 44.802% * 52.7296% (0.91 4.84 30.06) = 59.099% kept QG2 ILE 9 - HN MET 18 5.82 +/- 0.16 35.625% * 45.8105% (0.88 4.34 30.06) = 40.826% QG2 ILE 79 - HN MET 18 6.71 +/- 0.37 15.575% * 0.1587% (0.66 0.02 0.02) = 0.062% QG2 VAL 39 - HN MET 18 11.08 +/- 0.51 0.772% * 0.2067% (0.86 0.02 0.02) = 0.004% QD1 LEU 7 - HN MET 18 9.69 +/- 0.34 1.715% * 0.0745% (0.31 0.02 0.02) = 0.003% QD1 LEU 50 - HN MET 18 11.71 +/- 1.12 0.639% * 0.1237% (0.52 0.02 0.02) = 0.002% QD2 LEU 37 - HN MET 18 13.03 +/- 1.50 0.374% * 0.1896% (0.79 0.02 0.02) = 0.002% QD1 LEU 68 - HN MET 18 13.11 +/- 0.38 0.278% * 0.2017% (0.84 0.02 0.02) = 0.001% QG1 VAL 84 - HN MET 18 15.20 +/- 1.35 0.125% * 0.2142% (0.89 0.02 0.02) = 0.001% QG2 VAL 84 - HN MET 18 16.44 +/- 0.64 0.074% * 0.1670% (0.70 0.02 0.02) = 0.000% HG LEU 71 - HN MET 18 20.27 +/- 0.63 0.021% * 0.1237% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.28 A, eliminated. Peak unassigned. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 1.66, residual support = 17.8: HA THR 10 - HN MET 18 4.70 +/- 0.30 97.809% * 97.0003% (0.62 1.66 17.82) = 99.982% kept HA ASN 12 - HN MET 18 11.27 +/- 0.32 0.525% * 1.7011% (0.91 0.02 0.02) = 0.009% HA ILE 79 - HN MET 18 9.90 +/- 0.48 1.171% * 0.5816% (0.31 0.02 0.02) = 0.007% HA ASP- 54 - HN MET 18 12.00 +/- 0.75 0.393% * 0.3374% (0.18 0.02 0.02) = 0.001% HA GLN 49 - HN MET 18 14.86 +/- 0.49 0.101% * 0.3796% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.877, support = 3.65, residual support = 17.8: QG2 THR 10 - HN MET 18 3.98 +/- 0.45 86.256% * 97.6535% (0.88 3.65 17.82) = 99.935% kept HG12 ILE 9 - HN MET 18 5.80 +/- 0.81 13.301% * 0.4025% (0.66 0.02 30.06) = 0.064% HB2 LYS+ 21 - HN MET 18 12.39 +/- 0.64 0.117% * 0.4439% (0.73 0.02 0.02) = 0.001% HG12 ILE 79 - HN MET 18 10.65 +/- 0.56 0.253% * 0.1541% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN MET 18 15.18 +/- 0.63 0.030% * 0.4971% (0.82 0.02 0.02) = 0.000% QG LYS+ 33 - HN MET 18 17.53 +/- 0.38 0.013% * 0.5349% (0.88 0.02 0.02) = 0.000% QD LYS+ 32 - HN MET 18 17.02 +/- 0.52 0.016% * 0.1541% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 18 17.23 +/- 0.56 0.014% * 0.1599% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN MET 18 17.65 +/- 1.46 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.15 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.47, residual support = 13.2: O HB3 ASP- 90 - HN ASP- 90 2.63 +/- 0.55 99.938% * 98.5733% (0.80 3.47 13.21) = 100.000% kept QB ASP- 15 - HN ASP- 90 11.41 +/- 1.81 0.021% * 0.6215% (0.87 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 90 10.67 +/- 0.76 0.040% * 0.0978% (0.14 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 90 21.01 +/- 1.12 0.001% * 0.6215% (0.87 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 23.90 +/- 1.32 0.000% * 0.0858% (0.12 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 3.71, residual support = 13.2: O HA ASP- 90 - HN ASP- 90 2.76 +/- 0.13 96.761% * 97.1275% (0.86 3.71 13.21) = 99.989% kept HA ALA 13 - HN ASP- 90 6.15 +/- 1.81 2.978% * 0.3070% (0.50 0.02 0.18) = 0.010% HA ASP- 93 - HN ASP- 90 8.85 +/- 1.04 0.136% * 0.4529% (0.74 0.02 0.02) = 0.001% HB THR 11 - HN ASP- 90 9.60 +/- 1.29 0.068% * 0.3725% (0.61 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 90 10.37 +/- 1.61 0.046% * 0.5411% (0.89 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 90 15.15 +/- 1.87 0.007% * 0.5006% (0.82 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 90 20.19 +/- 1.27 0.001% * 0.4704% (0.77 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 90 17.88 +/- 1.08 0.002% * 0.1207% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 30.24 +/- 0.82 0.000% * 0.1073% (0.18 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 2.91, residual support = 16.2: O HA GLU- 89 - HN ASP- 90 3.16 +/- 0.45 97.047% * 92.4952% (0.40 2.91 16.18) = 99.986% kept HA LYS+ 92 - HN ASP- 90 6.28 +/- 0.64 1.668% * 0.4377% (0.27 0.02 0.02) = 0.008% HA VAL 84 - HN ASP- 90 7.14 +/- 0.99 1.021% * 0.3157% (0.20 0.02 0.02) = 0.004% HA THR 85 - HN ASP- 90 10.61 +/- 1.15 0.088% * 1.4150% (0.89 0.02 0.02) = 0.001% HB THR 14 - HN ASP- 90 10.66 +/- 1.42 0.156% * 0.5323% (0.33 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 90 17.37 +/- 2.76 0.009% * 0.4377% (0.27 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 90 17.03 +/- 2.72 0.010% * 0.3943% (0.25 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 90 20.42 +/- 0.74 0.002% * 0.6358% (0.40 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 90 24.76 +/- 0.95 0.001% * 1.2302% (0.77 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 90 36.32 +/- 0.85 0.000% * 1.1846% (0.74 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 37.17 +/- 1.31 0.000% * 0.4377% (0.27 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 61.24 +/- 8.70 0.000% * 0.4838% (0.30 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.392, support = 0.0168, residual support = 0.0168: HA ASP- 52 - HN ASP- 90 22.32 +/- 1.00 60.617% * 77.3235% (0.47 0.02 0.02) = 83.996% kept HA ASP- 63 - HN ASP- 90 24.02 +/- 1.32 39.383% * 22.6765% (0.14 0.02 0.02) = 16.004% Distance limit 5.50 A violated in 20 structures by 16.82 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 4.38, residual support = 16.2: T HN GLU- 89 - HN ASP- 90 3.36 +/- 0.70 97.893% * 96.2532% (0.27 4.38 16.18) = 99.976% kept HN ASN 12 - HN ASP- 90 7.26 +/- 0.99 2.102% * 1.0874% (0.68 0.02 3.44) = 0.024% HN GLU- 60 - HN ASP- 90 18.47 +/- 1.51 0.005% * 1.3459% (0.84 0.02 0.02) = 0.000% HN LEU 68 - HN ASP- 90 27.44 +/- 0.92 0.000% * 1.3134% (0.82 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.18, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 2.91, residual support = 16.2: QG GLU- 89 - HN ASP- 90 2.99 +/- 0.96 99.948% * 93.0180% (0.68 2.91 16.18) = 100.000% kept QG GLU- 98 - HN ASP- 90 15.45 +/- 3.04 0.022% * 0.8201% (0.87 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 90 18.89 +/- 4.58 0.008% * 0.7915% (0.84 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 90 16.61 +/- 0.99 0.010% * 0.5747% (0.61 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 90 18.06 +/- 1.01 0.006% * 0.7504% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 90 23.85 +/- 1.32 0.001% * 0.7258% (0.77 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 90 19.47 +/- 0.76 0.004% * 0.1656% (0.18 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 90 25.59 +/- 1.14 0.001% * 0.7258% (0.77 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 90 25.17 +/- 1.91 0.001% * 0.6394% (0.68 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 90 27.97 +/- 0.85 0.000% * 0.6394% (0.68 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 90 34.93 +/- 1.03 0.000% * 0.5747% (0.61 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 90 35.14 +/- 1.69 0.000% * 0.5747% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 2.89, residual support = 14.4: QD PHE 91 - HN ASP- 90 4.66 +/- 0.40 100.000% * 98.3242% (0.33 2.89 14.44) = 100.000% kept HD1 TRP 117 - HN ASP- 90 58.82 +/- 9.08 0.000% * 1.6758% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.456, support = 3.05, residual support = 8.38: O HB VAL 97 - HN VAL 97 3.40 +/- 0.48 43.398% * 91.7675% (0.46 3.08 8.44) = 99.259% kept QG MET 96 - HN VAL 97 3.28 +/- 0.65 56.009% * 0.5219% (0.40 0.02 3.17) = 0.729% QB LYS+ 99 - HN VAL 97 7.04 +/- 0.80 0.569% * 0.8510% (0.66 0.02 0.02) = 0.012% HG3 MET 46 - HN VAL 97 14.90 +/- 2.37 0.009% * 0.7996% (0.62 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 97 20.17 +/- 3.90 0.004% * 0.9036% (0.70 0.02 0.02) = 0.000% QG MET 102 - HN VAL 97 15.32 +/- 1.27 0.006% * 0.4850% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 97 20.71 +/- 2.88 0.002% * 0.3460% (0.27 0.02 0.02) = 0.000% QB MET 18 - HN VAL 97 22.66 +/- 1.49 0.001% * 0.7381% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 97 25.15 +/- 2.83 0.000% * 0.7381% (0.57 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 97 25.89 +/- 2.51 0.000% * 0.8510% (0.66 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 97 23.96 +/- 1.82 0.000% * 0.5963% (0.46 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 30.34 +/- 3.29 0.000% * 0.2563% (0.20 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 97 31.60 +/- 1.79 0.000% * 0.3460% (0.27 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 45.52 +/- 7.87 0.000% * 0.7996% (0.62 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 511 (0.89, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.266, support = 3.17, residual support = 8.44: QG1 VAL 97 - HN VAL 97 2.87 +/- 0.40 99.989% * 94.8164% (0.27 3.17 8.44) = 100.000% kept QG1 VAL 39 - HN VAL 97 15.04 +/- 1.84 0.007% * 0.5983% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HN VAL 97 17.84 +/- 1.75 0.002% * 1.5941% (0.71 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 97 24.01 +/- 2.74 0.001% * 0.5983% (0.27 0.02 0.02) = 0.000% QD1 LEU 7 - HN VAL 97 24.19 +/- 2.24 0.000% * 0.6553% (0.29 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 97 24.23 +/- 2.51 0.000% * 0.3549% (0.16 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 97 38.15 +/- 5.99 0.000% * 1.3827% (0.62 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 0.0128, residual support = 0.0128: HA ASP- 44 - HN VAL 97 13.52 +/- 4.14 58.688% * 27.8657% (0.57 0.02 0.02) = 63.794% kept HA MET 102 - HN VAL 97 16.05 +/- 1.46 23.466% * 30.1866% (0.62 0.02 0.02) = 27.633% HA ALA 13 - HN VAL 97 18.85 +/- 2.08 12.888% * 14.3068% (0.29 0.02 0.02) = 7.193% HA THR 62 - HN VAL 97 20.98 +/- 4.34 3.697% * 6.0946% (0.12 0.02 0.02) = 0.879% HA ASP- 30 - HN VAL 97 25.68 +/- 3.55 0.956% * 9.6757% (0.20 0.02 0.02) = 0.361% HA TYR 77 - HN VAL 97 31.74 +/- 2.35 0.304% * 11.8706% (0.24 0.02 0.02) = 0.141% Distance limit 4.52 A violated in 20 structures by 9.00 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.703, support = 2.73, residual support = 9.26: T HN GLU- 98 - HN VAL 97 3.95 +/- 0.69 91.068% * 98.0809% (0.70 2.73 9.27) = 99.978% kept HN SER 95 - HN VAL 97 6.31 +/- 0.58 8.897% * 0.2235% (0.22 0.02 0.02) = 0.022% HN ALA 13 - HN VAL 97 17.65 +/- 1.78 0.019% * 0.2014% (0.20 0.02 0.02) = 0.000% HN LEU 50 - HN VAL 97 24.84 +/- 3.08 0.003% * 0.4393% (0.43 0.02 0.02) = 0.000% HN ASP- 104 - HN VAL 97 19.40 +/- 2.67 0.011% * 0.0980% (0.10 0.02 0.02) = 0.000% HN ARG+ 110 - HN VAL 97 35.12 +/- 6.20 0.001% * 0.6851% (0.67 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 38.10 +/- 2.97 0.000% * 0.2718% (0.27 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.08, residual support = 8.44: O HA VAL 97 - HN VAL 97 2.76 +/- 0.27 100.000% * 98.9090% (0.68 3.08 8.44) = 100.000% kept HA1 GLY 53 - HN VAL 97 31.27 +/- 2.19 0.000% * 0.6601% (0.70 0.02 0.02) = 0.000% HA VAL 114 - HN VAL 97 45.90 +/- 7.98 0.000% * 0.4308% (0.46 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 519 (4.36, 7.84, 121.02 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASN 29 - HN VAL 97 23.19 +/- 3.95 45.968% * 6.0178% (0.20 0.02 0.02) = 29.621% HA ALA 65 - HN VAL 97 29.00 +/- 4.83 11.964% * 14.0015% (0.46 0.02 0.02) = 17.937% HA LYS+ 58 - HN VAL 97 29.41 +/- 3.32 10.722% * 14.8673% (0.49 0.02 0.02) = 17.069% HA ARG+ 110 - HN VAL 97 35.55 +/- 6.68 9.333% * 11.3873% (0.37 0.02 0.02) = 11.381% HB2 SER 67 - HN VAL 97 33.45 +/- 3.94 4.797% * 19.4108% (0.64 0.02 0.02) = 9.970% HA VAL 4 - HN VAL 97 35.94 +/- 2.88 3.250% * 20.8877% (0.68 0.02 0.02) = 7.269% HA LYS+ 66 - HN VAL 97 32.27 +/- 4.57 6.022% * 4.8187% (0.16 0.02 0.02) = 3.107% HA ASP- 70 - HN VAL 97 34.77 +/- 4.08 3.827% * 4.8187% (0.16 0.02 0.02) = 1.974% HA LYS+ 69 - HN VAL 97 34.36 +/- 3.60 4.118% * 3.7905% (0.12 0.02 0.02) = 1.671% Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 1.93, residual support = 3.17: HN MET 96 - HN VAL 97 3.33 +/- 0.72 94.099% * 93.2760% (0.62 1.93 3.17) = 99.939% kept HN LYS+ 99 - HN VAL 97 6.23 +/- 0.65 4.075% * 1.0267% (0.66 0.02 0.02) = 0.048% HN GLY 87 - HN VAL 97 9.46 +/- 2.13 1.288% * 0.6746% (0.43 0.02 0.02) = 0.010% HN GLY 86 - HN VAL 97 9.70 +/- 2.05 0.530% * 0.6297% (0.40 0.02 0.02) = 0.004% HN TYR 107 - HN VAL 97 27.33 +/- 5.04 0.003% * 0.8906% (0.57 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 97 30.13 +/- 5.83 0.002% * 1.0267% (0.66 0.02 0.02) = 0.000% HN GLY 64 - HN VAL 97 25.94 +/- 4.51 0.001% * 0.6297% (0.40 0.02 0.02) = 0.000% HN LEU 31 - HN VAL 97 26.00 +/- 3.46 0.001% * 0.5852% (0.37 0.02 0.02) = 0.000% HN SER 113 - HN VAL 97 42.55 +/- 7.45 0.000% * 0.7195% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 50.83 +/- 8.47 0.000% * 0.5414% (0.35 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.138, support = 0.0197, residual support = 0.0197: HA SER 95 - HN VAL 97 5.47 +/- 0.92 99.447% * 4.3765% (0.14 0.02 0.02) = 98.520% kept HA VAL 82 - HN VAL 97 16.21 +/- 1.85 0.288% * 13.4132% (0.43 0.02 0.02) = 0.875% HB THR 62 - HN VAL 97 19.89 +/- 4.65 0.200% * 9.9147% (0.32 0.02 0.02) = 0.448% HA LEU 35 - HN VAL 97 21.99 +/- 2.42 0.038% * 6.8256% (0.22 0.02 0.02) = 0.058% HB2 SER 27 - HN VAL 97 28.24 +/- 4.03 0.009% * 21.9189% (0.70 0.02 0.02) = 0.043% HA LYS+ 109 - HN VAL 97 33.42 +/- 6.09 0.008% * 20.9196% (0.67 0.02 0.02) = 0.036% HA THR 111 - HN VAL 97 38.49 +/- 6.80 0.003% * 17.7080% (0.57 0.02 0.02) = 0.011% HA ASP- 55 - HN VAL 97 28.44 +/- 1.94 0.009% * 4.9235% (0.16 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 8 structures by 0.37 A, eliminated. Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.02, residual support = 0.02: HA GLN 49 - HN LYS+ 109 41.51 +/- 7.67 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.83 A violated in 20 structures by 36.68 A, eliminated. Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.31, residual support = 6.87: QG LYS+ 109 - HN LYS+ 109 3.26 +/- 0.91 99.999% * 94.9962% (0.43 2.31 6.87) = 100.000% kept QG2 THR 10 - HN LYS+ 109 33.18 +/- 5.13 0.000% * 0.8632% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 109 38.02 +/- 7.80 0.000% * 0.8226% (0.43 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 109 32.39 +/- 1.74 0.000% * 0.2550% (0.13 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 109 42.74 +/- 5.99 0.000% * 0.9152% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 109 40.59 +/- 5.64 0.000% * 0.5193% (0.27 0.02 0.02) = 0.000% HG LEU 28 - HN LYS+ 109 43.16 +/- 8.79 0.000% * 0.7009% (0.37 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 35.43 +/- 1.23 0.000% * 0.2042% (0.11 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 109 37.84 +/- 6.10 0.000% * 0.2042% (0.11 0.02 0.02) = 0.000% HB3 LEU 28 - HN LYS+ 109 44.26 +/- 9.57 0.000% * 0.5193% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.29, support = 2.76, residual support = 6.87: O HA LYS+ 109 - HN LYS+ 109 2.92 +/- 0.02 99.836% * 95.4935% (0.29 2.76 6.87) = 99.998% kept HA THR 111 - HN LYS+ 109 8.56 +/- 0.35 0.163% * 0.9120% (0.38 0.02 0.02) = 0.002% HB THR 62 - HN LYS+ 109 41.27 +/-10.21 0.000% * 1.1364% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HN LYS+ 109 37.88 +/- 5.96 0.000% * 1.1164% (0.47 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 109 44.98 +/-10.65 0.000% * 0.3885% (0.16 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 35.31 +/- 9.44 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% HA LEU 71 - HN LYS+ 109 47.76 +/- 9.58 0.000% * 0.5544% (0.23 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 46.21 +/- 9.35 0.000% * 0.1995% (0.08 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 1.6, residual support = 4.2: T HN ARG+ 110 - HN LYS+ 109 4.56 +/- 0.01 99.991% * 96.8865% (0.47 1.60 4.20) = 100.000% kept HN GLU- 98 - HN LYS+ 109 30.03 +/- 5.64 0.004% * 1.2187% (0.48 0.02 0.02) = 0.000% HN SER 95 - HN LYS+ 109 34.45 +/- 7.97 0.002% * 0.5022% (0.20 0.02 0.02) = 0.000% HN ALA 13 - HN LYS+ 109 34.32 +/- 7.28 0.002% * 0.4584% (0.18 0.02 0.02) = 0.000% T HN LEU 50 - HN LYS+ 109 42.88 +/- 7.69 0.000% * 0.5945% (0.23 0.02 0.02) = 0.000% T HN VAL 4 - HN LYS+ 109 50.49 +/- 7.38 0.000% * 0.3396% (0.13 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.256, support = 0.867, residual support = 0.428: HB2 ASP- 52 - HN ASP- 54 3.93 +/- 0.81 39.526% * 56.4824% (0.51 1.72 0.85) = 50.410% kept O HB3 PHE 91 - HN PHE 91 3.50 +/- 0.09 59.235% * 37.0684% (0.15 3.79 51.52) = 49.580% HE2 LYS+ 58 - HN ASP- 54 7.56 +/- 0.87 0.733% * 0.2583% (0.20 0.02 0.02) = 0.004% HD3 ARG+ 47 - HN PHE 91 9.32 +/- 0.96 0.233% * 0.7696% (0.59 0.02 0.02) = 0.004% HE2 LYS+ 58 - HN LEU 71 9.72 +/- 1.50 0.203% * 0.1081% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LEU 71 13.17 +/- 1.70 0.034% * 0.1794% (0.14 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 71 14.28 +/- 0.92 0.016% * 0.2749% (0.21 0.02 0.02) = 0.000% HB2 TYR 100 - HN PHE 91 18.51 +/- 3.17 0.005% * 0.7248% (0.56 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 54 18.63 +/- 0.30 0.003% * 0.7422% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN PHE 91 19.86 +/- 1.57 0.002% * 0.4445% (0.34 0.02 0.02) = 0.000% HB2 ASP- 52 - HN PHE 91 21.18 +/- 1.31 0.001% * 0.6811% (0.53 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 71 18.66 +/- 0.53 0.003% * 0.3106% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 54 21.20 +/- 1.26 0.001% * 0.4287% (0.33 0.02 0.02) = 0.000% HB3 PHE 91 - HN ASP- 54 19.97 +/- 1.41 0.002% * 0.1888% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN PHE 91 21.66 +/- 1.26 0.001% * 0.2678% (0.21 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 32.56 +/- 5.97 0.000% * 0.2925% (0.23 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 54 32.35 +/- 2.93 0.000% * 0.6989% (0.54 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 24.20 +/- 1.51 0.001% * 0.0790% (0.06 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 2 structures by 0.03 A, kept. Peak 532 (4.51, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.0741, support = 2.33, residual support = 31.8: O HA PHE 91 - HN PHE 91 2.90 +/- 0.04 77.055% * 28.1182% (0.12 3.77 51.52) = 61.754% kept O HA ASP- 90 - HN PHE 91 3.59 +/- 0.11 21.963% * 61.0763% (0.42 2.36 14.44) = 38.233% HA ASP- 93 - HN PHE 91 7.18 +/- 0.58 0.393% * 0.7533% (0.61 0.02 0.02) = 0.008% HA ALA 13 - HN PHE 91 7.68 +/- 1.39 0.416% * 0.1878% (0.15 0.02 0.02) = 0.002% HB THR 11 - HN PHE 91 9.95 +/- 1.07 0.059% * 0.7270% (0.59 0.02 0.02) = 0.001% HA THR 14 - HN PHE 91 11.57 +/- 1.16 0.023% * 0.6534% (0.53 0.02 0.02) = 0.000% HA MET 96 - HN PHE 91 13.94 +/- 1.51 0.009% * 0.7384% (0.59 0.02 0.02) = 0.000% HA PRO 23 - HN LEU 71 11.14 +/- 0.19 0.024% * 0.1480% (0.12 0.02 0.02) = 0.000% HA SER 45 - HN PHE 91 11.61 +/- 0.86 0.021% * 0.1677% (0.13 0.02 0.02) = 0.000% HA THR 62 - HN LEU 71 11.58 +/- 0.38 0.020% * 0.1599% (0.13 0.02 2.13) = 0.000% HB THR 11 - HN ASP- 54 15.96 +/- 0.69 0.003% * 0.7010% (0.56 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 54 17.78 +/- 0.79 0.002% * 0.6301% (0.51 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 18.55 +/- 1.10 0.001% * 0.4990% (0.40 0.02 0.02) = 0.000% HA THR 62 - HN PHE 91 18.12 +/- 1.17 0.001% * 0.3963% (0.32 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 16.39 +/- 0.40 0.002% * 0.1811% (0.15 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 18.87 +/- 0.39 0.001% * 0.3536% (0.28 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 19.24 +/- 0.31 0.001% * 0.3822% (0.31 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 18.18 +/- 0.87 0.001% * 0.1811% (0.15 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 54 25.04 +/- 1.54 0.000% * 0.7264% (0.58 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 19.39 +/- 1.47 0.001% * 0.1438% (0.12 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 17.10 +/- 0.23 0.002% * 0.0758% (0.06 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 23.09 +/- 0.63 0.000% * 0.2934% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 22.92 +/- 0.64 0.000% * 0.1878% (0.15 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 23.20 +/- 0.33 0.000% * 0.1617% (0.13 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 54 31.02 +/- 2.36 0.000% * 0.7120% (0.57 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 26.59 +/- 0.58 0.000% * 0.2637% (0.21 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 28.02 +/- 2.02 0.000% * 0.3040% (0.24 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 21.58 +/- 0.48 0.000% * 0.0677% (0.05 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 29.19 +/- 0.83 0.000% * 0.3667% (0.30 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 26.85 +/- 1.07 0.000% * 0.2088% (0.17 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 31.57 +/- 3.70 0.000% * 0.2980% (0.24 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 25.15 +/- 1.41 0.000% * 0.0602% (0.05 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 27.06 +/- 0.32 0.000% * 0.0758% (0.06 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) HN LEU 71 - HN LEU 71 (0.03) Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.258, support = 2.77, residual support = 20.8: O HB3 ASP- 54 - HN ASP- 54 3.14 +/- 0.25 42.440% * 66.0488% (0.42 4.56 34.23) = 60.783% kept HB3 ASP- 90 - HN PHE 91 2.97 +/- 0.52 57.165% * 31.6361% (0.34 2.70 14.44) = 39.216% HB3 ASP- 63 - HN LEU 71 7.06 +/- 0.35 0.360% * 0.0626% (0.09 0.02 8.08) = 0.000% QB ASP- 15 - HN PHE 91 12.78 +/- 1.33 0.009% * 0.3817% (0.56 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 15.36 +/- 1.77 0.004% * 0.3681% (0.54 0.02 0.02) = 0.000% HB3 ASP- 30 - HN LEU 71 11.67 +/- 0.41 0.016% * 0.0515% (0.08 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 17.48 +/- 0.73 0.001% * 0.2257% (0.33 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 54 18.18 +/- 0.57 0.001% * 0.1497% (0.22 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 91 20.82 +/- 1.12 0.000% * 0.3003% (0.44 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 18.34 +/- 0.80 0.001% * 0.1212% (0.18 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 91 21.93 +/- 1.29 0.000% * 0.1552% (0.23 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 21.60 +/- 0.53 0.000% * 0.1231% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.10 +/- 1.14 0.000% * 0.1540% (0.23 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 25.35 +/- 0.86 0.000% * 0.1276% (0.19 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.13 +/- 0.80 0.000% * 0.0945% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 4.12, residual support = 51.5: QD PHE 91 - HN PHE 91 2.84 +/- 0.38 99.994% * 96.9692% (0.32 4.12 51.52) = 100.000% kept QD PHE 91 - HN ASP- 54 15.98 +/- 1.11 0.005% * 0.4540% (0.31 0.02 0.02) = 0.000% QD PHE 91 - HN LEU 71 20.41 +/- 1.12 0.001% * 0.1900% (0.13 0.02 0.02) = 0.000% HD1 TRP 117 - HN PHE 91 59.21 +/- 9.09 0.000% * 0.8869% (0.60 0.02 0.02) = 0.000% HD1 TRP 117 - HN ASP- 54 71.06 +/- 8.38 0.000% * 0.8553% (0.58 0.02 0.02) = 0.000% HD1 TRP 117 - HN LEU 71 73.50 +/-10.15 0.000% * 0.3579% (0.24 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 61.31 +/- 9.49 0.000% * 0.1211% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 73.37 +/- 9.06 0.000% * 0.1168% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 75.71 +/- 9.75 0.000% * 0.0489% (0.03 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.156, support = 5.54, residual support = 22.8: T HN ASP- 55 - HN ASP- 54 1.90 +/- 0.05 63.061% * 40.8615% (0.22 7.81 32.10) = 70.991% kept T HN ASP- 70 - HN LEU 71 2.34 +/- 0.02 18.329% * 57.2072% (0.24 10.00 68.77) = 28.888% HN ASP- 90 - HN PHE 91 2.62 +/- 0.59 17.803% * 0.2416% (0.51 0.02 14.44) = 0.118% HN ASP- 52 - HN ASP- 54 4.05 +/- 0.36 0.807% * 0.1251% (0.26 0.02 0.85) = 0.003% HN ASP- 52 - HN LEU 71 13.11 +/- 0.65 0.001% * 0.0523% (0.11 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 54 17.58 +/- 0.54 0.000% * 0.2734% (0.57 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 19.75 +/- 0.97 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% T HN ASP- 55 - HN PHE 91 18.14 +/- 1.09 0.000% * 0.1086% (0.23 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 19.13 +/- 1.21 0.000% * 0.1297% (0.27 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 22.38 +/- 5.36 0.000% * 0.0804% (0.17 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 16.85 +/- 0.65 0.000% * 0.0438% (0.09 0.02 0.02) = 0.000% T HN ASP- 70 - HN PHE 91 27.80 +/- 1.12 0.000% * 0.2835% (0.59 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 27.20 +/- 1.02 0.000% * 0.0975% (0.20 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 35.26 +/- 3.79 0.000% * 0.0776% (0.16 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 40.86 +/- 8.18 0.000% * 0.0644% (0.13 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 36.46 +/- 5.81 0.000% * 0.0325% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 51.68 +/- 7.31 0.000% * 0.0621% (0.13 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 54.30 +/- 9.53 0.000% * 0.0260% (0.05 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.308, support = 0.0118, residual support = 0.0118: HA GLN 49 - HN ASP- 54 11.38 +/- 0.24 44.333% * 40.7249% (0.52 0.02 0.02) = 58.814% kept HA GLN 49 - HN LEU 71 11.44 +/- 0.40 43.140% * 17.0428% (0.22 0.02 0.02) = 23.951% HA GLN 49 - HN PHE 91 14.27 +/- 1.07 12.527% * 42.2323% (0.54 0.02 0.02) = 17.235% Distance limit 5.50 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.115, support = 4.22, residual support = 107.0: QD1 LEU 71 - HN LEU 71 2.87 +/- 0.74 62.426% * 40.2334% (0.20 7.17 181.81) = 58.844% kept O HB3 LEU 71 - HN LEU 71 3.29 +/- 0.51 32.353% * 54.2511% (0.24 7.81 181.81) = 41.122% QB ARG+ 78 - HN ASP- 54 4.20 +/- 0.41 4.898% * 0.2904% (0.51 0.02 0.02) = 0.033% QG2 THR 10 - HN ASP- 54 7.28 +/- 0.50 0.172% * 0.1104% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 54 8.79 +/- 0.64 0.060% * 0.2264% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 71 9.55 +/- 0.73 0.034% * 0.0947% (0.17 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 14.12 +/- 0.79 0.004% * 0.2680% (0.47 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 14.49 +/- 0.64 0.003% * 0.3318% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HN PHE 91 12.38 +/- 0.55 0.007% * 0.1145% (0.20 0.02 0.02) = 0.000% HB2 LEU 61 - HN LEU 71 9.88 +/- 0.55 0.026% * 0.0216% (0.04 0.02 0.02) = 0.000% QB ARG+ 78 - HN PHE 91 15.25 +/- 0.78 0.002% * 0.3011% (0.53 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 71 13.61 +/- 0.30 0.004% * 0.1215% (0.21 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 15.98 +/- 0.93 0.002% * 0.1398% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 91 32.23 +/- 8.04 0.001% * 0.2899% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN PHE 91 19.02 +/- 1.29 0.001% * 0.2347% (0.41 0.02 0.02) = 0.000% QD1 LEU 71 - HN PHE 91 19.91 +/- 1.42 0.000% * 0.2780% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.002% * 0.0462% (0.08 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 15.09 +/- 0.30 0.002% * 0.0516% (0.09 0.02 0.02) = 0.000% HB2 LEU 37 - HN PHE 91 20.83 +/- 0.86 0.000% * 0.3350% (0.59 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 19.11 +/- 0.45 0.001% * 0.1352% (0.24 0.02 0.02) = 0.000% HB2 LEU 61 - HN PHE 91 16.56 +/- 1.07 0.001% * 0.0536% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 91 22.49 +/- 1.20 0.000% * 0.3441% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 22.76 +/- 0.58 0.000% * 0.3340% (0.58 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 23.35 +/- 0.68 0.000% * 0.3230% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN PHE 91 24.26 +/- 0.88 0.000% * 0.3464% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 17.07 +/- 0.94 0.001% * 0.0312% (0.05 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 21.22 +/- 1.24 0.000% * 0.0608% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 22.61 +/- 0.94 0.000% * 0.0773% (0.13 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 19.19 +/- 0.72 0.001% * 0.0245% (0.04 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 23.16 +/- 1.55 0.000% * 0.0586% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 25.21 +/- 0.70 0.000% * 0.0745% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 41.53 +/- 6.86 0.000% * 0.2796% (0.49 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 43.79 +/- 8.59 0.000% * 0.1170% (0.20 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.236, support = 7.43, residual support = 181.8: O HB2 LEU 71 - HN LEU 71 2.76 +/- 0.45 86.507% * 94.8614% (0.24 7.43 181.81) = 99.971% kept HB3 GLN 56 - HN ASP- 54 4.08 +/- 0.43 13.422% * 0.1758% (0.16 0.02 5.63) = 0.029% HB2 MET 46 - HN PHE 91 12.83 +/- 0.65 0.013% * 0.4243% (0.39 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 14.40 +/- 0.63 0.006% * 0.6103% (0.56 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 11.11 +/- 0.14 0.027% * 0.0903% (0.08 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 15.07 +/- 1.11 0.005% * 0.4592% (0.42 0.02 0.02) = 0.000% HB3 GLU- 36 - HN PHE 91 16.08 +/- 0.83 0.003% * 0.2237% (0.21 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 15.24 +/- 0.72 0.004% * 0.0736% (0.07 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.65 +/- 0.32 0.001% * 0.4091% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HN PHE 91 22.95 +/- 1.24 0.000% * 0.6329% (0.59 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 18.85 +/- 0.42 0.001% * 0.1712% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 15.23 +/- 0.55 0.004% * 0.0463% (0.04 0.02 0.02) = 0.000% HB3 GLU- 19 - HN PHE 91 23.04 +/- 0.75 0.000% * 0.4762% (0.44 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 17.73 +/- 0.67 0.002% * 0.0903% (0.08 0.02 0.02) = 0.000% HB3 GLN 56 - HN PHE 91 19.76 +/- 1.21 0.001% * 0.1823% (0.17 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.19 +/- 0.55 0.001% * 0.1922% (0.18 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 20.80 +/- 0.39 0.001% * 0.2157% (0.20 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 21.16 +/- 0.62 0.001% * 0.2157% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 22.71 +/- 0.73 0.000% * 0.1149% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 23.08 +/- 0.31 0.000% * 0.1108% (0.10 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 28.51 +/- 0.83 0.000% * 0.2237% (0.21 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.203, support = 4.75, residual support = 44.0: HN LEU 68 - HN LEU 71 4.55 +/- 0.08 50.047% * 92.8534% (0.20 4.78 44.21) = 99.467% kept HN GLU- 89 - HN PHE 91 4.73 +/- 0.72 45.216% * 0.4739% (0.25 0.02 0.02) = 0.459% HN ASN 12 - HN PHE 91 7.16 +/- 0.85 4.430% * 0.7457% (0.39 0.02 2.51) = 0.071% HN GLU- 60 - HN LEU 71 11.99 +/- 0.60 0.164% * 0.4035% (0.21 0.02 0.02) = 0.001% HN GLU- 60 - HN ASP- 54 14.11 +/- 0.33 0.057% * 0.9642% (0.51 0.02 0.02) = 0.001% HN ASN 12 - HN ASP- 54 15.33 +/- 0.55 0.036% * 0.7191% (0.38 0.02 0.02) = 0.001% HN GLU- 60 - HN PHE 91 16.58 +/- 1.53 0.025% * 0.9999% (0.53 0.02 0.02) = 0.001% HN LEU 68 - HN ASP- 54 17.52 +/- 0.53 0.016% * 0.9284% (0.49 0.02 0.02) = 0.000% HN GLU- 89 - HN ASP- 54 22.12 +/- 1.16 0.004% * 0.4570% (0.24 0.02 0.02) = 0.000% HN LEU 68 - HN PHE 91 25.93 +/- 1.05 0.002% * 0.9628% (0.51 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 71 22.24 +/- 0.41 0.004% * 0.3009% (0.16 0.02 0.02) = 0.000% HN GLU- 89 - HN LEU 71 29.18 +/- 1.27 0.001% * 0.1912% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.768, support = 0.671, residual support = 0.67: HA LYS+ 69 - HN VAL 73 3.70 +/- 0.56 98.441% * 84.9535% (0.77 0.67 0.67) = 99.950% kept HA ASP- 75 - HN VAL 73 8.12 +/- 0.73 1.020% * 3.0046% (0.91 0.02 0.02) = 0.037% HA LYS+ 66 - HN VAL 73 10.49 +/- 0.35 0.288% * 2.3167% (0.70 0.02 0.02) = 0.008% HA ASN 29 - HN VAL 73 12.82 +/- 0.65 0.106% * 2.0823% (0.63 0.02 0.02) = 0.003% HA ASP- 55 - HN VAL 73 14.55 +/- 0.61 0.042% * 2.6295% (0.80 0.02 0.02) = 0.001% HA ALA 65 - HN VAL 73 12.88 +/- 0.53 0.093% * 0.9356% (0.28 0.02 0.02) = 0.001% HA VAL 82 - HN VAL 73 19.13 +/- 0.72 0.009% * 1.3591% (0.41 0.02 0.02) = 0.000% HA SER 95 - HN VAL 73 31.13 +/- 3.10 0.001% * 2.7187% (0.82 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.736, support = 3.62, residual support = 57.0: O HB VAL 73 - HN VAL 73 2.44 +/- 0.19 99.802% * 96.3543% (0.74 3.62 56.98) = 99.999% kept HB3 LYS+ 58 - HN VAL 73 7.58 +/- 0.74 0.151% * 0.6154% (0.85 0.02 0.02) = 0.001% QD LYS+ 66 - HN VAL 73 10.19 +/- 0.24 0.021% * 0.3499% (0.48 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 73 11.45 +/- 0.86 0.011% * 0.3237% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 73 12.12 +/- 0.36 0.007% * 0.4617% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN VAL 73 15.34 +/- 1.02 0.002% * 0.3499% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN VAL 73 15.73 +/- 0.40 0.002% * 0.4034% (0.56 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 73 13.86 +/- 0.75 0.003% * 0.1026% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN VAL 73 16.91 +/- 1.15 0.001% * 0.2269% (0.31 0.02 0.02) = 0.000% HB3 LEU 37 - HN VAL 73 20.51 +/- 0.67 0.000% * 0.5326% (0.74 0.02 0.02) = 0.000% QD LYS+ 92 - HN VAL 73 24.18 +/- 2.39 0.000% * 0.1481% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 75.41 +/- 7.49 0.000% * 0.1316% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 7 chemical-shift based assignments, quality = 0.632, support = 3.9, residual support = 57.0: QG1 VAL 73 - HN VAL 73 2.46 +/- 0.46 99.141% * 97.6605% (0.63 3.90 56.98) = 99.999% kept QD1 LEU 7 - HN VAL 73 6.17 +/- 0.54 0.850% * 0.1278% (0.16 0.02 0.02) = 0.001% QG2 VAL 38 - HN VAL 73 15.21 +/- 0.47 0.003% * 0.6331% (0.80 0.02 0.02) = 0.000% QG1 VAL 39 - HN VAL 73 14.95 +/- 0.52 0.003% * 0.5014% (0.63 0.02 0.02) = 0.000% QD1 LEU 37 - HN VAL 73 16.47 +/- 1.04 0.002% * 0.1625% (0.20 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 73 26.00 +/- 3.74 0.000% * 0.5014% (0.63 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 73 53.40 +/- 6.54 0.000% * 0.4132% (0.52 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 4.26, residual support = 56.9: QG2 VAL 73 - HN VAL 73 3.68 +/- 0.17 85.705% * 94.2404% (0.23 4.26 56.98) = 99.893% kept QD1 LEU 61 - HN VAL 73 5.82 +/- 1.17 10.831% * 0.6048% (0.31 0.02 0.02) = 0.081% QD1 ILE 79 - HN VAL 73 6.75 +/- 0.76 2.738% * 0.4930% (0.26 0.02 0.02) = 0.017% QG2 ILE 48 - HN VAL 73 10.00 +/- 0.67 0.231% * 1.4810% (0.77 0.02 0.02) = 0.004% QD2 LEU 35 - HN VAL 73 11.25 +/- 0.46 0.108% * 1.5901% (0.82 0.02 0.02) = 0.002% QG2 VAL 4 - HN VAL 73 10.46 +/- 0.65 0.186% * 0.4930% (0.26 0.02 0.02) = 0.001% QG1 VAL 4 - HN VAL 73 11.03 +/- 0.57 0.130% * 0.6048% (0.31 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 73 12.19 +/- 0.84 0.071% * 0.4930% (0.26 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.71, residual support = 17.2: O HA2 GLY 72 - HN VAL 73 3.18 +/- 0.40 100.000% *100.0000% (0.80 3.71 17.17) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 3.25, residual support = 18.2: HB3 LEU 68 - HN VAL 73 4.36 +/- 0.38 98.456% * 97.0025% (0.90 3.25 18.24) = 99.992% kept QG2 THR 2 - HN VAL 73 10.05 +/- 1.33 0.824% * 0.6080% (0.92 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN VAL 73 12.72 +/- 0.47 0.186% * 0.5764% (0.87 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN VAL 73 12.80 +/- 0.43 0.174% * 0.5973% (0.90 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 73 12.12 +/- 0.36 0.247% * 0.2082% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN VAL 73 15.49 +/- 0.60 0.058% * 0.2287% (0.35 0.02 0.02) = 0.000% QG2 THR 14 - HN VAL 73 18.67 +/- 1.44 0.019% * 0.6094% (0.92 0.02 0.02) = 0.000% QG2 THR 11 - HN VAL 73 16.79 +/- 0.68 0.035% * 0.1694% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 3.95, residual support = 57.0: O HA VAL 73 - HN VAL 73 2.83 +/- 0.10 100.000% * 99.8434% (0.92 3.95 56.98) = 100.000% kept HB2 PHE 16 - HN VAL 73 23.83 +/- 0.96 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.14, residual support = 35.3: QE TYR 5 - HN VAL 73 3.46 +/- 0.87 100.000% *100.0000% (0.70 4.14 35.28) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.71, residual support = 17.2: O HA1 GLY 72 - HN VAL 73 3.34 +/- 0.27 99.991% * 98.7731% (0.91 3.71 17.17) = 100.000% kept HA LYS+ 34 - HN VAL 73 16.42 +/- 0.49 0.008% * 0.2408% (0.41 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 22.74 +/- 1.06 0.001% * 0.0941% (0.16 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 73 67.13 +/- 8.22 0.000% * 0.4816% (0.82 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 78.85 +/- 8.27 0.000% * 0.4104% (0.70 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 2.53, residual support = 4.48: HB2 LEU 71 - HN VAL 73 3.63 +/- 0.67 98.556% * 97.9968% (0.92 2.53 4.48) = 99.998% kept HB2 LYS+ 66 - HN VAL 73 8.09 +/- 0.39 1.151% * 0.1195% (0.14 0.02 0.02) = 0.001% HB3 GLN 56 - HN VAL 73 12.25 +/- 0.70 0.105% * 0.3183% (0.38 0.02 0.02) = 0.000% HG3 PRO 23 - HN VAL 73 11.45 +/- 0.24 0.155% * 0.1724% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - HN VAL 73 17.32 +/- 0.87 0.013% * 0.6715% (0.80 0.02 0.02) = 0.000% HB2 MET 46 - HN VAL 73 18.53 +/- 0.75 0.008% * 0.3768% (0.45 0.02 0.02) = 0.000% HB3 GLU- 36 - HN VAL 73 17.58 +/- 0.77 0.011% * 0.1724% (0.20 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 73 25.09 +/- 3.10 0.001% * 0.1724% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.401, support = 1.03, residual support = 2.69: HB3 LEU 71 - HN VAL 73 4.23 +/- 0.98 69.617% * 34.5436% (0.67 1.71 4.48) = 60.030% kept QD1 LEU 71 - HN VAL 73 5.11 +/- 0.43 25.641% * 62.3910% (0.89 2.32 4.48) = 39.934% HB3 LYS+ 58 - HN VAL 73 7.58 +/- 0.74 2.456% * 0.3313% (0.55 0.02 0.02) = 0.020% QB ARG+ 78 - HN VAL 73 10.60 +/- 0.28 0.389% * 0.5142% (0.85 0.02 0.02) = 0.005% HB2 LEU 61 - HN VAL 73 9.90 +/- 0.98 0.498% * 0.3378% (0.56 0.02 0.02) = 0.004% HB3 LYS+ 66 - HN VAL 73 9.72 +/- 0.43 0.571% * 0.2090% (0.35 0.02 0.02) = 0.003% QB GLU- 3 - HN VAL 73 10.61 +/- 0.74 0.561% * 0.0975% (0.16 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 73 12.12 +/- 0.36 0.168% * 0.1660% (0.27 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN VAL 73 16.11 +/- 1.11 0.033% * 0.3826% (0.63 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN VAL 73 14.95 +/- 0.64 0.053% * 0.2290% (0.38 0.02 0.02) = 0.000% HB2 LEU 37 - HN VAL 73 18.91 +/- 0.70 0.012% * 0.2711% (0.45 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 73 43.26 +/- 7.28 0.000% * 0.5269% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 13 chemical-shift based assignments, quality = 0.701, support = 3.24, residual support = 18.2: HB2 LEU 68 - HN VAL 73 4.36 +/- 0.78 74.949% * 93.7930% (0.70 3.25 18.24) = 99.768% kept HG LEU 68 - HN VAL 73 5.74 +/- 0.78 23.662% * 0.6555% (0.80 0.02 18.24) = 0.220% HB2 MET 26 - HN VAL 73 9.59 +/- 0.50 0.672% * 0.6555% (0.80 0.02 0.02) = 0.006% HG2 GLU- 3 - HN VAL 73 12.30 +/- 1.74 0.218% * 0.6976% (0.85 0.02 0.02) = 0.002% HG3 GLU- 3 - HN VAL 73 12.21 +/- 1.40 0.206% * 0.6976% (0.85 0.02 0.02) = 0.002% HG2 PRO 23 - HN VAL 73 12.80 +/- 0.29 0.118% * 0.3388% (0.41 0.02 0.02) = 0.001% HG2 GLN 49 - HN VAL 73 13.11 +/- 1.02 0.123% * 0.1884% (0.23 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 73 17.74 +/- 1.16 0.019% * 0.5775% (0.70 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 73 19.28 +/- 0.79 0.011% * 0.6555% (0.80 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 73 17.96 +/- 1.09 0.017% * 0.1682% (0.20 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 73 23.91 +/- 0.80 0.003% * 0.6555% (0.80 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 73 28.60 +/- 3.17 0.001% * 0.4278% (0.52 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 73 31.18 +/- 3.94 0.001% * 0.4889% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.824, support = 2.4, residual support = 18.2: HA LEU 68 - HN VAL 73 3.94 +/- 0.37 97.950% * 94.0542% (0.82 2.40 18.24) = 99.981% kept HB3 SER 67 - HN VAL 73 7.74 +/- 0.44 2.010% * 0.8430% (0.89 0.02 0.02) = 0.018% HA LYS+ 33 - HN VAL 73 16.46 +/- 0.59 0.020% * 0.3278% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN VAL 73 20.65 +/- 0.52 0.005% * 0.8562% (0.90 0.02 0.02) = 0.000% HB THR 41 - HN VAL 73 22.42 +/- 0.97 0.003% * 0.8263% (0.87 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 73 23.28 +/- 0.67 0.002% * 0.7834% (0.82 0.02 0.02) = 0.000% HA VAL 38 - HN VAL 73 20.43 +/- 0.52 0.006% * 0.2696% (0.28 0.02 0.02) = 0.000% QB SER 95 - HN VAL 73 27.45 +/- 3.05 0.001% * 0.8263% (0.87 0.02 0.02) = 0.000% HD2 PRO 17 - HN VAL 73 22.91 +/- 0.74 0.003% * 0.1945% (0.20 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 73 46.20 +/- 7.57 0.000% * 0.8658% (0.91 0.02 0.02) = 0.000% QB SER 103 - HN VAL 73 33.14 +/- 4.21 0.000% * 0.1530% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.84, residual support = 66.2: O HA SER 45 - HN MET 46 2.98 +/- 0.10 99.435% * 98.0506% (0.97 5.84 66.21) = 99.999% kept HA THR 41 - HN MET 46 7.51 +/- 0.63 0.449% * 0.2657% (0.76 0.02 7.26) = 0.001% HA PHE 91 - HN MET 46 12.67 +/- 0.67 0.018% * 0.3289% (0.95 0.02 0.02) = 0.000% HA ASP- 93 - HN MET 46 11.95 +/- 1.32 0.034% * 0.1186% (0.34 0.02 0.02) = 0.000% HB THR 11 - HN MET 46 13.09 +/- 1.01 0.018% * 0.1692% (0.49 0.02 0.02) = 0.000% HA MET 96 - HN MET 46 13.62 +/- 2.99 0.031% * 0.0867% (0.25 0.02 0.02) = 0.000% HA TYR 100 - HN MET 46 16.37 +/- 3.11 0.007% * 0.1968% (0.57 0.02 0.02) = 0.000% HA LYS+ 20 - HN MET 46 18.49 +/- 0.35 0.002% * 0.3408% (0.98 0.02 0.02) = 0.000% HB THR 10 - HN MET 46 15.53 +/- 0.15 0.005% * 0.1073% (0.31 0.02 0.02) = 0.000% HA PRO 23 - HN MET 46 22.21 +/- 0.28 0.001% * 0.3355% (0.97 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 7.29, residual support = 123.1: O HB2 MET 46 - HN MET 46 2.48 +/- 0.11 99.252% * 97.9735% (0.57 7.30 123.15) = 99.997% kept HB3 GLU- 36 - HN MET 46 5.66 +/- 0.25 0.732% * 0.4115% (0.87 0.02 0.02) = 0.003% HB2 LYS+ 33 - HN MET 46 11.89 +/- 0.48 0.009% * 0.4702% (0.99 0.02 0.02) = 0.000% QG MET 102 - HN MET 46 18.41 +/- 4.03 0.005% * 0.0732% (0.15 0.02 0.02) = 0.000% HG3 PRO 23 - HN MET 46 20.11 +/- 0.33 0.000% * 0.4115% (0.87 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 46 17.63 +/- 0.63 0.001% * 0.1618% (0.34 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 46 22.92 +/- 0.30 0.000% * 0.3799% (0.80 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 21.30 +/- 0.32 0.000% * 0.1183% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.36, residual support = 123.1: O HA MET 46 - HN MET 46 2.92 +/- 0.00 99.973% * 99.8668% (0.57 7.36 123.15) = 100.000% kept HA THR 11 - HN MET 46 11.47 +/- 0.24 0.027% * 0.1332% (0.28 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.81, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 8.01, residual support = 123.1: O HB3 MET 46 - HN MET 46 3.02 +/- 0.09 99.663% * 99.1876% (0.98 8.01 123.15) = 99.999% kept HB2 LEU 35 - HN MET 46 8.97 +/- 0.25 0.147% * 0.2192% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN MET 46 9.50 +/- 0.53 0.114% * 0.1133% (0.45 0.02 0.02) = 0.000% HG LEU 35 - HN MET 46 10.77 +/- 0.41 0.050% * 0.2192% (0.87 0.02 0.02) = 0.000% HB2 LEU 50 - HN MET 46 14.56 +/- 0.53 0.008% * 0.0862% (0.34 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 46 13.20 +/- 0.12 0.014% * 0.0483% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 46 17.29 +/- 0.61 0.003% * 0.0762% (0.30 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 23.43 +/- 0.45 0.000% * 0.0500% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 10.0, residual support = 66.2: T HN SER 45 - HN MET 46 2.15 +/- 0.25 99.939% * 99.6688% (0.95 10.00 66.21) = 100.000% kept HN GLU- 36 - HN MET 46 7.95 +/- 0.21 0.045% * 0.2034% (0.97 0.02 0.02) = 0.000% HN LEU 37 - HN MET 46 9.48 +/- 0.24 0.016% * 0.1278% (0.61 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 6.14, residual support = 66.2: HB3 SER 45 - HN MET 46 4.32 +/- 0.26 91.744% * 97.9499% (0.98 6.14 66.21) = 99.981% kept HB THR 41 - HN MET 46 7.14 +/- 0.88 5.588% * 0.1975% (0.61 0.02 7.26) = 0.012% HA LYS+ 33 - HN MET 46 9.33 +/- 0.48 1.028% * 0.2488% (0.76 0.02 0.02) = 0.003% HA VAL 39 - HN MET 46 9.75 +/- 0.41 0.733% * 0.2236% (0.69 0.02 3.48) = 0.002% QB SER 95 - HN MET 46 12.07 +/- 2.31 0.680% * 0.1975% (0.61 0.02 0.02) = 0.001% HA VAL 38 - HN MET 46 12.54 +/- 0.26 0.159% * 0.2236% (0.69 0.02 0.02) = 0.000% HA LEU 68 - HN MET 46 17.17 +/- 0.42 0.025% * 0.3191% (0.98 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 46 21.36 +/- 0.63 0.007% * 0.3005% (0.92 0.02 0.02) = 0.000% HB3 SER 27 - HN MET 46 16.31 +/- 0.41 0.033% * 0.0570% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 46 34.60 +/- 7.06 0.003% * 0.2824% (0.87 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.69, residual support = 123.1: HG2 MET 46 - HN MET 46 4.54 +/- 0.09 94.822% * 98.9643% (0.84 6.69 123.15) = 99.990% kept HG3 GLU- 36 - HN MET 46 7.92 +/- 0.44 3.698% * 0.1094% (0.31 0.02 0.02) = 0.004% HG2 GLN 49 - HN MET 46 9.83 +/- 0.67 0.996% * 0.3271% (0.92 0.02 0.02) = 0.003% QG GLU- 94 - HN MET 46 12.70 +/- 2.17 0.474% * 0.3420% (0.97 0.02 0.02) = 0.002% HG2 PRO 23 - HN MET 46 21.16 +/- 0.35 0.009% * 0.2573% (0.73 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.29, residual support = 19.6: HA VAL 43 - HN MET 46 2.65 +/- 0.23 99.997% * 99.7444% (0.61 5.29 19.64) = 100.000% kept HA2 GLY 59 - HN MET 46 15.68 +/- 0.52 0.003% * 0.2556% (0.41 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 565 (0.85, 7.25, 120.33 ppm): 11 chemical-shift based assignments, quality = 0.994, support = 4.99, residual support = 19.2: QG1 VAL 84 - HN MET 46 4.93 +/- 0.48 46.446% * 97.0177% (1.00 5.01 19.27) = 99.594% kept QG2 VAL 84 - HN MET 46 5.26 +/- 0.63 33.221% * 0.3241% (0.84 0.02 19.27) = 0.238% QG2 VAL 39 - HN MET 46 5.76 +/- 0.43 17.931% * 0.3804% (0.98 0.02 3.48) = 0.151% QG2 ILE 9 - HN MET 46 9.83 +/- 0.22 0.684% * 0.3846% (0.99 0.02 0.02) = 0.006% QD2 LEU 37 - HN MET 46 10.28 +/- 1.38 0.748% * 0.3107% (0.80 0.02 0.02) = 0.005% QG2 ILE 79 - HN MET 46 10.74 +/- 0.46 0.422% * 0.3107% (0.80 0.02 0.02) = 0.003% QD1 ILE 9 - HN MET 46 11.75 +/- 0.64 0.249% * 0.3872% (1.00 0.02 0.02) = 0.002% QD1 LEU 68 - HN MET 46 13.49 +/- 0.35 0.105% * 0.3366% (0.87 0.02 0.02) = 0.001% QD1 LEU 50 - HN MET 46 14.18 +/- 0.31 0.077% * 0.1889% (0.49 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 46 13.87 +/- 0.60 0.089% * 0.1079% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HN MET 46 17.04 +/- 0.68 0.027% * 0.2510% (0.65 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 2 structures by 0.07 A, kept. Peak 566 (0.98, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.598, support = 1.75, residual support = 4.35: QG2 THR 41 - HN MET 46 4.25 +/- 1.56 47.421% * 45.6227% (1.00 2.92 7.26) = 59.897% kept QG2 VAL 43 - HN MET 46 4.25 +/- 0.25 26.716% * 54.0972% (0.80 4.32 19.64) = 40.011% QG1 VAL 43 - HN MET 46 4.39 +/- 0.60 25.734% * 0.1286% (0.41 0.02 19.64) = 0.092% QG1 VAL 38 - HN MET 46 11.62 +/- 0.14 0.061% * 0.0966% (0.31 0.02 0.02) = 0.000% QG2 THR 106 - HN MET 46 24.54 +/- 5.30 0.067% * 0.0548% (0.18 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 2 structures by 0.35 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.99, residual support = 86.4: T HN ARG+ 47 - HN MET 46 4.49 +/- 0.04 100.000% *100.0000% (0.95 6.99 86.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.66, residual support = 66.2: HB2 SER 45 - HN MET 46 4.48 +/- 0.08 99.575% * 98.2298% (0.61 5.66 66.21) = 99.999% kept HB THR 106 - HN MET 46 28.75 +/- 6.53 0.166% * 0.1766% (0.31 0.02 0.02) = 0.000% HA LYS+ 34 - HN MET 46 12.48 +/- 0.30 0.217% * 0.0883% (0.15 0.02 0.02) = 0.000% HA THR 106 - HN MET 46 29.42 +/- 6.19 0.035% * 0.4962% (0.87 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 46 22.06 +/- 0.35 0.007% * 0.5130% (0.90 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 46 68.91 +/- 8.37 0.000% * 0.4962% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (4.83, 7.25, 120.33 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 49 - HN MET 46 11.16 +/- 0.14 56.048% * 16.7553% (0.34 0.02 0.02) = 43.809% HA ASN 12 - HN MET 46 13.77 +/- 0.20 15.967% * 46.4657% (0.95 0.02 0.02) = 34.610% HA THR 10 - HN MET 46 14.76 +/- 0.22 10.502% * 25.8432% (0.53 0.02 0.02) = 12.661% HA ILE 79 - HN MET 46 13.55 +/- 0.15 17.484% * 10.9359% (0.22 0.02 0.02) = 8.920% Peak unassigned. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 6.97, residual support = 26.2: T HN ASP- 44 - HN MET 46 4.02 +/- 0.15 99.904% * 99.5420% (0.90 6.97 26.18) = 100.000% kept HN LYS+ 92 - HN MET 46 13.09 +/- 0.75 0.092% * 0.1802% (0.57 0.02 0.02) = 0.000% HN ALA 24 - HN MET 46 22.74 +/- 0.28 0.003% * 0.0794% (0.25 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 46 36.07 +/- 7.25 0.001% * 0.1427% (0.45 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 51.02 +/- 7.50 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.912, support = 7.43, residual support = 181.8: O HB2 LEU 71 - HN LEU 71 2.76 +/- 0.45 86.261% * 98.4691% (0.91 7.43 181.81) = 99.989% kept HB3 GLN 56 - HN ASP- 54 4.08 +/- 0.43 13.350% * 0.0668% (0.23 0.02 5.63) = 0.011% HB3 GLU- 19 - HN GLU- 8 7.61 +/- 0.79 0.297% * 0.0481% (0.17 0.02 0.02) = 0.000% HG3 PRO 23 - HN LEU 71 11.11 +/- 0.14 0.027% * 0.0744% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 54 14.40 +/- 0.63 0.006% * 0.1942% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 12.36 +/- 0.26 0.013% * 0.0596% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 15.07 +/- 1.11 0.005% * 0.1569% (0.54 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 15.24 +/- 0.72 0.004% * 0.0912% (0.31 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 12.10 +/- 0.23 0.015% * 0.0205% (0.07 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 18.85 +/- 0.42 0.001% * 0.1514% (0.52 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 20.19 +/- 0.55 0.001% * 0.2142% (0.74 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 17.73 +/- 0.67 0.002% * 0.0744% (0.26 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 15.61 +/- 0.21 0.003% * 0.0340% (0.12 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 14.00 +/- 0.35 0.007% * 0.0167% (0.06 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 14.86 +/- 0.58 0.005% * 0.0167% (0.06 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.65 +/- 0.32 0.001% * 0.1110% (0.38 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 20.80 +/- 0.39 0.001% * 0.0545% (0.19 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 21.16 +/- 0.62 0.001% * 0.0545% (0.19 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 25.26 +/- 2.90 0.000% * 0.0468% (0.16 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 54 24.17 +/- 2.54 0.000% * 0.0343% (0.12 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 23.46 +/- 2.13 0.000% * 0.0105% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.621, support = 4.84, residual support = 122.6: QD1 LEU 71 - HN LEU 71 2.87 +/- 0.74 57.659% * 50.2113% (0.92 7.17 181.81) = 67.433% kept O HB3 LEU 71 - HN LEU 71 3.29 +/- 0.51 29.409% * 47.4469% (0.80 7.81 181.81) = 32.501% QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 3.578% * 0.6292% (0.06 1.30 2.56) = 0.052% QB ARG+ 78 - HN ASP- 54 4.20 +/- 0.41 4.286% * 0.1017% (0.67 0.02 0.02) = 0.010% QB ARG+ 78 - HN GLU- 8 4.28 +/- 0.23 4.141% * 0.0312% (0.20 0.02 7.37) = 0.003% HB3 LYS+ 66 - HN LEU 71 5.95 +/- 0.31 0.564% * 0.0349% (0.23 0.02 23.90) = 0.000% QG2 THR 10 - HN ASP- 54 7.28 +/- 0.50 0.149% * 0.0315% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 54 8.79 +/- 0.64 0.052% * 0.0634% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 71 9.55 +/- 0.73 0.029% * 0.0865% (0.57 0.02 0.02) = 0.000% HB2 LEU 61 - HN LEU 71 9.88 +/- 0.55 0.023% * 0.0628% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 8.61 +/- 0.38 0.058% * 0.0087% (0.06 0.02 1.59) = 0.000% QB ARG+ 78 - HN LEU 71 13.61 +/- 0.30 0.003% * 0.1388% (0.91 0.02 0.02) = 0.000% QD1 LEU 71 - HN GLU- 8 12.05 +/- 1.23 0.011% * 0.0314% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HN ASP- 54 14.12 +/- 0.79 0.003% * 0.1026% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 54 14.49 +/- 0.64 0.002% * 0.0890% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 8 11.62 +/- 0.38 0.009% * 0.0194% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LEU 71 15.98 +/- 0.93 0.001% * 0.1169% (0.77 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLU- 8 12.72 +/- 0.44 0.005% * 0.0273% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.002% * 0.0430% (0.28 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 15.09 +/- 0.30 0.002% * 0.0460% (0.30 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 12.56 +/- 0.34 0.006% * 0.0141% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLU- 8 14.65 +/- 0.43 0.002% * 0.0263% (0.17 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 19.11 +/- 0.45 0.000% * 0.0906% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 16.71 +/- 0.60 0.001% * 0.0389% (0.26 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 15.40 +/- 0.70 0.002% * 0.0203% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 17.60 +/- 0.50 0.001% * 0.0285% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 22.76 +/- 0.58 0.000% * 0.0857% (0.56 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 23.35 +/- 0.68 0.000% * 0.0663% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 21.41 +/- 0.65 0.000% * 0.0256% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 43.79 +/- 8.59 0.000% * 0.1397% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 19.42 +/- 0.30 0.000% * 0.0078% (0.05 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 41.53 +/- 6.86 0.000% * 0.1023% (0.67 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 38.50 +/- 5.61 0.000% * 0.0314% (0.21 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 2 structures by 0.02 A, kept. Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.118, support = 4.06, residual support = 32.1: HA ASP- 55 - HN ASP- 54 3.89 +/- 0.12 98.323% * 74.7228% (0.12 4.06 32.10) = 99.970% kept HB2 SER 27 - HN LEU 71 9.02 +/- 0.44 0.670% * 2.7671% (0.89 0.02 0.02) = 0.025% HB THR 62 - HN LEU 71 13.22 +/- 0.43 0.066% * 1.5085% (0.48 0.02 2.13) = 0.001% HA LEU 35 - HN GLU- 8 9.79 +/- 0.34 0.400% * 0.2417% (0.08 0.02 0.02) = 0.001% HA ASP- 55 - HN GLU- 8 9.95 +/- 0.32 0.369% * 0.1128% (0.04 0.02 0.02) = 0.001% HA VAL 82 - HN GLU- 8 12.90 +/- 0.13 0.075% * 0.3389% (0.11 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 71 16.12 +/- 0.29 0.020% * 1.0761% (0.35 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 54 17.33 +/- 0.48 0.013% * 1.1052% (0.35 0.02 0.02) = 0.000% HB2 SER 27 - HN GLU- 8 16.90 +/- 0.41 0.015% * 0.6216% (0.20 0.02 0.02) = 0.000% HA LEU 35 - HN ASP- 54 17.60 +/- 0.48 0.012% * 0.7884% (0.25 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 71 20.63 +/- 0.40 0.005% * 1.5085% (0.48 0.02 0.02) = 0.000% HB THR 62 - HN ASP- 54 19.89 +/- 0.69 0.006% * 1.1052% (0.35 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 54 22.03 +/- 0.44 0.003% * 2.0273% (0.65 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 71 17.73 +/- 0.63 0.012% * 0.5021% (0.16 0.02 0.02) = 0.000% HB THR 62 - HN GLU- 8 17.74 +/- 0.72 0.012% * 0.3389% (0.11 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 71 49.33 +/- 9.28 0.000% * 2.8105% (0.90 0.02 0.02) = 0.000% HA SER 95 - HN LEU 71 31.29 +/- 3.18 0.000% * 0.4424% (0.14 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 54 30.25 +/- 2.19 0.001% * 0.3241% (0.10 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 54 46.77 +/- 7.64 0.000% * 2.0591% (0.66 0.02 0.02) = 0.000% HA THR 111 - HN LEU 71 55.32 +/- 9.60 0.000% * 2.4872% (0.80 0.02 0.02) = 0.000% HA SER 95 - HN GLU- 8 28.42 +/- 1.90 0.001% * 0.0994% (0.03 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 54 52.73 +/- 7.71 0.000% * 1.8222% (0.58 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 8 43.33 +/- 6.09 0.000% * 0.6313% (0.20 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 8 49.48 +/- 6.24 0.000% * 0.5587% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 10.0, residual support = 66.7: T HN GLY 72 - HN LEU 71 2.39 +/- 0.09 99.980% * 99.4934% (0.91 10.00 66.72) = 100.000% kept HN LYS+ 33 - HN LEU 71 13.33 +/- 0.26 0.003% * 0.1218% (0.56 0.02 0.02) = 0.000% T HN GLY 72 - HN ASP- 54 14.03 +/- 0.60 0.003% * 0.1458% (0.67 0.02 0.02) = 0.000% T HN GLY 72 - HN GLU- 8 13.28 +/- 0.26 0.004% * 0.0447% (0.20 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 13.91 +/- 0.34 0.003% * 0.0274% (0.13 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 12.03 +/- 0.67 0.007% * 0.0089% (0.04 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 15.77 +/- 0.90 0.001% * 0.0291% (0.13 0.02 0.02) = 0.000% HN LYS+ 33 - HN ASP- 54 20.70 +/- 0.34 0.000% * 0.0892% (0.41 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 25.16 +/- 0.74 0.000% * 0.0397% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.822, support = 8.1, residual support = 181.1: QD2 LEU 71 - HN LEU 71 3.62 +/- 0.56 67.500% * 97.9030% (0.83 8.13 181.81) = 99.636% kept QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 28.839% * 0.8265% (0.04 1.30 2.56) = 0.359% HB3 LEU 50 - HN LEU 71 8.19 +/- 0.48 0.576% * 0.2407% (0.83 0.02 0.02) = 0.002% QB ALA 81 - HN GLU- 8 7.34 +/- 0.14 1.076% * 0.0541% (0.19 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 54 7.28 +/- 0.50 1.321% * 0.0413% (0.14 0.02 0.02) = 0.001% HB3 LEU 50 - HN ASP- 54 9.70 +/- 0.24 0.210% * 0.1764% (0.60 0.02 0.02) = 0.001% HB3 LEU 50 - HN GLU- 8 9.18 +/- 0.47 0.301% * 0.0541% (0.19 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 54 12.32 +/- 0.31 0.050% * 0.1764% (0.60 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 71 13.44 +/- 0.35 0.028% * 0.2407% (0.83 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 54 14.16 +/- 0.57 0.023% * 0.1764% (0.60 0.02 0.02) = 0.000% QD2 LEU 71 - HN GLU- 8 12.27 +/- 0.58 0.058% * 0.0541% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.017% * 0.0564% (0.19 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.56, residual support = 34.2: O HB3 ASP- 54 - HN ASP- 54 3.14 +/- 0.25 99.919% * 95.1970% (0.33 4.56 34.23) = 100.000% kept HB3 ASP- 54 - HN GLU- 8 11.86 +/- 0.45 0.037% * 0.1280% (0.10 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 15.36 +/- 1.77 0.010% * 0.2384% (0.19 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 17.48 +/- 0.73 0.004% * 0.5546% (0.44 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 18.34 +/- 0.80 0.003% * 0.5696% (0.45 0.02 0.02) = 0.000% QB ASP- 15 - HN GLU- 8 13.62 +/- 1.02 0.017% * 0.0731% (0.06 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 17.32 +/- 0.54 0.004% * 0.2280% (0.18 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 21.80 +/- 0.47 0.001% * 0.7437% (0.58 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 17.19 +/- 0.65 0.004% * 0.1700% (0.13 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.56 +/- 0.75 0.001% * 1.0151% (0.80 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.13 +/- 0.80 0.000% * 0.7570% (0.60 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.10 +/- 1.14 0.000% * 0.3254% (0.26 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.882, support = 7.86, residual support = 175.8: HG LEU 71 - HN LEU 71 2.58 +/- 0.30 69.285% * 89.1698% (0.91 8.13 181.81) = 96.679% kept QG2 ILE 79 - HN GLU- 8 3.21 +/- 0.57 26.537% * 7.9911% (0.20 3.25 6.42) = 3.318% QD1 ILE 9 - HN GLU- 8 5.15 +/- 1.18 2.886% * 0.0341% (0.14 0.02 5.52) = 0.002% QD1 LEU 68 - HN LEU 71 6.01 +/- 0.17 0.475% * 0.0909% (0.38 0.02 44.21) = 0.001% QD2 LEU 61 - HN LEU 71 7.15 +/- 0.79 0.212% * 0.0830% (0.35 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLU- 8 6.25 +/- 0.09 0.376% * 0.0398% (0.17 0.02 5.52) = 0.000% QG2 ILE 79 - HN ASP- 54 9.36 +/- 0.40 0.033% * 0.1606% (0.67 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 11.05 +/- 0.30 0.013% * 0.2193% (0.91 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLU- 8 8.34 +/- 0.34 0.068% * 0.0204% (0.08 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 54 10.30 +/- 0.29 0.019% * 0.0608% (0.25 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 54 12.20 +/- 0.42 0.007% * 0.1298% (0.54 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 8.89 +/- 0.43 0.045% * 0.0186% (0.08 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 54 12.27 +/- 1.23 0.008% * 0.1113% (0.46 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 13.86 +/- 1.14 0.003% * 0.1520% (0.63 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 14.63 +/- 0.31 0.002% * 0.1771% (0.74 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.08 +/- 0.39 0.007% * 0.0415% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN ASP- 54 13.24 +/- 0.36 0.004% * 0.0666% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 54 16.72 +/- 0.68 0.001% * 0.1606% (0.67 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.03 +/- 0.48 0.003% * 0.0493% (0.20 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 54 16.45 +/- 1.12 0.001% * 0.1239% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 54 17.55 +/- 1.02 0.001% * 0.1589% (0.66 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 54 16.82 +/- 0.60 0.001% * 0.1354% (0.56 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.87 +/- 0.40 0.001% * 0.1848% (0.77 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 18.67 +/- 0.55 0.001% * 0.2168% (0.90 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.88 +/- 0.67 0.001% * 0.1691% (0.70 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 13.11 +/- 1.14 0.005% * 0.0170% (0.07 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 14.81 +/- 1.20 0.002% * 0.0380% (0.16 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 71 17.15 +/- 0.65 0.001% * 0.0755% (0.31 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 16.03 +/- 0.68 0.001% * 0.0487% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 19.86 +/- 0.82 0.000% * 0.0553% (0.23 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.358, support = 4.88, residual support = 10.4: QD LYS+ 69 - HN LEU 71 3.81 +/- 0.08 59.113% * 79.6087% (0.38 5.17 11.00) = 94.518% kept QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 31.147% * 8.6106% (0.16 1.30 2.56) = 5.387% QD LYS+ 58 - HN ASP- 54 6.16 +/- 0.92 4.388% * 0.5479% (0.67 0.02 0.02) = 0.048% QD LYS+ 66 - HN LEU 71 6.90 +/- 0.21 1.690% * 0.4244% (0.52 0.02 23.90) = 0.014% QG2 THR 10 - HN ASP- 54 7.28 +/- 0.50 1.354% * 0.4307% (0.53 0.02 0.02) = 0.012% HB2 LEU 57 - HN ASP- 54 8.71 +/- 0.79 0.489% * 0.5300% (0.65 0.02 0.02) = 0.005% QD LYS+ 58 - HN LEU 71 9.75 +/- 1.31 0.340% * 0.7479% (0.92 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN ASP- 54 8.79 +/- 0.64 0.515% * 0.4263% (0.52 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN LEU 71 9.55 +/- 0.73 0.260% * 0.5819% (0.71 0.02 0.02) = 0.003% HB3 GLN 49 - HN ASP- 54 10.09 +/- 0.36 0.175% * 0.3331% (0.41 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLU- 8 10.59 +/- 0.35 0.132% * 0.1680% (0.21 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 71 13.19 +/- 0.41 0.035% * 0.4546% (0.56 0.02 0.02) = 0.000% HB3 GLN 49 - HN GLU- 8 10.80 +/- 0.27 0.114% * 0.1021% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.019% * 0.5879% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 8 11.62 +/- 0.38 0.075% * 0.1307% (0.16 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 71 15.93 +/- 0.51 0.011% * 0.7234% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 71 16.31 +/- 0.58 0.010% * 0.6919% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLU- 8 13.03 +/- 0.47 0.038% * 0.1554% (0.19 0.02 0.02) = 0.000% HB2 LEU 57 - HN GLU- 8 13.72 +/- 0.95 0.030% * 0.1625% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 54 17.21 +/- 0.37 0.007% * 0.5491% (0.67 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 71 19.17 +/- 0.43 0.004% * 0.7495% (0.92 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN GLU- 8 15.90 +/- 0.33 0.011% * 0.1684% (0.21 0.02 0.02) = 0.000% QD LYS+ 69 - HN ASP- 54 16.85 +/- 0.48 0.008% * 0.2258% (0.28 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLU- 8 14.88 +/- 0.19 0.017% * 0.0692% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 54 21.51 +/- 0.53 0.002% * 0.5069% (0.62 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 54 20.95 +/- 0.50 0.002% * 0.3109% (0.38 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 71 20.78 +/- 0.44 0.002% * 0.2313% (0.28 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLU- 8 16.46 +/- 0.60 0.009% * 0.0520% (0.06 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 8 18.72 +/- 0.35 0.004% * 0.0953% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 54 24.57 +/- 0.66 0.001% * 0.1695% (0.21 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 71 60.18 +/- 8.79 0.000% * 0.7429% (0.91 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 54 57.98 +/- 7.08 0.000% * 0.5443% (0.67 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 8 55.23 +/- 5.82 0.000% * 0.1669% (0.20 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 581 (2.91, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.886, support = 7.68, residual support = 68.6: HB2 ASP- 70 - HN LEU 71 3.45 +/- 0.41 37.595% * 96.7546% (0.89 7.69 68.77) = 99.749% kept O HB2 ASP- 54 - HN ASP- 54 3.14 +/- 0.37 61.291% * 0.1459% (0.52 0.02 34.23) = 0.245% HB2 ASP- 63 - HN LEU 71 7.30 +/- 0.67 0.541% * 0.2515% (0.89 0.02 8.08) = 0.004% HD3 ARG+ 74 - HN LEU 71 10.18 +/- 1.14 0.092% * 0.2554% (0.90 0.02 0.02) = 0.001% HB2 ASP- 30 - HN LEU 71 10.51 +/- 0.32 0.046% * 0.2515% (0.89 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASP- 54 8.41 +/- 0.80 0.210% * 0.0378% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 54 11.63 +/- 1.05 0.032% * 0.1871% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 71 10.29 +/- 1.43 0.082% * 0.0516% (0.18 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLU- 8 12.07 +/- 0.79 0.022% * 0.0574% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLU- 8 11.38 +/- 0.51 0.028% * 0.0447% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LEU 71 15.44 +/- 0.72 0.005% * 0.1892% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLU- 8 13.25 +/- 0.61 0.013% * 0.0525% (0.19 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 54 17.78 +/- 0.89 0.002% * 0.1712% (0.60 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LEU 71 18.00 +/- 0.87 0.002% * 0.1991% (0.70 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 15.09 +/- 0.42 0.005% * 0.0565% (0.20 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 54 18.81 +/- 0.66 0.001% * 0.1842% (0.65 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 54 19.05 +/- 0.54 0.001% * 0.1842% (0.65 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 16.05 +/- 1.03 0.004% * 0.0516% (0.18 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 16.98 +/- 0.54 0.003% * 0.0565% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 13.06 +/- 0.34 0.013% * 0.0116% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LEU 71 17.02 +/- 0.84 0.003% * 0.0516% (0.18 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 17.36 +/- 0.43 0.002% * 0.0565% (0.20 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 54 21.46 +/- 0.37 0.001% * 0.1842% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 17.37 +/- 0.42 0.002% * 0.0425% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 23.61 +/- 0.50 0.000% * 0.1386% (0.49 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 71 26.73 +/- 0.53 0.000% * 0.2337% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 17.61 +/- 0.45 0.002% * 0.0116% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLU- 8 17.95 +/- 1.03 0.002% * 0.0116% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 24.17 +/- 0.60 0.000% * 0.0378% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 54 24.66 +/- 1.13 0.000% * 0.0378% (0.13 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 4.45, residual support = 27.1: O HA2 GLY 53 - HN ASP- 54 3.54 +/- 0.09 99.071% * 93.7169% (0.10 4.45 27.08) = 99.999% kept HA2 GLY 53 - HN GLU- 8 7.78 +/- 0.29 0.896% * 0.1293% (0.03 0.02 0.02) = 0.001% HA2 GLY 53 - HN LEU 71 14.16 +/- 0.56 0.025% * 0.5754% (0.14 0.02 0.02) = 0.000% HA2 GLY 40 - HN GLU- 8 18.03 +/- 0.26 0.006% * 0.6402% (0.16 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.60 +/- 0.24 0.001% * 2.8501% (0.70 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 25.00 +/- 0.63 0.001% * 2.0881% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.64, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 0.0157, residual support = 0.0157: QB ALA 24 - HN LEU 71 6.61 +/- 0.27 52.811% * 22.7948% (0.67 0.02 0.02) = 78.694% kept QD1 LEU 31 - HN LEU 71 8.02 +/- 0.34 16.648% * 11.7815% (0.35 0.02 0.02) = 12.822% QD1 LEU 31 - HN GLU- 8 7.75 +/- 0.40 21.041% * 2.6464% (0.08 0.02 0.02) = 3.640% QD1 ILE 48 - HN LEU 71 11.97 +/- 0.51 1.560% * 16.5157% (0.48 0.02 0.02) = 1.685% QB ALA 24 - HN GLU- 8 10.78 +/- 0.21 2.826% * 5.1202% (0.15 0.02 0.02) = 0.946% QD1 ILE 48 - HN GLU- 8 10.65 +/- 0.72 3.373% * 3.7098% (0.11 0.02 0.02) = 0.818% QB ALA 24 - HN ASP- 54 14.11 +/- 0.41 0.565% * 16.7002% (0.49 0.02 0.02) = 0.617% QD1 ILE 48 - HN ASP- 54 14.33 +/- 0.37 0.513% * 12.0999% (0.35 0.02 0.02) = 0.406% QD1 LEU 31 - HN ASP- 54 13.72 +/- 0.49 0.662% * 8.6315% (0.25 0.02 0.02) = 0.373% Distance limit 5.50 A violated in 20 structures by 1.11 A, eliminated. Peak unassigned. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) HN GLU- 8 - HN GLU- 8 (0.05) Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.52: O QB TRP 117 - HN TRP 117 2.61 +/- 0.26 100.000% *100.0000% (0.16 1.00 7.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0503, support = 1.0, residual support = 1.0: O HA ALA 116 - HN TRP 117 2.31 +/- 0.10 100.000% * 76.4414% (0.05 1.00 1.00) = 100.000% kept HA GLU- 94 - HN TRP 117 56.15 +/-11.09 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 46.64 +/- 5.43 0.000% * 3.5968% (0.12 0.02 0.02) = 0.000% HA MET 26 - HN TRP 117 70.46 +/- 9.32 0.000% * 4.8552% (0.16 0.02 0.02) = 0.000% HA LEU 71 - HN TRP 117 71.76 +/- 9.95 0.000% * 4.4423% (0.15 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 56.03 +/- 7.49 0.000% * 0.9803% (0.03 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 62.38 +/- 6.57 0.000% * 1.6896% (0.06 0.02 0.02) = 0.000% HB THR 62 - HN TRP 117 64.58 +/-10.60 0.000% * 1.1028% (0.04 0.02 0.02) = 0.000% HA GLU- 3 - HN TRP 117 75.74 +/- 8.41 0.000% * 2.0364% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 59.41 +/- 7.98 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 53.91 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ARG+ 47 - HN TRP 117 61.43 +/- 8.12 18.569% * 17.7814% (0.12 0.02 0.02) = 24.903% HA LEU 61 - HN TRP 117 67.45 +/- 9.73 11.308% * 22.6045% (0.15 0.02 0.02) = 19.278% HA MET 18 - HN TRP 117 63.40 +/- 7.11 15.540% * 14.8522% (0.10 0.02 0.02) = 17.408% HA SER 67 - HN TRP 117 71.54 +/- 9.99 8.159% * 22.6045% (0.15 0.02 0.02) = 13.909% HA PRO 17 - HN TRP 117 63.63 +/- 7.37 15.219% * 8.3528% (0.06 0.02 0.02) = 9.588% HA ASP- 15 - HN TRP 117 60.54 +/- 8.06 21.684% * 5.4517% (0.04 0.02 0.02) = 8.916% HA SER 27 - HN TRP 117 69.90 +/- 9.86 9.521% * 8.3528% (0.06 0.02 0.02) = 5.998% Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 8 chemical-shift based assignments, quality = 0.426, support = 7.76, residual support = 105.7: O HB2 LYS+ 21 - HN LYS+ 21 2.81 +/- 0.19 93.000% * 97.7963% (0.43 7.76 105.73) = 99.989% kept QD LYS+ 21 - HN LYS+ 21 4.42 +/- 0.20 6.501% * 0.1238% (0.21 0.02 105.73) = 0.009% HG12 ILE 9 - HN LYS+ 21 6.95 +/- 0.27 0.440% * 0.4110% (0.70 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 21 10.23 +/- 0.20 0.042% * 0.4262% (0.72 0.02 0.02) = 0.000% QG LYS+ 33 - HN LYS+ 21 13.10 +/- 0.28 0.010% * 0.4413% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HN LYS+ 21 14.64 +/- 0.39 0.005% * 0.2167% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 21 18.89 +/- 0.39 0.001% * 0.4443% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 18.37 +/- 0.25 0.001% * 0.1404% (0.24 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 9.69, residual support = 101.0: O HA LYS+ 20 - HN LYS+ 21 2.20 +/- 0.00 99.972% * 98.2897% (0.52 9.69 101.03) = 100.000% kept HA PRO 23 - HN LYS+ 21 8.68 +/- 0.06 0.026% * 0.2727% (0.70 0.02 0.02) = 0.000% HB THR 11 - HN LYS+ 21 16.60 +/- 0.29 0.001% * 0.2562% (0.65 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 18.69 +/- 0.76 0.000% * 0.1214% (0.31 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 21 19.36 +/- 1.04 0.000% * 0.1109% (0.28 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 22.43 +/- 0.33 0.000% * 0.1911% (0.49 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 19.05 +/- 0.59 0.000% * 0.0456% (0.12 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 25.98 +/- 0.76 0.000% * 0.1792% (0.46 0.02 0.02) = 0.000% HA ASP- 93 - HN LYS+ 21 28.79 +/- 0.68 0.000% * 0.2145% (0.55 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 25.73 +/- 1.06 0.000% * 0.0737% (0.19 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 31.38 +/- 2.01 0.000% * 0.1792% (0.46 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 28.95 +/- 3.25 0.000% * 0.0658% (0.17 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.31, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.719, support = 7.55, residual support = 102.9: O HB3 LYS+ 21 - HN LYS+ 21 2.62 +/- 0.16 90.627% * 73.5540% (0.74 7.76 105.73) = 97.328% kept QG LYS+ 21 - HN LYS+ 21 4.03 +/- 0.09 7.138% * 25.5967% (0.26 7.76 105.73) = 2.667% HG2 LYS+ 20 - HN LYS+ 21 4.93 +/- 0.21 2.163% * 0.1405% (0.55 0.02 101.03) = 0.004% QG2 THR 10 - HN LYS+ 21 10.23 +/- 0.20 0.027% * 0.1633% (0.64 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 21 10.29 +/- 0.25 0.026% * 0.0431% (0.17 0.02 0.02) = 0.000% HB3 LEU 35 - HN LYS+ 21 11.21 +/- 0.32 0.016% * 0.0597% (0.23 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 21 16.20 +/- 1.24 0.002% * 0.1329% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 21 17.81 +/- 0.89 0.001% * 0.1251% (0.49 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 26.72 +/- 1.13 0.000% * 0.1251% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 70.37 +/- 6.24 0.000% * 0.0597% (0.23 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.746, support = 10.0, residual support = 101.0: HB3 LYS+ 20 - HN LYS+ 21 3.56 +/- 0.09 79.502% * 98.9592% (0.75 10.00 101.03) = 99.975% kept HG3 LYS+ 20 - HN LYS+ 21 4.53 +/- 0.24 20.111% * 0.0972% (0.37 0.02 101.03) = 0.025% HB3 LEU 68 - HN LYS+ 21 11.54 +/- 0.18 0.069% * 0.1843% (0.70 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 21 11.91 +/- 0.53 0.059% * 0.1843% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 10.23 +/- 0.20 0.143% * 0.0668% (0.25 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 21 12.93 +/- 1.01 0.040% * 0.1979% (0.75 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 21 13.61 +/- 1.03 0.029% * 0.1957% (0.74 0.02 0.02) = 0.000% QG2 THR 11 - HN LYS+ 21 13.31 +/- 0.71 0.032% * 0.0749% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 21 14.85 +/- 0.36 0.015% * 0.0395% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 8.66, residual support = 105.7: O HA LYS+ 21 - HN LYS+ 21 2.93 +/- 0.01 99.868% * 99.9093% (0.65 8.66 105.73) = 100.000% kept HA TYR 5 - HN LYS+ 21 8.86 +/- 0.14 0.132% * 0.0907% (0.26 0.02 3.47) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.78, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 9.11, residual support = 101.0: HD2 LYS+ 20 - HN LYS+ 21 2.52 +/- 0.31 99.945% * 99.0265% (0.75 9.11 101.03) = 100.000% kept QB GLU- 3 - HN LYS+ 21 12.24 +/- 0.27 0.009% * 0.1756% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 21 10.23 +/- 0.20 0.027% * 0.0569% (0.20 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 21 11.84 +/- 0.32 0.011% * 0.0610% (0.21 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 21 13.83 +/- 1.24 0.005% * 0.0748% (0.26 0.02 0.02) = 0.000% HB2 LEU 61 - HN LYS+ 21 16.57 +/- 0.40 0.002% * 0.2149% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 18.37 +/- 0.25 0.001% * 0.1077% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 21 20.63 +/- 0.18 0.000% * 0.2149% (0.74 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 21 38.88 +/- 5.71 0.000% * 0.0677% (0.23 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 10.0, residual support = 101.0: T HN LYS+ 20 - HN LYS+ 21 4.16 +/- 0.04 99.845% * 99.8419% (0.65 10.00 101.03) = 100.000% kept HN LYS+ 32 - HN LYS+ 21 12.24 +/- 0.20 0.155% * 0.1581% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 8.6, residual support = 77.8: T HN TYR 22 - HN LYS+ 21 4.40 +/- 0.04 100.000% *100.0000% (0.73 8.60 77.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.88, 7.55, 120.06 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HE3 LYS+ 33 - HN LYS+ 21 16.13 +/- 0.30 59.504% * 10.8203% (0.19 0.02 0.02) = 40.475% HB2 ASP- 83 - HN LYS+ 21 20.09 +/- 0.90 16.381% * 37.6409% (0.65 0.02 0.02) = 38.762% HB2 ASP- 54 - HN LYS+ 21 19.22 +/- 0.60 21.094% * 9.6609% (0.17 0.02 0.02) = 12.811% HB3 TYR 100 - HN LYS+ 21 27.97 +/- 4.01 3.021% * 41.8779% (0.73 0.02 0.02) = 7.952% Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 6.46, residual support = 40.6: HA ASP- 6 - HN LYS+ 21 5.18 +/- 0.11 73.644% * 98.7212% (0.31 6.47 40.74) = 99.753% kept HA GLU- 19 - HN LYS+ 21 6.15 +/- 0.06 26.220% * 0.6848% (0.70 0.02 2.81) = 0.246% HA ILE 48 - HN LYS+ 21 14.79 +/- 0.28 0.136% * 0.5940% (0.60 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 8.64, residual support = 27.6: HN LEU 7 - HN LYS+ 21 5.12 +/- 0.15 99.938% * 99.5660% (0.40 8.64 27.60) = 100.000% kept HN VAL 43 - HN LYS+ 21 17.62 +/- 0.63 0.062% * 0.4340% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.712, support = 2.93, residual support = 2.8: HB2 GLU- 19 - HN LYS+ 21 5.33 +/- 0.03 81.288% * 95.1603% (0.71 2.94 2.81) = 99.890% kept HB3 LYS+ 34 - HN LYS+ 21 8.31 +/- 0.21 5.679% * 0.6325% (0.70 0.02 0.02) = 0.046% HB ILE 9 - HN LYS+ 21 9.03 +/- 0.20 3.444% * 0.6791% (0.75 0.02 0.02) = 0.030% HB3 MET 26 - HN LYS+ 21 9.89 +/- 0.22 2.003% * 0.5944% (0.65 0.02 0.02) = 0.015% QB MET 18 - HN LYS+ 21 8.43 +/- 0.25 5.276% * 0.1526% (0.17 0.02 0.02) = 0.010% HB ILE 79 - HN LYS+ 21 10.02 +/- 0.40 1.892% * 0.2337% (0.26 0.02 0.02) = 0.006% HG2 PRO 17 - HN LYS+ 21 13.67 +/- 0.28 0.287% * 0.2817% (0.31 0.02 0.02) = 0.001% HG3 MET 46 - HN LYS+ 21 16.80 +/- 0.42 0.084% * 0.5944% (0.65 0.02 0.02) = 0.001% HG3 GLU- 60 - HN LYS+ 21 20.32 +/- 0.50 0.027% * 0.4707% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 21 26.28 +/- 4.27 0.008% * 0.6837% (0.75 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 21 25.42 +/- 3.25 0.009% * 0.2337% (0.26 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 21 30.48 +/- 3.54 0.003% * 0.0927% (0.10 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 21 58.61 +/- 6.96 0.000% * 0.1905% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 5.96, residual support = 76.5: O QB GLU- 60 - HN GLU- 60 2.33 +/- 0.09 99.867% * 97.9985% (0.98 5.96 76.47) = 100.000% kept HB2 LYS+ 58 - HN GLU- 60 7.26 +/- 0.25 0.119% * 0.2947% (0.88 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 60 10.96 +/- 0.40 0.010% * 0.1729% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 60 16.97 +/- 0.56 0.001% * 0.3279% (0.98 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 60 15.18 +/- 0.66 0.001% * 0.1729% (0.52 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 17.67 +/- 0.60 0.001% * 0.2258% (0.68 0.02 0.02) = 0.000% QB GLU- 98 - HN GLU- 60 22.70 +/- 3.60 0.000% * 0.2745% (0.82 0.02 0.02) = 0.000% QB GLU- 89 - HN GLU- 60 19.51 +/- 1.05 0.000% * 0.1993% (0.60 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 24.69 +/- 1.22 0.000% * 0.1861% (0.56 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 60 26.61 +/- 3.98 0.000% * 0.1473% (0.44 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.99, residual support = 26.3: O HA2 GLY 59 - HN GLU- 60 2.70 +/- 0.17 99.995% * 99.5579% (0.96 3.99 26.29) = 100.000% kept HA VAL 43 - HN GLU- 60 14.30 +/- 0.56 0.005% * 0.4421% (0.85 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 9 chemical-shift based assignments, quality = 0.982, support = 3.79, residual support = 26.3: O HA1 GLY 59 - HN GLU- 60 2.56 +/- 0.15 99.735% * 97.4858% (0.98 3.79 26.29) = 100.000% kept HA LYS+ 58 - HN GLU- 60 7.01 +/- 0.07 0.247% * 0.0796% (0.15 0.02 0.02) = 0.000% HA GLN 56 - HN GLU- 60 11.54 +/- 0.12 0.013% * 0.5111% (0.98 0.02 0.02) = 0.000% HA ASP- 70 - HN GLU- 60 13.94 +/- 0.72 0.004% * 0.2920% (0.56 0.02 0.02) = 0.000% HB THR 42 - HN GLU- 60 19.15 +/- 0.53 0.001% * 0.4625% (0.88 0.02 0.02) = 0.000% HA SER 103 - HN GLU- 60 32.58 +/- 5.41 0.000% * 0.3336% (0.64 0.02 0.02) = 0.000% HA TYR 107 - HN GLU- 60 40.53 +/- 8.64 0.000% * 0.3128% (0.60 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 47.97 +/- 9.42 0.000% * 0.1286% (0.25 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 56.81 +/-10.07 0.000% * 0.3941% (0.75 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.92, residual support = 76.5: O HA GLU- 60 - HN GLU- 60 2.90 +/- 0.01 99.954% * 99.3888% (0.68 4.92 76.47) = 100.000% kept HA ILE 79 - HN GLU- 60 10.76 +/- 0.28 0.039% * 0.0908% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - HN GLU- 60 15.67 +/- 0.48 0.004% * 0.3568% (0.60 0.02 0.02) = 0.000% HA ASP- 54 - HN GLU- 60 16.78 +/- 0.33 0.003% * 0.1636% (0.27 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.787, support = 4.91, residual support = 76.4: HG3 GLU- 60 - HN GLU- 60 4.59 +/- 0.05 76.408% * 95.9496% (0.79 4.92 76.47) = 99.898% kept HG3 GLN 49 - HN GLU- 60 5.72 +/- 0.59 23.201% * 0.3152% (0.64 0.02 6.38) = 0.100% HB ILE 79 - HN GLU- 60 12.25 +/- 0.48 0.213% * 0.4861% (0.98 0.02 0.02) = 0.001% HG3 MET 46 - HN GLU- 60 15.38 +/- 0.45 0.055% * 0.2955% (0.60 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 60 21.12 +/- 4.16 0.033% * 0.4069% (0.82 0.02 0.02) = 0.000% QB MET 18 - HN GLU- 60 17.74 +/- 0.31 0.023% * 0.4776% (0.96 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 60 23.33 +/- 3.74 0.012% * 0.4861% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 60 17.96 +/- 0.36 0.021% * 0.2563% (0.52 0.02 0.02) = 0.000% HB ILE 9 - HN GLU- 60 18.36 +/- 0.38 0.019% * 0.1829% (0.37 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 60 24.87 +/- 4.57 0.006% * 0.4369% (0.88 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 60 27.78 +/- 4.67 0.004% * 0.1355% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HN GLU- 60 22.74 +/- 0.57 0.005% * 0.0853% (0.17 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 60 59.28 +/- 9.76 0.000% * 0.4861% (0.98 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 5.06, residual support = 76.5: HG2 GLU- 60 - HN GLU- 60 4.34 +/- 0.15 100.000% *100.0000% (0.95 5.06 76.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 3.43, residual support = 26.3: T HN GLY 59 - HN GLU- 60 4.39 +/- 0.07 99.908% * 99.7253% (0.93 3.43 26.29) = 100.000% kept HE22 GLN 56 - HN GLU- 60 15.39 +/- 0.94 0.058% * 0.1215% (0.19 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLU- 60 17.02 +/- 1.19 0.033% * 0.1532% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.79, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.219, support = 3.07, residual support = 34.3: QD2 LEU 61 - HN GLU- 60 4.91 +/- 0.36 94.552% * 94.8981% (0.22 3.08 34.38) = 99.849% kept QD2 LEU 28 - HN GLU- 60 8.10 +/- 0.28 5.109% * 2.4829% (0.88 0.02 0.02) = 0.141% QD2 LEU 7 - HN GLU- 60 12.70 +/- 0.43 0.339% * 2.6190% (0.93 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 3.21, residual support = 18.8: QG2 THR 62 - HN GLU- 60 4.99 +/- 0.24 83.450% * 98.7597% (0.68 3.22 18.78) = 99.965% kept HB3 LEU 50 - HN GLU- 60 7.21 +/- 0.42 10.217% * 0.1769% (0.19 0.02 0.02) = 0.022% QD2 LEU 71 - HN GLU- 60 7.99 +/- 0.42 5.521% * 0.1769% (0.19 0.02 0.02) = 0.012% QG1 VAL 43 - HN GLU- 60 12.23 +/- 1.00 0.481% * 0.1566% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - HN GLU- 60 12.94 +/- 0.25 0.284% * 0.1393% (0.15 0.02 0.02) = 0.000% QG1 VAL 38 - HN GLU- 60 17.99 +/- 0.31 0.039% * 0.2229% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - HN GLU- 60 31.85 +/- 6.61 0.008% * 0.3676% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 2.25, residual support = 3.23: QD2 LEU 57 - HN GLU- 60 4.96 +/- 0.48 100.000% *100.0000% (0.91 2.25 3.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 618 (1.58, 8.49, 119.92 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 GLN 49 - HN GLU- 60 6.02 +/- 0.29 46.890% * 6.4583% (0.52 0.02 6.38) = 35.652% HB3 LYS+ 58 - HN GLU- 60 6.47 +/- 0.39 31.327% * 9.3988% (0.75 0.02 0.02) = 34.664% HB2 LEU 57 - HN GLU- 60 7.72 +/- 0.39 11.090% * 11.3315% (0.91 0.02 3.23) = 14.794% QD LYS+ 58 - HN GLU- 60 8.38 +/- 0.65 7.995% * 12.2481% (0.98 0.02 0.02) = 11.528% HG2 ARG+ 47 - HN GLU- 60 10.50 +/- 0.49 1.706% * 12.1667% (0.98 0.02 0.02) = 2.444% QG2 THR 10 - HN GLU- 60 12.94 +/- 0.25 0.472% * 9.6926% (0.78 0.02 0.02) = 0.538% QD LYS+ 69 - HN GLU- 60 14.29 +/- 0.55 0.270% * 5.9750% (0.48 0.02 0.02) = 0.190% QD LYS+ 66 - HN GLU- 60 14.92 +/- 0.60 0.205% * 5.9750% (0.48 0.02 0.02) = 0.144% HG3 LYS+ 34 - HN GLU- 60 20.76 +/- 0.44 0.028% * 11.8465% (0.95 0.02 0.02) = 0.039% HB3 LEU 37 - HN GLU- 60 22.29 +/- 0.43 0.018% * 3.0609% (0.25 0.02 0.02) = 0.007% QB ARG+ 115 - HN GLU- 60 55.98 +/- 9.36 0.000% * 11.8465% (0.95 0.02 0.02) = 0.000% Peak unassigned. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 4.35, residual support = 36.0: QB TYR 77 - HN ARG+ 78 2.81 +/- 0.04 99.755% * 98.9934% (0.61 4.35 35.97) = 99.999% kept HA ARG+ 74 - HN ARG+ 78 9.05 +/- 0.31 0.092% * 0.3944% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 74 - HN ARG+ 78 10.11 +/- 0.65 0.050% * 0.4273% (0.57 0.02 0.02) = 0.000% HB2 HIS 80 - HN ARG+ 78 8.85 +/- 0.14 0.103% * 0.1849% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 4.47, residual support = 36.0: O HA TYR 77 - HN ARG+ 78 2.40 +/- 0.01 99.999% * 98.7474% (0.65 4.47 35.97) = 100.000% kept HA ASP- 30 - HN ARG+ 78 18.32 +/- 0.23 0.001% * 0.4300% (0.64 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 78 22.50 +/- 0.33 0.000% * 0.0687% (0.10 0.02 0.02) = 0.000% HA MET 102 - HN ARG+ 78 32.27 +/- 3.27 0.000% * 0.3236% (0.48 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 78 33.49 +/- 3.66 0.000% * 0.1520% (0.22 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 40.50 +/- 6.11 0.000% * 0.1672% (0.25 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 57.52 +/- 6.92 0.000% * 0.1111% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.76, 8.80, 119.90 ppm): 12 chemical-shift based assignments, quality = 0.608, support = 4.94, residual support = 64.0: O QB ARG+ 78 - HN ARG+ 78 2.31 +/- 0.04 99.326% * 87.4351% (0.61 4.94 64.01) = 99.930% kept QG2 THR 10 - HN ARG+ 78 5.43 +/- 0.07 0.592% * 10.2749% (0.20 1.80 5.68) = 0.070% HB3 LYS+ 58 - HN ARG+ 78 8.09 +/- 0.44 0.058% * 0.2280% (0.39 0.02 0.02) = 0.000% QD1 LEU 71 - HN ARG+ 78 11.52 +/- 0.87 0.007% * 0.3699% (0.64 0.02 0.02) = 0.000% HB3 LEU 71 - HN ARG+ 78 11.56 +/- 0.39 0.006% * 0.2784% (0.48 0.02 0.02) = 0.000% HB2 LEU 61 - HN ARG+ 78 12.21 +/- 0.23 0.005% * 0.2325% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ARG+ 78 13.16 +/- 0.41 0.003% * 0.1576% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ARG+ 78 18.18 +/- 0.50 0.000% * 0.2633% (0.45 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 19.07 +/- 0.60 0.000% * 0.1866% (0.32 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 16.08 +/- 0.19 0.001% * 0.0671% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 18.61 +/- 0.31 0.000% * 0.1439% (0.25 0.02 0.02) = 0.000% QB LYS+ 109 - HN ARG+ 78 40.21 +/- 6.22 0.000% * 0.3626% (0.62 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 4.61, residual support = 36.0: QD TYR 77 - HN ARG+ 78 3.51 +/- 0.42 99.732% * 99.3401% (0.65 4.61 35.97) = 99.999% kept QD TYR 22 - HN ARG+ 78 9.77 +/- 0.28 0.262% * 0.4310% (0.65 0.02 0.02) = 0.001% HD22 ASN 88 - HN ARG+ 78 18.47 +/- 0.73 0.006% * 0.2288% (0.35 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 6.33, residual support = 28.7: T HN PHE 51 - HN ARG+ 78 3.32 +/- 0.21 100.000% *100.0000% (0.64 6.33 28.73) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.394, support = 0.0174, residual support = 0.0174: HB2 ASP- 52 - HN ARG+ 78 6.79 +/- 0.35 75.775% * 18.0108% (0.45 0.02 0.02) = 87.010% kept HB2 ASP- 55 - HN ARG+ 78 8.39 +/- 0.36 22.652% * 8.0928% (0.20 0.02 0.02) = 11.687% HE3 LYS+ 32 - HN ARG+ 78 17.36 +/- 1.05 0.296% * 24.8031% (0.62 0.02 0.02) = 0.468% HD3 ARG+ 47 - HN ARG+ 78 16.54 +/- 0.23 0.362% * 12.7627% (0.32 0.02 0.02) = 0.295% HG2 MET 26 - HN ARG+ 78 14.78 +/- 0.58 0.740% * 5.8375% (0.15 0.02 0.02) = 0.275% HB3 PHE 91 - HN ARG+ 78 19.30 +/- 1.26 0.161% * 25.3042% (0.64 0.02 0.02) = 0.260% HB2 TYR 100 - HN ARG+ 78 29.95 +/- 3.29 0.013% * 5.1889% (0.13 0.02 0.02) = 0.004% Distance limit 5.16 A violated in 20 structures by 1.62 A, eliminated. Peak unassigned. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 5.83, residual support = 64.0: O HA ARG+ 78 - HN ARG+ 78 2.91 +/- 0.00 100.000% *100.0000% (0.65 5.83 64.01) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.479, support = 6.88, residual support = 28.7: HB3 PHE 51 - HN ARG+ 78 3.01 +/- 0.29 99.937% * 99.6219% (0.48 6.88 28.73) = 100.000% kept HB2 TYR 5 - HN ARG+ 78 10.52 +/- 0.26 0.062% * 0.2420% (0.40 0.02 0.02) = 0.000% HB2 ASP- 93 - HN ARG+ 78 25.59 +/- 1.41 0.000% * 0.1361% (0.22 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.337, support = 2.93, residual support = 1.7: HG LEU 50 - HN ARG+ 78 5.21 +/- 0.82 51.797% * 64.9255% (0.45 3.95 2.29) = 74.296% kept QG2 THR 10 - HN ARG+ 78 5.43 +/- 0.07 35.731% * 32.4043% (0.50 1.80 5.68) = 25.579% HG13 ILE 79 - HN ARG+ 78 6.89 +/- 0.61 11.014% * 0.4777% (0.66 0.02 62.64) = 0.116% HG LEU 31 - HN ARG+ 78 10.85 +/- 0.60 0.570% * 0.2330% (0.32 0.02 0.02) = 0.003% QG LYS+ 21 - HN ARG+ 78 11.82 +/- 0.35 0.347% * 0.3097% (0.43 0.02 0.02) = 0.002% HB3 LEU 31 - HN ARG+ 78 12.36 +/- 0.41 0.254% * 0.3834% (0.53 0.02 0.02) = 0.002% HG12 ILE 48 - HN ARG+ 78 12.80 +/- 1.08 0.267% * 0.1478% (0.20 0.02 0.02) = 0.001% QG LYS+ 92 - HN ARG+ 78 20.88 +/- 2.09 0.015% * 0.1633% (0.22 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 78 25.80 +/- 2.60 0.004% * 0.4777% (0.66 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 78 55.51 +/- 6.02 0.000% * 0.4777% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.23 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 4.55, residual support = 36.0: T HN TYR 77 - HN ARG+ 78 4.63 +/- 0.02 95.034% * 98.9402% (0.62 4.55 35.97) = 99.976% kept HE21 GLN 56 - HN ARG+ 78 8.92 +/- 1.24 2.666% * 0.4435% (0.64 0.02 0.02) = 0.013% HN ASP- 75 - HN ARG+ 78 8.65 +/- 0.22 2.270% * 0.4596% (0.66 0.02 0.02) = 0.011% HD21 ASN 88 - HN ARG+ 78 17.98 +/- 0.99 0.030% * 0.1568% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 630 (0.80, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.624, support = 2.13, residual support = 2.13: QD2 LEU 7 - HN ARG+ 78 4.97 +/- 0.20 92.995% * 98.4884% (0.62 2.13 2.13) = 99.952% kept QD2 LEU 61 - HN ARG+ 78 7.97 +/- 0.23 5.744% * 0.5534% (0.37 0.02 0.02) = 0.035% QD2 LEU 28 - HN ARG+ 78 10.24 +/- 0.45 1.261% * 0.9582% (0.65 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.3, residual support = 54.5: HG2 ARG+ 78 - HN ARG+ 78 4.33 +/- 0.50 74.097% * 61.0460% (0.37 5.05 64.01) = 85.195% kept QG2 THR 10 - HN ARG+ 78 5.43 +/- 0.07 20.627% * 38.0403% (0.65 1.80 5.68) = 14.779% HG12 ILE 79 - HN ARG+ 78 7.70 +/- 0.38 2.671% * 0.4185% (0.65 0.02 62.64) = 0.021% HB3 LYS+ 58 - HN ARG+ 78 8.09 +/- 0.44 2.068% * 0.0791% (0.12 0.02 0.02) = 0.003% HG13 ILE 9 - HN ARG+ 78 10.44 +/- 0.83 0.458% * 0.1914% (0.30 0.02 0.02) = 0.002% HB2 LYS+ 21 - HN ARG+ 78 13.94 +/- 0.63 0.078% * 0.2246% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.179, support = 1.8, residual support = 5.67: QG2 THR 10 - HN ARG+ 78 5.43 +/- 0.07 92.852% * 88.1118% (0.18 1.80 5.68) = 99.880% kept QB ALA 81 - HN ARG+ 78 9.42 +/- 0.07 3.413% * 0.8976% (0.16 0.02 0.02) = 0.037% QG2 THR 11 - HN ARG+ 78 11.99 +/- 0.48 0.835% * 3.2282% (0.59 0.02 0.02) = 0.033% HG3 LYS+ 20 - HN ARG+ 78 12.22 +/- 0.44 0.732% * 2.8823% (0.53 0.02 0.02) = 0.026% HB3 LYS+ 20 - HN ARG+ 78 10.62 +/- 0.33 1.686% * 0.8014% (0.15 0.02 0.02) = 0.016% HG3 LYS+ 32 - HN ARG+ 78 16.74 +/- 0.47 0.110% * 3.5916% (0.66 0.02 0.02) = 0.005% QG2 THR 2 - HN ARG+ 78 14.14 +/- 1.47 0.372% * 0.4872% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 5.21, residual support = 38.6: O HA ILE 9 - HN THR 10 2.19 +/- 0.00 100.000% *100.0000% (0.85 5.21 38.59) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 12 chemical-shift based assignments, quality = 0.768, support = 4.07, residual support = 30.6: QG2 ILE 9 - HN THR 10 3.13 +/- 0.07 48.152% * 76.6602% (0.97 5.14 38.59) = 79.334% kept QG2 ILE 79 - HN THR 10 3.17 +/- 0.14 45.021% * 21.3174% (0.90 1.53 28.03) = 20.626% QD1 ILE 9 - HN THR 10 4.77 +/- 0.76 6.138% * 0.2849% (0.92 0.02 38.59) = 0.038% QG2 VAL 39 - HN THR 10 8.07 +/- 0.44 0.178% * 0.3005% (0.97 0.02 0.02) = 0.001% QD1 LEU 50 - HN THR 10 8.76 +/- 0.93 0.127% * 0.1027% (0.33 0.02 0.02) = 0.000% QG1 VAL 84 - HN THR 10 10.78 +/- 1.28 0.036% * 0.2952% (0.96 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 10 8.03 +/- 0.25 0.174% * 0.0528% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 10 10.74 +/- 0.36 0.031% * 0.2187% (0.71 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 10 8.92 +/- 0.68 0.103% * 0.0465% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HN THR 10 12.03 +/- 0.69 0.016% * 0.2849% (0.92 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 10 11.63 +/- 0.89 0.021% * 0.1949% (0.63 0.02 0.02) = 0.000% HG LEU 71 - HN THR 10 16.26 +/- 0.63 0.003% * 0.2412% (0.78 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 5.76, residual support = 42.6: QG2 THR 10 - HN THR 10 2.23 +/- 0.11 96.659% * 96.7591% (0.17 5.76 42.65) = 99.988% kept QB ALA 81 - HN THR 10 3.94 +/- 0.14 3.325% * 0.3355% (0.17 0.02 31.44) = 0.012% HB3 LEU 50 - HN THR 10 10.38 +/- 0.36 0.010% * 1.2394% (0.63 0.02 0.02) = 0.000% QD2 LEU 71 - HN THR 10 13.49 +/- 0.70 0.002% * 1.2394% (0.63 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 10 12.16 +/- 0.56 0.004% * 0.4265% (0.22 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 4.65, residual support = 42.6: O HA THR 10 - HN THR 10 2.95 +/- 0.00 96.422% * 99.0993% (0.85 4.65 42.65) = 99.990% kept HA ILE 79 - HN THR 10 5.17 +/- 0.11 3.314% * 0.2586% (0.51 0.02 28.03) = 0.009% HA ASN 12 - HN THR 10 8.03 +/- 0.09 0.236% * 0.4744% (0.94 0.02 0.02) = 0.001% HA ASP- 54 - HN THR 10 11.56 +/- 0.67 0.028% * 0.1677% (0.33 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.706, support = 4.24, residual support = 38.4: HB ILE 9 - HN THR 10 4.33 +/- 0.04 53.311% * 94.6055% (0.71 4.25 38.59) = 99.574% kept QB MET 18 - HN THR 10 4.65 +/- 0.12 34.906% * 0.4448% (0.71 0.02 17.82) = 0.307% HB ILE 79 - HN THR 10 5.70 +/- 0.22 10.501% * 0.5313% (0.85 0.02 28.03) = 0.110% HG3 MET 46 - HN THR 10 10.00 +/- 0.25 0.353% * 0.5654% (0.90 0.02 0.02) = 0.004% HB2 GLU- 19 - HN THR 10 10.39 +/- 0.30 0.283% * 0.2746% (0.44 0.02 0.02) = 0.002% HG3 GLN 49 - HN THR 10 9.82 +/- 0.38 0.401% * 0.1890% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN THR 10 11.92 +/- 0.34 0.124% * 0.5313% (0.85 0.02 0.02) = 0.001% HG3 GLU- 60 - HN THR 10 13.14 +/- 0.49 0.070% * 0.6111% (0.97 0.02 0.02) = 0.001% HB3 MET 26 - HN THR 10 14.99 +/- 0.55 0.032% * 0.2089% (0.33 0.02 0.02) = 0.000% QB LYS+ 99 - HN THR 10 20.05 +/- 2.41 0.007% * 0.5313% (0.85 0.02 0.02) = 0.000% QG MET 102 - HN THR 10 22.41 +/- 3.57 0.004% * 0.3715% (0.59 0.02 0.02) = 0.000% QG MET 96 - HN THR 10 20.87 +/- 2.53 0.005% * 0.2981% (0.48 0.02 0.02) = 0.000% HB VAL 97 - HN THR 10 23.36 +/- 3.04 0.003% * 0.3468% (0.55 0.02 0.02) = 0.000% HB VAL 114 - HN THR 10 54.62 +/- 5.98 0.000% * 0.4904% (0.78 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 641 (1.47, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 5.76, residual support = 42.6: QG2 THR 10 - HN THR 10 2.23 +/- 0.11 98.325% * 87.2982% (0.96 5.76 42.65) = 99.917% kept HG13 ILE 9 - HN THR 10 5.36 +/- 0.41 0.589% * 11.8394% (0.19 3.89 38.59) = 0.081% HG12 ILE 79 - HN THR 10 5.77 +/- 0.50 0.389% * 0.2910% (0.92 0.02 28.03) = 0.001% HG2 ARG+ 78 - HN THR 10 5.50 +/- 0.66 0.673% * 0.0855% (0.27 0.02 5.68) = 0.001% HB3 ARG+ 47 - HN THR 10 9.40 +/- 0.44 0.019% * 0.0685% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN THR 10 13.92 +/- 0.52 0.002% * 0.2570% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 10 12.84 +/- 0.38 0.003% * 0.0654% (0.21 0.02 0.02) = 0.000% QG LYS+ 33 - HN THR 10 14.70 +/- 0.31 0.001% * 0.0950% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 6.99, residual support = 31.4: T HN ALA 81 - HN THR 10 3.04 +/- 0.14 99.999% * 99.6822% (0.88 6.99 31.44) = 100.000% kept HN SER 67 - HN THR 10 20.01 +/- 0.42 0.001% * 0.3178% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 4.65, residual support = 42.6: O HB THR 10 - HN THR 10 3.70 +/- 0.03 99.973% * 98.8633% (0.51 4.65 42.65) = 100.000% kept HA THR 41 - HN THR 10 14.85 +/- 0.34 0.024% * 0.1248% (0.15 0.02 0.02) = 0.000% HA TYR 100 - HN THR 10 23.56 +/- 2.39 0.002% * 0.2248% (0.27 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 10 29.86 +/- 4.81 0.001% * 0.3936% (0.48 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 48.97 +/- 5.90 0.000% * 0.3936% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 4.68, residual support = 28.0: T HN ILE 79 - HN THR 10 4.01 +/- 0.20 100.000% *100.0000% (0.82 4.68 28.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 4.98, residual support = 32.6: T HN THR 11 - HN THR 10 4.48 +/- 0.04 98.016% * 98.0877% (0.94 4.98 32.64) = 99.997% kept HN ASP- 83 - HN THR 10 9.89 +/- 0.14 0.848% * 0.1533% (0.37 0.02 0.02) = 0.001% HN LEU 50 - HN THR 10 9.62 +/- 0.20 1.013% * 0.1018% (0.24 0.02 0.02) = 0.001% HN ASN 88 - HN THR 10 14.66 +/- 0.80 0.085% * 0.2965% (0.71 0.02 0.02) = 0.000% HN VAL 4 - HN THR 10 18.79 +/- 0.07 0.018% * 0.1831% (0.44 0.02 0.02) = 0.000% HN GLU- 3 - HN THR 10 21.03 +/- 0.14 0.009% * 0.2477% (0.59 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 10 27.72 +/- 4.46 0.003% * 0.3270% (0.78 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 10 24.13 +/- 2.88 0.006% * 0.1533% (0.37 0.02 0.02) = 0.000% HN ASP- 105 - HN THR 10 29.26 +/- 4.96 0.003% * 0.2965% (0.71 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 10 48.00 +/- 6.04 0.000% * 0.1533% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 1.4, residual support = 26.0: QD1 ILE 79 - HN THR 10 6.06 +/- 0.46 15.964% * 91.5373% (0.51 1.51 28.03) = 92.748% kept QD2 LEU 35 - HN THR 10 4.69 +/- 0.58 66.052% * 1.4929% (0.63 0.02 0.02) = 6.258% QG2 ILE 48 - HN THR 10 6.79 +/- 0.85 8.116% * 1.3065% (0.55 0.02 0.02) = 0.673% QG1 VAL 82 - HN THR 10 6.97 +/- 0.12 6.387% * 0.3561% (0.15 0.02 0.02) = 0.144% QG2 VAL 73 - HN THR 10 9.40 +/- 0.36 1.141% * 1.1233% (0.48 0.02 0.02) = 0.081% QD1 LEU 57 - HN THR 10 10.51 +/- 0.74 0.677% * 1.2141% (0.51 0.02 0.02) = 0.052% QD1 LEU 61 - HN THR 10 9.59 +/- 1.34 1.569% * 0.3561% (0.15 0.02 0.02) = 0.035% QG1 VAL 4 - HN THR 10 16.06 +/- 0.13 0.044% * 1.3997% (0.59 0.02 0.02) = 0.004% QG2 VAL 4 - HN THR 10 15.69 +/- 0.14 0.050% * 1.2141% (0.51 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 18 structures by 0.63 A, eliminated. Peak unassigned. Peak 649 (1.91, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 6.41, residual support = 91.1: O HB2 LYS+ 66 - HN LYS+ 66 2.94 +/- 0.10 99.980% * 98.6909% (0.95 6.41 91.12) = 100.000% kept HB3 LYS+ 33 - HN LYS+ 66 12.81 +/- 0.53 0.015% * 0.3161% (0.98 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 66 19.92 +/- 0.65 0.001% * 0.2190% (0.68 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 66 24.00 +/- 2.96 0.001% * 0.2860% (0.89 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 19.84 +/- 0.76 0.001% * 0.0887% (0.27 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 66 29.44 +/- 5.93 0.001% * 0.1552% (0.48 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 66 26.68 +/- 4.71 0.001% * 0.0558% (0.17 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 23.70 +/- 0.36 0.000% * 0.0795% (0.25 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 28.12 +/- 0.61 0.000% * 0.1088% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 6.41, residual support = 91.0: O HA LYS+ 66 - HN LYS+ 66 2.93 +/- 0.00 75.060% * 98.4944% (0.98 6.42 91.12) = 99.917% kept O HA ALA 65 - HN LYS+ 66 3.54 +/- 0.04 24.235% * 0.2481% (0.79 0.02 20.25) = 0.081% HB2 SER 67 - HN LYS+ 66 6.80 +/- 0.23 0.498% * 0.1630% (0.52 0.02 62.86) = 0.001% HA ASN 29 - HN LYS+ 66 8.43 +/- 0.16 0.134% * 0.3098% (0.99 0.02 0.02) = 0.001% HA LYS+ 69 - HN LYS+ 66 9.47 +/- 0.10 0.066% * 0.2990% (0.95 0.02 6.12) = 0.000% HA ASP- 75 - HN LYS+ 66 16.48 +/- 0.45 0.002% * 0.1879% (0.60 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 15.07 +/- 0.22 0.004% * 0.0543% (0.17 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 21.87 +/- 0.55 0.000% * 0.1163% (0.37 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 66 29.57 +/- 3.55 0.000% * 0.1274% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 5.74, residual support = 20.2: T HN ALA 65 - HN LYS+ 66 2.01 +/- 0.17 99.998% * 99.3775% (0.94 5.74 20.25) = 100.000% kept HN ALA 24 - HN LYS+ 66 13.03 +/- 0.19 0.002% * 0.2513% (0.68 0.02 0.02) = 0.000% HD21 ASN 12 - HN LYS+ 66 25.06 +/- 0.52 0.000% * 0.2072% (0.56 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 47.37 +/-11.14 0.000% * 0.1640% (0.44 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 4.6, residual support = 20.2: QB ALA 65 - HN LYS+ 66 2.84 +/- 0.14 91.828% * 98.0318% (0.99 4.60 20.25) = 99.971% kept HG3 LYS+ 66 - HN LYS+ 66 4.66 +/- 0.06 4.832% * 0.3262% (0.76 0.02 91.12) = 0.018% HG2 LYS+ 66 - HN LYS+ 66 4.95 +/- 0.05 3.331% * 0.3100% (0.72 0.02 91.12) = 0.011% HG2 LYS+ 58 - HN LYS+ 66 15.23 +/- 0.82 0.004% * 0.2589% (0.60 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LYS+ 66 15.89 +/- 0.46 0.003% * 0.3100% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.42 +/- 0.24 0.002% * 0.4236% (0.98 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 66 23.77 +/- 0.51 0.000% * 0.2078% (0.48 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 70.61 +/-10.14 0.000% * 0.1318% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.77, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.912, support = 6.3, residual support = 91.0: O HB3 LYS+ 66 - HN LYS+ 66 2.83 +/- 0.09 60.546% * 98.3065% (0.91 6.31 91.12) = 99.900% kept QD1 LEU 71 - HN LYS+ 66 3.27 +/- 0.82 38.899% * 0.1514% (0.44 0.02 23.90) = 0.099% HB3 LEU 71 - HN LYS+ 66 6.35 +/- 0.42 0.499% * 0.0668% (0.20 0.02 23.90) = 0.001% HB2 LEU 61 - HN LYS+ 66 9.85 +/- 0.44 0.036% * 0.3377% (0.99 0.02 0.02) = 0.000% QB GLU- 3 - HN LYS+ 66 12.79 +/- 0.44 0.008% * 0.2320% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 66 13.35 +/- 0.86 0.006% * 0.1716% (0.50 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LYS+ 66 18.80 +/- 0.66 0.001% * 0.3194% (0.94 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 15.17 +/- 0.83 0.003% * 0.0591% (0.17 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 66 17.39 +/- 0.27 0.001% * 0.1267% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.42 +/- 0.24 0.001% * 0.0898% (0.26 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 66 43.07 +/-10.10 0.000% * 0.1388% (0.41 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.93, 7.38, 119.16 ppm): 14 chemical-shift based assignments, quality = 0.475, support = 2.01, residual support = 4.52: HB2 ASP- 63 - HN LYS+ 66 4.55 +/- 1.23 61.679% * 46.2585% (0.79 3.35 7.53) = 60.038% kept HB2 ASP- 70 - HN LYS+ 66 5.12 +/- 0.63 36.757% * 51.6571% (0.79 3.74 13.82) = 39.955% HB2 ASP- 30 - HN LYS+ 66 8.84 +/- 0.26 0.890% * 0.2763% (0.79 0.02 0.02) = 0.005% HG2 MET 26 - HN LYS+ 66 10.35 +/- 0.57 0.357% * 0.0860% (0.25 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN LYS+ 66 13.24 +/- 1.17 0.082% * 0.2370% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 66 14.27 +/- 0.67 0.045% * 0.2370% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 66 15.10 +/- 1.42 0.036% * 0.2370% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN LYS+ 66 12.52 +/- 0.85 0.109% * 0.0768% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 66 16.08 +/- 1.05 0.029% * 0.1816% (0.52 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 66 18.76 +/- 0.58 0.009% * 0.1547% (0.44 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 66 23.17 +/- 0.81 0.003% * 0.0860% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 66 29.44 +/- 0.57 0.001% * 0.3095% (0.89 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 66 24.31 +/- 0.64 0.002% * 0.0604% (0.17 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 66 43.83 +/-10.39 0.001% * 0.1419% (0.41 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 6 structures by 0.25 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 6.02, residual support = 91.1: QD LYS+ 66 - HN LYS+ 66 4.06 +/- 0.07 93.404% * 95.6448% (0.56 6.02 91.12) = 99.982% kept QD LYS+ 69 - HN LYS+ 66 6.37 +/- 0.14 6.352% * 0.2306% (0.41 0.02 6.12) = 0.016% QD LYS+ 58 - HN LYS+ 66 13.91 +/- 1.12 0.070% * 0.5597% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 66 13.35 +/- 0.86 0.079% * 0.4355% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 66 16.30 +/- 0.49 0.023% * 0.5178% (0.91 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 66 15.38 +/- 0.44 0.032% * 0.3402% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.42 +/- 0.24 0.015% * 0.4400% (0.78 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 66 18.95 +/- 0.36 0.009% * 0.5413% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 66 19.18 +/- 0.44 0.009% * 0.5609% (0.99 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 66 19.77 +/- 0.40 0.007% * 0.1731% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 66 59.19 +/-10.31 0.000% * 0.5560% (0.98 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.39, residual support = 23.9: HG LEU 71 - HN LYS+ 66 4.33 +/- 0.45 94.049% * 97.6151% (0.98 4.39 23.90) = 99.989% kept QD2 LEU 61 - HN LYS+ 66 8.58 +/- 0.90 2.212% * 0.2362% (0.52 0.02 0.02) = 0.006% QD1 LEU 68 - HN LYS+ 66 7.73 +/- 0.36 3.406% * 0.1248% (0.27 0.02 1.27) = 0.005% QG2 ILE 79 - HN LYS+ 66 13.24 +/- 0.28 0.131% * 0.4144% (0.91 0.02 0.02) = 0.001% QD1 ILE 9 - HN LYS+ 66 15.64 +/- 0.92 0.053% * 0.2362% (0.52 0.02 0.02) = 0.000% QG2 ILE 9 - HN LYS+ 66 16.08 +/- 0.36 0.041% * 0.2904% (0.64 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 66 18.04 +/- 0.39 0.021% * 0.4026% (0.89 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 66 17.78 +/- 0.52 0.023% * 0.3083% (0.68 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 66 17.47 +/- 0.49 0.025% * 0.2722% (0.60 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 66 16.52 +/- 1.12 0.039% * 0.0999% (0.22 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 5.95, residual support = 62.9: T HN SER 67 - HN LYS+ 66 4.04 +/- 0.27 99.984% * 99.6662% (0.95 5.95 62.86) = 100.000% kept HN ALA 81 - HN LYS+ 66 18.83 +/- 0.31 0.011% * 0.2651% (0.76 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 66 21.25 +/- 0.45 0.005% * 0.0687% (0.20 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 23.9: QD2 LEU 71 - HN LYS+ 66 3.04 +/- 0.38 99.945% * 98.8861% (0.98 3.44 23.90) = 100.000% kept HB3 LEU 50 - HN LYS+ 66 11.61 +/- 0.47 0.040% * 0.5754% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HN LYS+ 66 14.33 +/- 0.33 0.011% * 0.4215% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 17.42 +/- 0.24 0.003% * 0.1170% (0.20 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.503, support = 0.011, residual support = 34.6: HB3 SER 67 - HN LYS+ 66 6.33 +/- 0.23 52.460% * 12.1854% (0.91 0.02 62.86) = 55.091% kept HA LEU 68 - HN LYS+ 66 6.45 +/- 0.17 46.967% * 11.0258% (0.83 0.02 1.27) = 44.629% HA LYS+ 33 - HN LYS+ 66 14.27 +/- 0.28 0.406% * 4.0742% (0.31 0.02 0.02) = 0.143% HA VAL 39 - HN LYS+ 66 22.17 +/- 0.50 0.029% * 13.1710% (0.99 0.02 0.02) = 0.033% HB3 SER 45 - HN LYS+ 66 21.59 +/- 0.50 0.034% * 11.0258% (0.83 0.02 0.02) = 0.032% HB THR 41 - HN LYS+ 66 22.41 +/- 0.44 0.027% * 12.9389% (0.97 0.02 0.02) = 0.030% QB SER 95 - HN LYS+ 66 25.90 +/- 3.27 0.017% * 12.9389% (0.97 0.02 0.02) = 0.019% HA VAL 38 - HN LYS+ 66 21.71 +/- 0.27 0.032% * 3.2915% (0.25 0.02 0.02) = 0.009% HA1 GLY 108 - HN LYS+ 66 45.98 +/-10.89 0.007% * 12.7392% (0.95 0.02 0.02) = 0.008% QB SER 103 - HN LYS+ 66 32.49 +/- 6.58 0.014% * 2.9389% (0.22 0.02 0.02) = 0.003% HD2 PRO 17 - HN LYS+ 66 29.29 +/- 0.57 0.005% * 3.6702% (0.27 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 0.83 A, eliminated. Peak unassigned. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 3.23, residual support = 7.53: HB3 ASP- 63 - HN LYS+ 66 4.88 +/- 0.48 98.842% * 98.7268% (0.79 3.23 7.53) = 99.992% kept HB3 ASP- 30 - HN LYS+ 66 10.47 +/- 0.29 1.148% * 0.6620% (0.86 0.02 0.02) = 0.008% QB MET 96 - HN LYS+ 66 25.95 +/- 3.85 0.010% * 0.6111% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 1.64, residual support = 6.74: HB2 LEU 28 - HN LYS+ 66 5.07 +/- 0.21 99.651% * 97.9308% (0.99 1.64 6.74) = 99.998% kept HB VAL 43 - HN LYS+ 66 14.21 +/- 0.64 0.217% * 0.5340% (0.44 0.02 0.02) = 0.001% HB2 LYS+ 34 - HN LYS+ 66 15.68 +/- 0.30 0.119% * 0.3676% (0.31 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 66 22.54 +/- 0.60 0.013% * 1.1675% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.605, support = 2.38, residual support = 4.7: HA ASP- 63 - HN LYS+ 66 6.20 +/- 0.31 27.170% * 80.9096% (0.97 3.81 7.53) = 62.388% kept HA SER 27 - HN LYS+ 66 5.20 +/- 0.23 72.753% * 18.2163% (0.68 1.22 0.45) = 37.612% HA ASP- 52 - HN LYS+ 66 16.81 +/- 0.69 0.067% * 0.2628% (0.60 0.02 0.02) = 0.000% HA ASN 88 - HN LYS+ 66 28.60 +/- 1.38 0.003% * 0.4332% (0.99 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 66 24.57 +/- 0.27 0.007% * 0.1781% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.61, residual support = 3.84: HB3 GLN 56 - HN ASP- 52 2.47 +/- 0.17 99.987% * 97.3541% (0.92 2.61 3.84) = 100.000% kept HB2 LEU 71 - HN ASP- 52 11.63 +/- 0.74 0.011% * 0.5222% (0.65 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 52 17.35 +/- 0.96 0.001% * 0.7451% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 52 16.97 +/- 0.65 0.001% * 0.4896% (0.61 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 52 22.80 +/- 2.86 0.000% * 0.5861% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 52 21.62 +/- 0.49 0.000% * 0.3029% (0.38 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.2, residual support = 46.2: HB3 PHE 51 - HN ASP- 52 3.97 +/- 0.15 99.997% * 99.5003% (0.95 6.20 46.21) = 100.000% kept HB2 ASP- 93 - HN ASP- 52 25.56 +/- 1.88 0.002% * 0.3211% (0.95 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 52 24.99 +/- 0.27 0.002% * 0.1786% (0.53 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.76, residual support = 2.76: O HB2 ASP- 52 - HN ASP- 52 2.62 +/- 0.39 99.671% * 97.1054% (0.76 2.76 2.76) = 99.999% kept HB2 ASP- 55 - HN ASP- 52 7.38 +/- 0.40 0.323% * 0.2296% (0.25 0.02 0.02) = 0.001% HB3 PHE 91 - HN ASP- 52 19.06 +/- 1.65 0.001% * 0.8501% (0.92 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 52 19.29 +/- 1.35 0.001% * 0.9026% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 52 17.11 +/- 0.32 0.002% * 0.5214% (0.57 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 52 18.09 +/- 0.61 0.001% * 0.1613% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 52 32.03 +/- 3.49 0.000% * 0.2296% (0.25 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.72, residual support = 46.2: O HA PHE 51 - HN ASP- 52 2.34 +/- 0.07 99.985% * 99.4858% (0.95 5.72 46.21) = 100.000% kept HA LEU 7 - HN ASP- 52 10.49 +/- 0.17 0.013% * 0.1511% (0.41 0.02 0.02) = 0.000% HA THR 11 - HN ASP- 52 14.87 +/- 0.44 0.002% * 0.2377% (0.65 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 18.60 +/- 0.21 0.000% * 0.1254% (0.34 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.03, residual support = 34.7: HG2 LYS+ 58 - HN ASP- 52 2.83 +/- 0.52 99.399% * 97.8785% (1.00 5.03 34.68) = 99.999% kept QG2 THR 10 - HN ASP- 52 8.79 +/- 0.30 0.196% * 0.3897% (1.00 0.02 0.02) = 0.001% HG2 ARG+ 78 - HN ASP- 52 8.56 +/- 0.83 0.204% * 0.0973% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 52 9.17 +/- 0.68 0.182% * 0.0869% (0.22 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 52 17.29 +/- 0.48 0.003% * 0.3767% (0.97 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 52 16.44 +/- 0.62 0.004% * 0.2681% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ASP- 52 18.53 +/- 0.71 0.002% * 0.3869% (0.99 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 52 15.35 +/- 0.79 0.006% * 0.1332% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 52 18.63 +/- 0.62 0.002% * 0.3826% (0.98 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.67, residual support = 13.9: HA LEU 57 - HN ASP- 52 4.19 +/- 0.24 100.000% *100.0000% (0.65 7.67 13.89) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.96, residual support = 46.2: QD PHE 51 - HN ASP- 52 4.12 +/- 0.35 99.788% * 99.5397% (0.69 5.96 46.21) = 99.999% kept QD TYR 5 - HN ASP- 52 11.73 +/- 0.49 0.212% * 0.4603% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.565, support = 2.72, residual support = 34.6: QD LYS+ 58 - HN ASP- 52 2.76 +/- 1.01 89.052% * 91.6034% (0.57 2.72 34.68) = 99.867% kept HB3 LYS+ 58 - HN ASP- 52 5.01 +/- 0.69 8.728% * 1.0113% (0.85 0.02 34.68) = 0.108% HB2 LEU 57 - HN ASP- 52 6.37 +/- 0.29 1.639% * 0.9078% (0.76 0.02 13.89) = 0.018% HB3 GLN 49 - HN ASP- 52 7.89 +/- 0.21 0.350% * 1.1878% (1.00 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 52 8.79 +/- 0.30 0.172% * 0.8841% (0.74 0.02 0.02) = 0.002% HB VAL 73 - HN ASP- 52 10.94 +/- 0.59 0.050% * 0.2080% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 52 15.78 +/- 0.43 0.005% * 0.7204% (0.61 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 52 18.30 +/- 0.58 0.002% * 1.1852% (1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 52 24.34 +/- 0.44 0.000% * 1.0303% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 52 21.26 +/- 0.49 0.001% * 0.4458% (0.38 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 52 58.31 +/- 7.62 0.000% * 0.8159% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.83, residual support = 34.7: T HN LYS+ 58 - HN ASP- 52 4.07 +/- 0.29 99.835% * 99.7893% (0.90 6.83 34.68) = 100.000% kept HN THR 10 - HN ASP- 52 11.99 +/- 0.34 0.165% * 0.2107% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.25, residual support = 2.25: QD TYR 77 - HN ASP- 52 4.80 +/- 0.26 99.810% * 98.5419% (0.97 2.25 2.25) = 99.998% kept QD TYR 22 - HN ASP- 52 14.06 +/- 0.34 0.168% * 0.9076% (1.00 0.02 0.02) = 0.002% HD22 ASN 88 - HN ASP- 52 19.76 +/- 0.85 0.023% * 0.5505% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.22, residual support = 3.84: HG3 GLN 56 - HN ASP- 52 5.04 +/- 0.15 99.840% * 97.1552% (0.98 1.22 3.84) = 99.998% kept HB2 LEU 28 - HN ASP- 52 16.06 +/- 0.50 0.100% * 1.6191% (1.00 0.02 0.02) = 0.002% HB VAL 43 - HN ASP- 52 19.99 +/- 0.68 0.027% * 0.7259% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 52 19.15 +/- 0.31 0.034% * 0.4997% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.7, residual support = 5.89: HN GLY 53 - HN ASP- 52 2.87 +/- 0.14 100.000% * 99.4963% (0.95 2.70 5.89) = 100.000% kept HN VAL 97 - HN ASP- 52 30.30 +/- 2.64 0.000% * 0.5037% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.25, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.23, residual support = 7.62: HG LEU 50 - HN ASP- 52 5.31 +/- 0.94 88.325% * 96.9158% (0.65 3.23 7.63) = 99.939% kept QG2 THR 10 - HN ASP- 52 8.79 +/- 0.30 5.832% * 0.6274% (0.68 0.02 0.02) = 0.043% HG13 ILE 79 - HN ASP- 52 9.60 +/- 0.74 4.951% * 0.1623% (0.18 0.02 0.02) = 0.009% HB3 LEU 61 - HN ASP- 52 12.89 +/- 0.34 0.559% * 0.8943% (0.97 0.02 0.02) = 0.006% HG LEU 31 - HN ASP- 52 14.41 +/- 0.71 0.298% * 0.7740% (0.84 0.02 0.02) = 0.003% QG2 THR 85 - HN ASP- 52 21.15 +/- 0.74 0.029% * 0.2576% (0.28 0.02 0.02) = 0.000% QG LYS+ 99 - HN ASP- 52 27.52 +/- 2.54 0.006% * 0.1623% (0.18 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 52 56.89 +/- 7.03 0.000% * 0.2063% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.32 A, kept. Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.17, residual support = 46.2: T HN PHE 51 - HN ASP- 52 4.54 +/- 0.04 100.000% *100.0000% (0.99 6.17 46.21) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.466, support = 10.0, residual support = 233.5: HD3 LYS+ 34 - HN LYS+ 34 2.58 +/- 0.07 94.482% * 97.8456% (0.47 10.00 233.55) = 99.989% kept HG2 LYS+ 34 - HN LYS+ 34 4.20 +/- 0.07 5.143% * 0.1668% (0.40 0.02 233.55) = 0.009% HB3 LEU 37 - HN LYS+ 34 6.64 +/- 0.25 0.345% * 0.3226% (0.77 0.02 0.38) = 0.001% QG2 THR 10 - HN LYS+ 34 12.09 +/- 0.23 0.009% * 0.2603% (0.62 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 34 12.23 +/- 0.50 0.009% * 0.2701% (0.64 0.02 0.02) = 0.000% HB3 GLN 49 - HN LYS+ 34 14.79 +/- 0.26 0.003% * 0.2106% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 34 15.11 +/- 0.51 0.002% * 0.2256% (0.54 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 34 13.56 +/- 0.34 0.005% * 0.1034% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 16.93 +/- 0.54 0.001% * 0.3415% (0.81 0.02 0.02) = 0.000% HB2 LEU 57 - HN LYS+ 34 20.16 +/- 0.74 0.000% * 0.0736% (0.18 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 34 22.48 +/- 1.14 0.000% * 0.0651% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 34 52.72 +/- 7.11 0.000% * 0.0574% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 68.14 +/- 7.36 0.000% * 0.0574% (0.14 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 9.78, residual support = 233.6: O HA LYS+ 34 - HN LYS+ 34 2.90 +/- 0.01 99.997% * 99.5433% (0.88 9.78 233.55) = 100.000% kept HA1 GLY 72 - HN LYS+ 34 16.80 +/- 0.56 0.003% * 0.0838% (0.36 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 32.85 +/- 6.56 0.000% * 0.0696% (0.30 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 70.71 +/- 7.91 0.000% * 0.1829% (0.79 0.02 0.02) = 0.000% HA ARG+ 115 - HN LYS+ 34 59.15 +/- 7.81 0.000% * 0.0509% (0.22 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 73.62 +/- 8.03 0.000% * 0.0696% (0.30 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 8.16, residual support = 233.5: O HB3 LYS+ 34 - HN LYS+ 34 2.17 +/- 0.03 99.931% * 98.1393% (0.87 8.16 233.55) = 100.000% kept HB3 MET 26 - HN LYS+ 34 8.23 +/- 0.40 0.036% * 0.1875% (0.68 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 34 10.24 +/- 0.41 0.009% * 0.2321% (0.84 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 34 10.85 +/- 0.26 0.007% * 0.2448% (0.88 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 34 10.26 +/- 0.24 0.009% * 0.1100% (0.40 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 34 11.63 +/- 0.29 0.004% * 0.0757% (0.27 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 34 14.26 +/- 0.16 0.001% * 0.2129% (0.77 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 34 14.15 +/- 0.39 0.001% * 0.1965% (0.71 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 34 22.01 +/- 5.07 0.000% * 0.2368% (0.85 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 19.40 +/- 3.88 0.001% * 0.1100% (0.40 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 19.86 +/- 0.30 0.000% * 0.0757% (0.27 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 21.34 +/- 3.50 0.000% * 0.0379% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 23.00 +/- 4.33 0.000% * 0.0486% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 55.48 +/- 7.92 0.000% * 0.0921% (0.33 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 682 (3.86, 7.73, 118.92 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 39 - HN LYS+ 34 10.29 +/- 0.25 30.048% * 12.9252% (0.74 0.02 0.02) = 41.093% HB THR 41 - HN LYS+ 34 11.80 +/- 0.32 13.206% * 13.8778% (0.79 0.02 0.02) = 19.391% HA1 GLY 64 - HN LYS+ 34 10.28 +/- 0.21 30.145% * 5.8076% (0.33 0.02 0.02) = 18.524% HA LEU 68 - HN LYS+ 34 11.36 +/- 0.18 16.491% * 6.9376% (0.40 0.02 0.02) = 12.105% HB3 SER 67 - HN LYS+ 34 14.18 +/- 0.72 4.600% * 8.7608% (0.50 0.02 0.02) = 4.264% HB3 SER 45 - HN LYS+ 34 14.33 +/- 0.50 4.164% * 6.9376% (0.40 0.02 0.02) = 3.056% QB SER 95 - HN LYS+ 34 21.64 +/- 2.10 0.450% * 13.8778% (0.79 0.02 0.02) = 0.660% HD2 PRO 17 - HN LYS+ 34 20.01 +/- 0.51 0.559% * 10.0104% (0.57 0.02 0.02) = 0.592% QB SER 103 - HN LYS+ 34 24.61 +/- 4.22 0.281% * 8.7608% (0.50 0.02 0.02) = 0.261% HA1 GLY 108 - HN LYS+ 34 38.05 +/- 7.34 0.050% * 10.0104% (0.57 0.02 0.02) = 0.053% QB SER 113 - HN LYS+ 34 47.24 +/- 7.30 0.006% * 2.0942% (0.12 0.02 0.02) = 0.001% Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.838, support = 10.0, residual support = 82.5: T HN LEU 35 - HN LYS+ 34 2.20 +/- 0.05 99.786% * 99.2252% (0.84 10.00 82.50) = 100.000% kept HN ASP- 30 - HN LYS+ 34 6.20 +/- 0.14 0.205% * 0.0941% (0.40 0.02 0.34) = 0.000% HN ASP- 44 - HN LYS+ 34 10.64 +/- 0.44 0.008% * 0.0862% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 34 20.74 +/- 0.76 0.000% * 0.1881% (0.79 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 34 22.67 +/- 0.81 0.000% * 0.1603% (0.68 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 20.04 +/- 0.34 0.000% * 0.0367% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 55.06 +/- 7.71 0.000% * 0.2093% (0.88 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.12, support = 8.44, residual support = 233.5: O HB2 LYS+ 34 - HN LYS+ 34 3.41 +/- 0.03 95.343% * 98.5594% (0.12 8.44 233.55) = 99.972% kept HB2 GLU- 36 - HN LYS+ 34 6.14 +/- 0.89 4.311% * 0.5327% (0.27 0.02 6.34) = 0.024% HB ILE 48 - HN LYS+ 34 8.72 +/- 0.30 0.346% * 0.9080% (0.47 0.02 0.02) = 0.003% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.395, support = 7.13, residual support = 82.1: HB2 LEU 35 - HN LYS+ 34 4.04 +/- 0.07 50.030% * 96.3756% (0.40 7.16 82.50) = 99.560% kept HG2 LYS+ 32 - HN LYS+ 34 4.84 +/- 0.32 17.677% * 0.5209% (0.77 0.02 13.84) = 0.190% QB LYS+ 32 - HN LYS+ 34 4.87 +/- 0.08 16.275% * 0.4809% (0.71 0.02 13.84) = 0.162% HG LEU 35 - HN LYS+ 34 5.08 +/- 0.58 15.350% * 0.2693% (0.40 0.02 82.50) = 0.085% HB3 MET 46 - HN LYS+ 34 8.92 +/- 0.30 0.445% * 0.1670% (0.25 0.02 0.02) = 0.002% HB2 LEU 50 - HN LYS+ 34 12.20 +/- 0.63 0.068% * 0.5681% (0.84 0.02 0.02) = 0.001% HB VAL 82 - HN LYS+ 34 14.22 +/- 0.47 0.027% * 0.4809% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 34 12.09 +/- 0.23 0.070% * 0.0902% (0.13 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 34 14.62 +/- 0.31 0.022% * 0.1189% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 34 15.30 +/- 0.37 0.017% * 0.1052% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 34 18.39 +/- 0.47 0.006% * 0.2469% (0.36 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 34 20.69 +/- 0.40 0.003% * 0.4590% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 34 16.93 +/- 0.54 0.009% * 0.1172% (0.17 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 0.0145, residual support = 0.0145: QD1 ILE 79 - HN LYS+ 34 7.33 +/- 0.56 75.338% * 14.8672% (0.47 0.02 0.02) = 72.588% kept QG2 VAL 73 - HN LYS+ 34 9.56 +/- 0.45 16.102% * 15.9984% (0.50 0.02 0.02) = 16.694% QG1 VAL 82 - HN LYS+ 34 12.18 +/- 0.25 3.712% * 26.7310% (0.84 0.02 0.02) = 6.431% QG1 VAL 4 - HN LYS+ 34 12.88 +/- 0.41 2.698% * 12.6690% (0.40 0.02 0.02) = 2.215% QG2 VAL 4 - HN LYS+ 34 14.27 +/- 0.27 1.433% * 14.8672% (0.47 0.02 0.02) = 1.381% QD1 LEU 57 - HN LYS+ 34 16.11 +/- 0.55 0.717% * 14.8672% (0.47 0.02 0.02) = 0.691% Distance limit 5.50 A violated in 20 structures by 1.83 A, eliminated. Peak unassigned. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 3.78, residual support = 7.56: QD2 LEU 31 - HN LYS+ 34 3.74 +/- 0.52 99.986% * 99.9244% (0.84 3.78 7.56) = 100.000% kept HB3 ARG+ 74 - HN LYS+ 34 17.49 +/- 0.41 0.014% * 0.0756% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 689 (2.94, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.463, support = 2.76, residual support = 10.2: HE2 LYS+ 33 - HN LYS+ 34 5.78 +/- 0.41 32.842% * 52.2203% (0.85 5.09 18.77) = 54.181% kept HD3 LYS+ 33 - HN LYS+ 34 5.94 +/- 0.69 31.058% * 46.5716% (0.85 4.54 18.77) = 45.695% HG2 MET 26 - HN LYS+ 34 6.24 +/- 0.24 19.523% * 0.1205% (0.50 0.02 0.02) = 0.074% HB2 ASP- 30 - HN LYS+ 34 6.43 +/- 0.16 16.205% * 0.0954% (0.40 0.02 0.34) = 0.049% HB2 ASP- 63 - HN LYS+ 34 13.44 +/- 0.51 0.198% * 0.0954% (0.40 0.02 0.02) = 0.001% HB2 ASP- 70 - HN LYS+ 34 16.11 +/- 0.55 0.066% * 0.0954% (0.40 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 34 18.09 +/- 0.67 0.034% * 0.1704% (0.71 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 34 19.87 +/- 0.84 0.019% * 0.2053% (0.85 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 34 19.26 +/- 0.58 0.023% * 0.1205% (0.50 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 34 19.32 +/- 0.51 0.022% * 0.0474% (0.20 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 34 22.45 +/- 0.57 0.009% * 0.0954% (0.40 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 34 35.72 +/- 6.84 0.001% * 0.1626% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 0.31 A, eliminated. Peak unassigned. Peak 690 (0.97, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 0.749, residual support = 0.725: QG2 VAL 43 - HN LYS+ 34 5.27 +/- 0.33 80.299% * 96.4540% (0.88 0.75 0.73) = 99.844% kept QG1 VAL 43 - HN LYS+ 34 6.88 +/- 0.52 17.085% * 0.3977% (0.14 0.02 0.73) = 0.088% QG2 THR 41 - HN LYS+ 34 9.47 +/- 0.32 2.530% * 2.0642% (0.71 0.02 0.02) = 0.067% HG LEU 57 - HN LYS+ 34 18.55 +/- 0.53 0.045% * 0.5739% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LYS+ 34 18.80 +/- 0.51 0.041% * 0.5101% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 691 (4.39, 7.73, 118.92 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 42 - HN LYS+ 34 11.10 +/- 0.61 54.838% * 4.9220% (0.20 0.02 0.02) = 42.475% HA VAL 4 - HN LYS+ 34 13.74 +/- 0.30 15.321% * 9.9118% (0.40 0.02 0.02) = 23.897% HA ASP- 70 - HN LYS+ 34 17.50 +/- 0.18 3.571% * 21.6703% (0.87 0.02 0.02) = 12.179% HB2 SER 67 - HN LYS+ 34 13.10 +/- 0.57 20.544% * 2.9920% (0.12 0.02 0.02) = 9.673% HA1 GLY 59 - HN LYS+ 34 17.96 +/- 0.27 3.052% * 10.7612% (0.43 0.02 0.02) = 5.168% HA LYS+ 58 - HN LYS+ 34 19.74 +/- 0.33 1.747% * 17.7028% (0.71 0.02 0.02) = 4.866% HA GLN 56 - HN LYS+ 34 22.07 +/- 0.27 0.893% * 11.6316% (0.47 0.02 0.02) = 1.634% HA ARG+ 110 - HN LYS+ 34 43.72 +/- 7.65 0.034% * 20.4084% (0.82 0.02 0.02) = 0.109% Peak unassigned. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 6.97, residual support = 13.8: HA LYS+ 32 - HN LYS+ 34 3.83 +/- 0.09 99.909% * 99.8136% (0.61 6.97 13.84) = 100.000% kept HA ALA 24 - HN LYS+ 34 12.43 +/- 0.22 0.086% * 0.0825% (0.18 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 34 20.15 +/- 0.41 0.005% * 0.1039% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.34, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.883, support = 7.55, residual support = 82.5: HB3 LEU 35 - HN LYS+ 34 5.53 +/- 0.08 79.660% * 98.2940% (0.88 7.55 82.50) = 99.952% kept HG2 LYS+ 20 - HN LYS+ 34 7.84 +/- 0.59 10.520% * 0.1894% (0.64 0.02 0.02) = 0.025% HB2 LYS+ 20 - HN LYS+ 34 9.30 +/- 0.24 3.561% * 0.2179% (0.74 0.02 0.02) = 0.010% HB3 LEU 28 - HN LYS+ 34 9.53 +/- 0.28 3.081% * 0.2179% (0.74 0.02 0.02) = 0.009% QG2 THR 10 - HN LYS+ 34 12.09 +/- 0.23 0.735% * 0.2338% (0.79 0.02 0.02) = 0.002% HB3 LEU 7 - HN LYS+ 34 10.80 +/- 0.63 1.538% * 0.0725% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN LYS+ 34 12.52 +/- 0.31 0.596% * 0.0516% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 34 14.72 +/- 0.40 0.226% * 0.1270% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 34 17.66 +/- 0.96 0.079% * 0.2088% (0.71 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 34 36.74 +/- 7.07 0.004% * 0.1270% (0.43 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 34 67.21 +/- 7.10 0.000% * 0.2602% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 6.57, residual support = 88.5: O QB ASN 29 - HN ASN 29 2.60 +/- 0.26 98.917% * 98.3364% (0.99 6.57 88.47) = 99.999% kept HE2 LYS+ 32 - HN ASN 29 6.42 +/- 1.21 1.034% * 0.0673% (0.22 0.02 8.51) = 0.001% HB3 ASP- 70 - HN ASN 29 10.21 +/- 0.69 0.032% * 0.0840% (0.28 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 12.73 +/- 0.28 0.008% * 0.1471% (0.48 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASN 29 22.23 +/- 5.33 0.004% * 0.3016% (0.99 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASN 29 16.31 +/- 0.36 0.002% * 0.2195% (0.72 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 17.44 +/- 0.63 0.001% * 0.2711% (0.89 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 17.72 +/- 0.19 0.001% * 0.3022% (0.99 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 25.68 +/- 6.05 0.001% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASN 29 25.52 +/- 2.46 0.000% * 0.1955% (0.64 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 6.3, residual support = 88.5: O HA ASN 29 - HN ASN 29 2.80 +/- 0.03 98.962% * 97.6927% (0.68 6.30 88.47) = 99.998% kept HA ALA 65 - HN ASN 29 6.32 +/- 0.11 0.752% * 0.1393% (0.31 0.02 25.34) = 0.001% HA LYS+ 66 - HN ASN 29 7.54 +/- 0.22 0.263% * 0.3449% (0.76 0.02 0.02) = 0.001% HA LYS+ 69 - HN ASN 29 11.80 +/- 0.18 0.018% * 0.3770% (0.83 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 29 16.23 +/- 0.48 0.003% * 0.4474% (0.99 0.02 0.02) = 0.000% HA VAL 82 - HN ASN 29 17.05 +/- 0.41 0.002% * 0.2024% (0.45 0.02 0.02) = 0.000% HA ASP- 55 - HN ASN 29 21.31 +/- 0.49 0.001% * 0.3915% (0.86 0.02 0.02) = 0.000% HA SER 95 - HN ASN 29 26.23 +/- 2.98 0.000% * 0.4048% (0.89 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.523, support = 4.22, residual support = 7.79: HB3 SER 27 - HN ASN 29 3.58 +/- 0.37 97.124% * 95.4291% (0.52 4.22 7.80) = 99.982% kept HA LEU 68 - HN ASN 29 7.42 +/- 0.24 1.408% * 0.5566% (0.64 0.02 0.02) = 0.008% HA LYS+ 33 - HN ASN 29 8.29 +/- 0.19 0.722% * 0.8605% (0.99 0.02 0.02) = 0.007% HB3 SER 67 - HN ASN 29 9.05 +/- 0.40 0.444% * 0.4527% (0.52 0.02 0.02) = 0.002% HD3 PRO 23 - HN ASN 29 9.86 +/- 0.31 0.254% * 0.1328% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HN ASN 29 16.17 +/- 0.22 0.013% * 0.8529% (0.99 0.02 0.02) = 0.000% HB3 SER 45 - HN ASN 29 17.07 +/- 0.47 0.010% * 0.5566% (0.64 0.02 0.02) = 0.000% HA VAL 39 - HN ASN 29 16.97 +/- 0.35 0.010% * 0.2392% (0.28 0.02 0.02) = 0.000% HB THR 41 - HN ASN 29 17.20 +/- 0.40 0.009% * 0.1916% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 29 19.80 +/- 0.34 0.004% * 0.1507% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASN 29 41.96 +/- 9.94 0.001% * 0.3858% (0.45 0.02 0.02) = 0.000% QB SER 95 - HN ASN 29 22.95 +/- 2.79 0.002% * 0.1916% (0.22 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 8.16, residual support = 103.0: HA2 GLY 64 - HN ASN 29 2.73 +/- 0.32 100.000% *100.0000% (0.99 8.16 102.98) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.36, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 8.48, residual support = 77.3: HB3 LEU 28 - HN ASN 29 3.90 +/- 0.21 73.155% * 98.1489% (0.76 8.49 77.30) = 99.936% kept HG LEU 28 - HN ASN 29 4.79 +/- 0.62 26.574% * 0.1714% (0.56 0.02 77.30) = 0.063% HB3 LEU 35 - HN ASN 29 10.86 +/- 0.19 0.156% * 0.1136% (0.37 0.02 0.02) = 0.000% HB3 LEU 7 - HN ASN 29 13.27 +/- 0.41 0.048% * 0.2921% (0.96 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ASN 29 15.16 +/- 0.48 0.022% * 0.3000% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ASN 29 14.73 +/- 0.22 0.025% * 0.2313% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 15.30 +/- 0.26 0.020% * 0.2824% (0.93 0.02 0.02) = 0.000% QG LYS+ 109 - HN ASN 29 40.09 +/- 9.41 0.001% * 0.3000% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HN ASN 29 70.27 +/- 9.01 0.000% * 0.1136% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 67.26 +/- 9.22 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 7.41, residual support = 77.3: HB2 LEU 28 - HN ASN 29 2.93 +/- 0.13 97.479% * 99.4364% (0.99 7.41 77.30) = 99.999% kept HB2 LEU 31 - HN ASN 29 5.49 +/- 0.13 2.367% * 0.0418% (0.15 0.02 9.30) = 0.001% HB VAL 43 - HN ASN 29 9.35 +/- 0.45 0.098% * 0.1424% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASN 29 10.58 +/- 0.26 0.047% * 0.0675% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HN ASN 29 13.96 +/- 0.25 0.009% * 0.0418% (0.15 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASN 29 23.27 +/- 0.40 0.000% * 0.2701% (0.99 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.31, residual support = 36.6: T HN ASP- 30 - HN ASN 29 2.48 +/- 0.08 99.918% * 99.0169% (0.99 6.31 36.60) = 100.000% kept HN LEU 35 - HN ASN 29 9.09 +/- 0.12 0.042% * 0.1908% (0.60 0.02 0.02) = 0.000% HN LEU 71 - HN ASN 29 9.19 +/- 0.24 0.039% * 0.1073% (0.34 0.02 0.02) = 0.000% HN ASP- 54 - HN ASN 29 20.78 +/- 0.41 0.000% * 0.2728% (0.86 0.02 0.02) = 0.000% HN PHE 91 - HN ASN 29 23.41 +/- 1.10 0.000% * 0.2161% (0.68 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 36.05 +/- 8.40 0.000% * 0.0551% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 58.66 +/-10.15 0.000% * 0.1410% (0.45 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 8.84, residual support = 77.3: T HN LEU 28 - HN ASN 29 2.79 +/- 0.04 99.993% * 98.4533% (0.41 8.84 77.30) = 100.000% kept HN VAL 39 - HN ASN 29 14.49 +/- 0.26 0.005% * 0.2636% (0.48 0.02 0.02) = 0.000% HN MET 102 - HN ASN 29 28.65 +/- 6.27 0.001% * 0.5404% (0.99 0.02 0.02) = 0.000% HN ASP- 55 - HN ASN 29 21.34 +/- 0.59 0.001% * 0.2636% (0.48 0.02 0.02) = 0.000% HN SER 103 - HN ASN 29 30.48 +/- 6.71 0.000% * 0.3285% (0.60 0.02 0.02) = 0.000% HN GLN 56 - HN ASN 29 20.73 +/- 0.47 0.001% * 0.1506% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 3.62, residual support = 7.8: HA SER 27 - HN ASN 29 4.02 +/- 0.14 97.457% * 98.4652% (0.94 3.62 7.80) = 99.988% kept HA ASP- 63 - HN ASN 29 7.46 +/- 0.29 2.524% * 0.4399% (0.76 0.02 0.02) = 0.012% HA ASP- 52 - HN ASN 29 18.01 +/- 0.51 0.012% * 0.1777% (0.31 0.02 0.02) = 0.000% HA MET 18 - HN ASN 29 20.85 +/- 0.22 0.005% * 0.4180% (0.72 0.02 0.02) = 0.000% HA ASN 88 - HN ASN 29 24.87 +/- 1.15 0.002% * 0.4993% (0.86 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 7.41, residual support = 77.3: QD1 LEU 28 - HN ASN 29 4.32 +/- 0.72 100.000% *100.0000% (0.72 7.41 77.30) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.248, support = 7.4, residual support = 77.2: QD2 LEU 28 - HN ASN 29 4.30 +/- 0.34 89.498% * 96.1040% (0.25 7.41 77.30) = 99.912% kept HG LEU 71 - HN ASN 29 6.74 +/- 0.30 6.736% * 0.7144% (0.68 0.02 0.02) = 0.056% QD2 LEU 61 - HN ASN 29 8.01 +/- 0.54 2.464% * 0.9601% (0.92 0.02 0.02) = 0.027% QG2 ILE 79 - HN ASN 29 10.65 +/- 0.30 0.427% * 0.5472% (0.52 0.02 0.02) = 0.003% QD2 LEU 7 - HN ASN 29 11.20 +/- 0.42 0.321% * 0.2058% (0.20 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASN 29 12.58 +/- 0.32 0.154% * 0.2593% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASN 29 12.24 +/- 0.76 0.199% * 0.1821% (0.17 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASN 29 13.65 +/- 0.39 0.095% * 0.2892% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASN 29 15.39 +/- 0.35 0.047% * 0.5062% (0.48 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASN 29 14.79 +/- 0.50 0.060% * 0.2316% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 13.19 +/- 0.40 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.57, residual support = 88.5: T HD21 ASN 29 - HN ASN 29 2.65 +/- 0.34 100.000% *100.0000% (0.52 6.57 88.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.91, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 5.05, residual support = 36.6: HB2 ASP- 30 - HN ASN 29 4.35 +/- 0.18 78.859% * 97.6409% (0.96 5.05 36.60) = 99.930% kept HB2 ASP- 63 - HN ASN 29 6.88 +/- 0.81 6.275% * 0.3865% (0.96 0.02 0.02) = 0.031% HE3 LYS+ 33 - HN ASN 29 6.69 +/- 0.87 7.544% * 0.2908% (0.72 0.02 0.02) = 0.028% HE2 LYS+ 33 - HN ASN 29 7.36 +/- 1.17 4.975% * 0.0792% (0.20 0.02 0.02) = 0.005% HB2 ASP- 70 - HN ASN 29 9.96 +/- 0.58 0.578% * 0.3865% (0.96 0.02 0.02) = 0.003% HD3 LYS+ 33 - HN ASN 29 8.37 +/- 0.65 1.725% * 0.0792% (0.20 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN ASN 29 17.85 +/- 0.79 0.017% * 0.3925% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ASN 29 17.32 +/- 1.22 0.021% * 0.0792% (0.20 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASN 29 23.55 +/- 0.62 0.003% * 0.3060% (0.76 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASN 29 25.57 +/- 0.51 0.002% * 0.3591% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 2.08, residual support = 2.05: O QA GLY 87 - HN ASN 88 2.48 +/- 0.17 96.210% * 96.9104% (0.92 2.08 2.05) = 99.969% kept QA GLY 86 - HN ASN 88 4.62 +/- 0.48 3.786% * 0.7725% (0.76 0.02 0.02) = 0.031% HA GLU- 36 - HN ASN 88 13.76 +/- 0.72 0.004% * 0.9562% (0.94 0.02 0.02) = 0.000% HA LEU 28 - HN ASN 88 22.05 +/- 0.58 0.000% * 0.4920% (0.48 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 88 26.72 +/- 0.68 0.000% * 0.4532% (0.44 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 27.05 +/- 0.72 0.000% * 0.4156% (0.41 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 3.95, residual support = 44.7: O QB ASN 88 - HN ASN 88 2.64 +/- 0.32 99.998% * 99.2334% (0.99 3.95 44.66) = 100.000% kept HG2 GLU- 36 - HN ASN 88 17.01 +/- 0.66 0.002% * 0.2647% (0.52 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 26.20 +/- 0.90 0.000% * 0.5019% (0.99 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 3.95, residual support = 44.7: O HA ASN 88 - HN ASN 88 2.86 +/- 0.05 99.999% * 98.6194% (0.76 3.95 44.66) = 100.000% kept HA ASP- 63 - HN ASN 88 22.57 +/- 0.66 0.000% * 0.5674% (0.86 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 88 24.09 +/- 0.71 0.000% * 0.6313% (0.96 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 26.25 +/- 0.58 0.000% * 0.1819% (0.28 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.981, support = 0.0198, residual support = 11.9: HN ASN 12 - HN ASN 88 7.98 +/- 0.96 99.056% * 34.3020% (0.99 0.02 11.98) = 99.103% kept HN GLU- 60 - HN ASN 88 18.71 +/- 0.81 0.857% * 32.5205% (0.94 0.02 0.02) = 0.812% HN LEU 68 - HN ASN 88 26.63 +/- 0.50 0.087% * 33.1775% (0.96 0.02 0.02) = 0.084% Distance limit 4.65 A violated in 20 structures by 3.33 A, eliminated. Peak unassigned. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.62, residual support = 44.7: T HD21 ASN 88 - HN ASN 88 3.33 +/- 1.51 99.953% * 99.0071% (0.98 3.62 44.66) = 100.000% kept HN PHE 16 - HN ASN 88 15.03 +/- 1.21 0.040% * 0.4951% (0.89 0.02 0.02) = 0.000% HN TYR 77 - HN ASN 88 24.82 +/- 0.64 0.003% * 0.2475% (0.44 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 24.62 +/- 1.22 0.003% * 0.0967% (0.17 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 28.87 +/- 0.63 0.001% * 0.1535% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.491, support = 4.43, residual support = 40.5: O HA ASP- 15 - HN PHE 16 2.97 +/- 0.33 94.895% * 98.5864% (0.49 4.44 40.56) = 99.977% kept HA PRO 17 - HN PHE 16 5.00 +/- 0.17 5.099% * 0.4215% (0.47 0.02 152.74) = 0.023% HA ARG+ 47 - HN PHE 16 16.74 +/- 0.69 0.003% * 0.2703% (0.30 0.02 0.02) = 0.000% HA THR 42 - HN PHE 16 19.03 +/- 0.84 0.002% * 0.2882% (0.32 0.02 0.02) = 0.000% HA LEU 61 - HN PHE 16 21.87 +/- 0.77 0.001% * 0.1672% (0.18 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 26.13 +/- 0.67 0.000% * 0.1672% (0.18 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 61.78 +/- 7.47 0.000% * 0.0992% (0.11 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 718 (2.92, 7.63, 118.84 ppm): 12 chemical-shift based assignments, quality = 0.488, support = 7.06, residual support = 137.6: O HB3 PHE 16 - HN PHE 16 3.23 +/- 0.49 99.976% * 98.2292% (0.49 7.06 137.56) = 100.000% kept HB2 ASP- 54 - HN PHE 16 17.39 +/- 1.04 0.005% * 0.1590% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - HN PHE 16 15.27 +/- 1.01 0.012% * 0.0492% (0.09 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 16 23.79 +/- 0.58 0.001% * 0.2802% (0.49 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 23.59 +/- 1.04 0.001% * 0.2436% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 22.60 +/- 0.90 0.001% * 0.1477% (0.26 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 16 25.72 +/- 0.79 0.001% * 0.2802% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 22.40 +/- 1.00 0.001% * 0.0958% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN PHE 16 22.52 +/- 1.22 0.001% * 0.0958% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 22.72 +/- 1.28 0.001% * 0.0958% (0.17 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 28.44 +/- 0.80 0.000% * 0.2802% (0.49 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 32.30 +/- 7.32 0.000% * 0.0433% (0.08 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 7.6, residual support = 40.6: T HN ASP- 15 - HN PHE 16 2.46 +/- 0.59 99.802% * 99.2803% (0.34 7.60 40.56) = 100.000% kept T HN ALA 13 - HN PHE 16 7.91 +/- 0.17 0.190% * 0.2306% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HN PHE 16 13.84 +/- 0.88 0.007% * 0.0587% (0.08 0.02 0.02) = 0.000% HN SER 95 - HN PHE 16 23.73 +/- 1.56 0.000% * 0.2152% (0.28 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 25.26 +/- 0.71 0.000% * 0.2152% (0.28 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 7.58, residual support = 137.6: O HA PHE 16 - HN PHE 16 2.93 +/- 0.02 100.000% *100.0000% (0.41 7.58 137.56) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.483, support = 5.45, residual support = 40.6: QB ASP- 15 - HN PHE 16 3.71 +/- 0.27 99.839% * 99.1947% (0.48 5.45 40.56) = 100.000% kept HB3 ASP- 90 - HN PHE 16 12.04 +/- 0.96 0.107% * 0.3333% (0.44 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 16 17.28 +/- 1.05 0.012% * 0.3643% (0.48 0.02 0.02) = 0.000% HB3 ASP- 83 - HN PHE 16 14.09 +/- 0.79 0.041% * 0.0574% (0.08 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 16 25.07 +/- 0.86 0.001% * 0.0503% (0.07 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 6.36, residual support = 137.6: O HB2 PHE 16 - HN PHE 16 3.37 +/- 0.34 99.997% * 99.9539% (0.45 6.36 137.56) = 100.000% kept HA VAL 73 - HN PHE 16 19.91 +/- 0.84 0.003% * 0.0461% (0.07 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 5.62, residual support = 17.2: QG2 THR 14 - HN PHE 16 2.59 +/- 0.85 98.016% * 98.2726% (0.44 5.62 17.20) = 99.997% kept QG2 THR 10 - HN PHE 16 6.56 +/- 0.63 1.828% * 0.1398% (0.18 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN PHE 16 10.22 +/- 0.89 0.110% * 0.3763% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN PHE 16 14.01 +/- 0.47 0.014% * 0.2831% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN PHE 16 12.21 +/- 0.54 0.030% * 0.0683% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - HN PHE 16 22.01 +/- 0.74 0.001% * 0.3763% (0.48 0.02 0.02) = 0.000% QG2 THR 2 - HN PHE 16 23.73 +/- 1.35 0.000% * 0.3382% (0.43 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN PHE 16 23.45 +/- 0.79 0.001% * 0.0772% (0.10 0.02 0.02) = 0.000% QG2 THR 111 - HN PHE 16 36.16 +/- 6.47 0.000% * 0.0683% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.319, support = 8.57, residual support = 137.6: QD PHE 16 - HN PHE 16 2.66 +/- 0.58 99.727% * 99.0813% (0.32 8.57 137.56) = 99.999% kept HE1 HIS 80 - HN PHE 16 7.92 +/- 0.69 0.254% * 0.3383% (0.47 0.02 0.02) = 0.001% QE PHE 91 - HN PHE 16 12.24 +/- 0.72 0.018% * 0.3207% (0.44 0.02 0.02) = 0.000% HN ASP- 63 - HN PHE 16 23.68 +/- 0.71 0.000% * 0.2597% (0.36 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 3.35, residual support = 17.2: HB THR 14 - HN PHE 16 4.04 +/- 0.52 99.861% * 96.5816% (0.47 3.35 17.20) = 99.999% kept HA GLU- 89 - HN PHE 16 15.31 +/- 1.05 0.043% * 0.5978% (0.48 0.02 0.02) = 0.000% HA VAL 84 - HN PHE 16 15.57 +/- 0.56 0.036% * 0.4883% (0.39 0.02 0.02) = 0.000% HA LEU 37 - HN PHE 16 17.51 +/- 0.66 0.018% * 0.5978% (0.48 0.02 0.02) = 0.000% HA1 GLY 76 - HN PHE 16 16.29 +/- 0.59 0.028% * 0.1696% (0.14 0.02 0.02) = 0.000% HA THR 85 - HN PHE 16 19.32 +/- 0.48 0.010% * 0.3209% (0.26 0.02 0.02) = 0.000% HA GLU- 98 - HN PHE 16 24.13 +/- 2.96 0.004% * 0.5290% (0.43 0.02 0.02) = 0.000% HA THR 2 - HN PHE 16 28.68 +/- 0.48 0.001% * 0.1521% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN PHE 16 64.22 +/- 7.62 0.000% * 0.5630% (0.45 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 3.35, residual support = 17.2: HA THR 14 - HN PHE 16 4.13 +/- 0.54 72.569% * 96.7943% (0.44 3.35 17.20) = 99.883% kept HB THR 11 - HN PHE 16 5.56 +/- 1.08 26.172% * 0.2889% (0.22 0.02 0.02) = 0.108% HA ALA 13 - HN PHE 16 8.00 +/- 0.44 1.202% * 0.5160% (0.39 0.02 0.02) = 0.009% HA ASP- 90 - HN PHE 16 14.10 +/- 1.09 0.045% * 0.6386% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - HN PHE 16 20.67 +/- 1.33 0.005% * 0.3908% (0.30 0.02 0.02) = 0.000% HA THR 62 - HN PHE 16 22.70 +/- 0.64 0.003% * 0.6386% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN PHE 16 22.39 +/- 0.55 0.003% * 0.2649% (0.20 0.02 0.02) = 0.000% HA MET 96 - HN PHE 16 24.85 +/- 1.70 0.002% * 0.4679% (0.36 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 0.0196, residual support = 0.0196: HA THR 10 - HN PHE 16 5.44 +/- 0.76 98.897% * 14.1873% (0.22 0.02 0.02) = 97.851% kept HA ILE 79 - HN PHE 16 13.20 +/- 0.76 0.519% * 25.3390% (0.39 0.02 0.02) = 0.916% HA ASP- 83 - HN PHE 16 14.68 +/- 0.52 0.299% * 30.5392% (0.48 0.02 0.02) = 0.638% HA ASP- 54 - HN PHE 16 14.86 +/- 0.96 0.285% * 29.9345% (0.47 0.02 0.02) = 0.594% Distance limit 5.50 A violated in 10 structures by 0.31 A, eliminated. Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.88, support = 3.6, residual support = 21.1: O HB VAL 82 - HN VAL 82 3.53 +/- 0.35 96.053% * 96.9127% (0.88 3.60 21.15) = 99.991% kept QB LYS+ 32 - HN VAL 82 8.08 +/- 0.32 0.791% * 0.5378% (0.88 0.02 0.02) = 0.005% HB2 LEU 35 - HN VAL 82 7.65 +/- 0.24 1.103% * 0.1074% (0.18 0.02 0.02) = 0.001% HG LEU 35 - HN VAL 82 8.23 +/- 0.62 0.844% * 0.1074% (0.18 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 82 8.07 +/- 0.08 0.755% * 0.0756% (0.12 0.02 0.02) = 0.001% QB GLU- 60 - HN VAL 82 10.28 +/- 0.40 0.184% * 0.2433% (0.40 0.02 0.02) = 0.000% HB2 LEU 50 - HN VAL 82 11.32 +/- 0.44 0.101% * 0.3727% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN VAL 82 11.45 +/- 0.43 0.102% * 0.3072% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 82 15.98 +/- 0.39 0.013% * 0.3940% (0.64 0.02 0.02) = 0.000% HG3 PRO 17 - HN VAL 82 17.07 +/- 0.56 0.008% * 0.5319% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 82 14.27 +/- 0.45 0.025% * 0.0919% (0.15 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 82 15.54 +/- 1.45 0.017% * 0.0950% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 21.31 +/- 0.37 0.002% * 0.2231% (0.36 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.678, support = 3.99, residual support = 21.1: QG1 VAL 82 - HN VAL 82 2.35 +/- 0.10 99.855% * 98.9031% (0.68 3.99 21.15) = 100.000% kept QD1 ILE 79 - HN VAL 82 7.56 +/- 0.71 0.110% * 0.2001% (0.27 0.02 0.02) = 0.000% QD1 LEU 57 - HN VAL 82 9.78 +/- 0.79 0.022% * 0.2001% (0.27 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 82 12.28 +/- 0.45 0.005% * 0.2212% (0.30 0.02 0.02) = 0.000% QD1 LEU 31 - HN VAL 82 11.72 +/- 0.27 0.007% * 0.1136% (0.16 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 82 19.79 +/- 0.19 0.000% * 0.2001% (0.27 0.02 0.02) = 0.000% QG1 VAL 4 - HN VAL 82 19.58 +/- 0.24 0.000% * 0.1617% (0.22 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 2.65, residual support = 13.0: O HA ALA 81 - HN VAL 82 2.19 +/- 0.00 99.990% * 98.8526% (0.88 2.65 12.98) = 100.000% kept HA LEU 50 - HN VAL 82 10.30 +/- 0.14 0.009% * 0.5457% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN VAL 82 17.37 +/- 0.30 0.000% * 0.6017% (0.71 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.88, support = 2.36, residual support = 13.0: QB ALA 81 - HN VAL 82 3.40 +/- 0.03 99.254% * 98.6224% (0.88 2.36 12.98) = 99.998% kept QG2 THR 10 - HN VAL 82 8.07 +/- 0.08 0.563% * 0.1907% (0.20 0.02 0.02) = 0.001% HB3 LEU 50 - HN VAL 82 11.79 +/- 0.26 0.058% * 0.4765% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 82 10.97 +/- 0.51 0.093% * 0.2340% (0.25 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 82 13.10 +/- 0.70 0.033% * 0.4765% (0.50 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.46, residual support = 35.9: T HN ARG+ 47 - HN VAL 82 2.37 +/- 0.09 100.000% *100.0000% (0.87 7.46 35.85) = 100.000% kept Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 3.74, residual support = 21.1: O HA VAL 82 - HN VAL 82 2.89 +/- 0.01 99.983% * 98.1571% (0.89 3.74 21.15) = 100.000% kept HA ASP- 55 - HN VAL 82 13.78 +/- 0.45 0.009% * 0.3816% (0.64 0.02 0.02) = 0.000% HA SER 95 - HN VAL 82 16.71 +/- 1.80 0.004% * 0.3610% (0.61 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 82 17.39 +/- 0.46 0.002% * 0.3816% (0.64 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 18.59 +/- 0.34 0.001% * 0.2558% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 19.90 +/- 0.41 0.001% * 0.0811% (0.14 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 37.61 +/- 5.94 0.000% * 0.2356% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 43.61 +/- 6.06 0.000% * 0.1461% (0.25 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 740 (0.86, 8.62, 118.62 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 1.9, residual support = 3.49: QG2 VAL 39 - HN VAL 82 4.33 +/- 0.56 50.883% * 90.5254% (0.64 1.92 3.52) = 99.009% kept QG1 VAL 84 - HN VAL 82 5.14 +/- 1.12 27.187% * 1.0376% (0.71 0.02 6.81) = 0.606% QG2 ILE 9 - HN VAL 82 5.78 +/- 0.24 9.157% * 0.9903% (0.68 0.02 0.02) = 0.195% QG2 VAL 84 - HN VAL 82 6.32 +/- 0.58 7.377% * 0.6308% (0.43 0.02 6.81) = 0.100% QG2 ILE 79 - HN VAL 82 6.88 +/- 0.43 3.483% * 0.5810% (0.40 0.02 0.02) = 0.044% QD1 ILE 9 - HN VAL 82 8.24 +/- 0.58 1.205% * 1.1241% (0.77 0.02 0.02) = 0.029% QD2 LEU 37 - HN VAL 82 10.63 +/- 0.46 0.229% * 1.2930% (0.89 0.02 0.02) = 0.006% QD1 LEU 50 - HN VAL 82 11.35 +/- 0.50 0.179% * 1.0824% (0.74 0.02 0.02) = 0.004% QD1 LEU 7 - HN VAL 82 11.25 +/- 0.50 0.179% * 0.7860% (0.54 0.02 0.02) = 0.003% QD1 LEU 68 - HN VAL 82 12.32 +/- 0.37 0.104% * 1.2930% (0.89 0.02 0.02) = 0.003% HG LEU 71 - HN VAL 82 16.68 +/- 0.67 0.018% * 0.4000% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 82 43.71 +/- 4.86 0.000% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.885, support = 2.72, residual support = 13.4: HG3 MET 46 - HN VAL 82 3.97 +/- 0.37 97.208% * 94.4259% (0.89 2.72 13.39) = 99.984% kept HB ILE 9 - HN VAL 82 9.12 +/- 0.28 0.743% * 0.6583% (0.84 0.02 0.02) = 0.005% HG3 GLU- 60 - HN VAL 82 9.41 +/- 0.54 0.714% * 0.6424% (0.82 0.02 0.02) = 0.005% HB ILE 79 - HN VAL 82 9.73 +/- 0.06 0.502% * 0.4221% (0.54 0.02 0.02) = 0.002% QB MET 18 - HN VAL 82 9.75 +/- 0.25 0.497% * 0.3120% (0.40 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN VAL 82 12.50 +/- 0.25 0.112% * 0.6943% (0.89 0.02 0.02) = 0.001% QB LYS+ 99 - HN VAL 82 15.23 +/- 2.20 0.051% * 0.4221% (0.54 0.02 0.02) = 0.000% QG MET 102 - HN VAL 82 19.30 +/- 3.29 0.020% * 0.6036% (0.77 0.02 0.02) = 0.000% QG MET 96 - HN VAL 82 15.14 +/- 2.67 0.063% * 0.1735% (0.22 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 82 16.62 +/- 0.27 0.020% * 0.5053% (0.64 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 82 16.75 +/- 0.63 0.019% * 0.4221% (0.54 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 82 17.05 +/- 3.25 0.034% * 0.2148% (0.27 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 82 17.04 +/- 0.40 0.017% * 0.1377% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 82 51.97 +/- 6.16 0.000% * 0.3661% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 2.72, residual support = 13.4: HA MET 46 - HN VAL 82 3.98 +/- 0.05 82.467% * 99.5997% (0.61 2.72 13.39) = 99.915% kept HA THR 11 - HN VAL 82 5.18 +/- 0.28 17.533% * 0.4003% (0.33 0.02 0.02) = 0.085% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 2.63, residual support = 35.8: HG2 ARG+ 47 - HN VAL 82 5.53 +/- 0.07 83.891% * 94.6764% (0.89 2.64 35.85) = 99.893% kept QG2 THR 10 - HN VAL 82 8.07 +/- 0.08 8.719% * 0.5625% (0.69 0.02 0.02) = 0.062% HB3 GLN 49 - HN VAL 82 8.69 +/- 0.08 5.597% * 0.4654% (0.57 0.02 1.19) = 0.033% HB2 LEU 57 - HN VAL 82 13.33 +/- 0.90 0.476% * 0.7052% (0.87 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN VAL 82 14.44 +/- 0.32 0.268% * 0.6453% (0.80 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN VAL 82 14.27 +/- 0.45 0.289% * 0.5624% (0.69 0.02 0.02) = 0.002% QD LYS+ 58 - HN VAL 82 14.88 +/- 0.25 0.223% * 0.7131% (0.88 0.02 0.02) = 0.002% HB3 LEU 37 - HN VAL 82 13.20 +/- 0.42 0.462% * 0.2454% (0.30 0.02 0.02) = 0.001% QD LYS+ 66 - HN VAL 82 20.69 +/- 0.34 0.031% * 0.4364% (0.54 0.02 0.02) = 0.000% QD LYS+ 69 - HN VAL 82 19.51 +/- 0.32 0.044% * 0.2700% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 82 49.70 +/- 6.04 0.000% * 0.7179% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.419, support = 0.013, residual support = 0.013: HB3 LEU 35 - HN VAL 82 6.21 +/- 0.23 52.851% * 11.7961% (0.64 0.02 0.02) = 65.080% kept QG2 THR 10 - HN VAL 82 8.07 +/- 0.08 10.761% * 14.1174% (0.77 0.02 0.02) = 15.858% HG12 ILE 48 - HN VAL 82 6.74 +/- 0.30 32.771% * 4.5166% (0.25 0.02 2.96) = 15.451% HG2 LYS+ 20 - HN VAL 82 11.73 +/- 0.56 1.186% * 16.2087% (0.89 0.02 0.02) = 2.007% HB2 LYS+ 20 - HN VAL 82 12.17 +/- 0.24 0.921% * 5.5412% (0.30 0.02 0.02) = 0.533% HG3 LYS+ 58 - HN VAL 82 15.03 +/- 0.49 0.262% * 15.9231% (0.87 0.02 0.02) = 0.436% QG LYS+ 92 - HN VAL 82 12.69 +/- 0.98 0.793% * 4.0507% (0.22 0.02 0.02) = 0.335% HB3 LEU 28 - HN VAL 82 14.20 +/- 0.74 0.383% * 5.5412% (0.30 0.02 0.02) = 0.222% HB3 LYS+ 21 - HN VAL 82 18.61 +/- 0.27 0.072% * 10.5088% (0.57 0.02 0.02) = 0.079% QG LYS+ 120 - HN VAL 82 63.95 +/- 6.15 0.000% * 11.7961% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.472, support = 0.0175, residual support = 0.0175: HN LYS+ 32 - HN VAL 82 11.13 +/- 0.32 82.732% * 59.6015% (0.54 0.02 0.02) = 87.606% kept HN LYS+ 20 - HN VAL 82 14.48 +/- 0.29 17.268% * 40.3985% (0.36 0.02 0.02) = 12.394% Distance limit 5.50 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.41, residual support = 23.2: O HB3 ASP- 55 - HN ASP- 55 3.84 +/- 0.19 99.996% * 99.1981% (0.46 3.41 23.24) = 100.000% kept HG3 MET 26 - HN ASP- 55 21.10 +/- 1.07 0.004% * 0.8019% (0.63 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 3.91, residual support = 23.2: O HA ASP- 55 - HN ASP- 55 2.45 +/- 0.23 99.992% * 96.5842% (0.66 3.91 23.24) = 100.000% kept HA ASP- 75 - HN ASP- 55 12.71 +/- 0.56 0.005% * 0.6110% (0.82 0.02 0.02) = 0.000% HA LYS+ 69 - HN ASP- 55 16.48 +/- 0.62 0.001% * 0.5963% (0.80 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 16.74 +/- 0.70 0.001% * 0.2203% (0.30 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 21.47 +/- 0.61 0.000% * 0.5172% (0.69 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 55 23.34 +/- 0.64 0.000% * 0.5603% (0.75 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 20.56 +/- 0.82 0.000% * 0.1278% (0.17 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 24.40 +/- 0.56 0.000% * 0.2656% (0.36 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 55 29.28 +/- 2.20 0.000% * 0.5172% (0.69 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.81, residual support = 32.1: T HN ASP- 54 - HN ASP- 55 1.90 +/- 0.05 99.999% * 99.2100% (0.87 7.81 32.10) = 100.000% kept T HN LEU 71 - HN ASP- 55 16.85 +/- 0.65 0.000% * 0.1644% (0.56 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 55 18.14 +/- 1.09 0.000% * 0.0954% (0.33 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 21.72 +/- 0.60 0.000% * 0.2123% (0.72 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 18.94 +/- 0.67 0.000% * 0.0784% (0.27 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 24.64 +/- 1.32 0.000% * 0.0503% (0.17 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 38.51 +/- 6.17 0.000% * 0.1045% (0.36 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 60.18 +/- 7.99 0.000% * 0.0503% (0.17 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 74.73 +/- 8.24 0.000% * 0.0344% (0.12 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 3.79, residual support = 32.1: O HA ASP- 54 - HN ASP- 55 3.35 +/- 0.31 99.565% * 96.9595% (0.39 3.79 32.10) = 99.996% kept HA ILE 79 - HN ASP- 55 8.66 +/- 0.69 0.337% * 0.7381% (0.56 0.02 0.02) = 0.003% HA THR 10 - HN ASP- 55 11.54 +/- 0.81 0.063% * 1.0793% (0.82 0.02 0.02) = 0.001% HA ASN 12 - HN ASP- 55 12.99 +/- 0.70 0.033% * 1.0233% (0.78 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 55 19.76 +/- 0.61 0.003% * 0.1998% (0.15 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.08, residual support = 17.3: HA2 GLY 53 - HN ASP- 55 5.19 +/- 0.19 99.991% * 99.6936% (0.78 3.08 17.32) = 100.000% kept HA2 GLY 40 - HN ASP- 55 24.76 +/- 0.66 0.009% * 0.1800% (0.22 0.02 0.02) = 0.000% HA2 GLY 108 - HN ASP- 55 43.90 +/- 7.24 0.001% * 0.1264% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.3: HA1 GLY 53 - HN ASP- 55 4.47 +/- 0.50 99.999% * 98.9781% (0.87 3.08 17.32) = 100.000% kept HA VAL 97 - HN ASP- 55 30.81 +/- 2.63 0.001% * 0.6313% (0.85 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 55 61.00 +/- 8.08 0.000% * 0.3906% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 753 (2.94, 8.28, 118.51 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 3.28, residual support = 14.2: HB2 PHE 51 - HN ASP- 55 3.05 +/- 0.52 66.196% * 95.2874% (0.72 3.29 14.19) = 99.819% kept O HB2 ASP- 55 - HN ASP- 55 3.43 +/- 0.25 33.640% * 0.3377% (0.42 0.02 23.24) = 0.180% HE3 LYS+ 58 - HN ASP- 55 9.09 +/- 1.02 0.147% * 0.6801% (0.85 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN ASP- 55 13.23 +/- 1.02 0.011% * 0.1373% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 55 17.41 +/- 1.10 0.002% * 0.3650% (0.46 0.02 0.02) = 0.000% HG2 MET 26 - HN ASP- 55 20.13 +/- 0.78 0.001% * 0.4208% (0.53 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 55 19.22 +/- 0.73 0.001% * 0.2852% (0.36 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 55 20.04 +/- 0.57 0.001% * 0.2852% (0.36 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 55 24.47 +/- 0.91 0.000% * 0.6801% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 55 24.91 +/- 1.30 0.000% * 0.6801% (0.85 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 55 22.21 +/- 0.65 0.000% * 0.2852% (0.36 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 55 41.40 +/- 6.93 0.000% * 0.5556% (0.69 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 1 structures by 0.01 A, kept. Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 4.61, residual support = 17.3: T HN GLY 53 - HN ASP- 55 3.17 +/- 0.17 100.000% * 99.9010% (0.75 4.61 17.32) = 100.000% kept HN VAL 97 - HN ASP- 55 30.40 +/- 2.18 0.000% * 0.0990% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.856, support = 5.9, residual support = 43.7: QD LYS+ 69 - HN LYS+ 69 2.70 +/- 0.45 71.906% * 98.0323% (0.86 5.91 43.75) = 99.856% kept O HB3 LYS+ 69 - HN LYS+ 69 3.29 +/- 0.43 28.014% * 0.3618% (0.93 0.02 43.75) = 0.144% HG LEU 61 - HN LYS+ 69 10.40 +/- 1.12 0.038% * 0.3318% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 69 12.19 +/- 0.61 0.011% * 0.2364% (0.61 0.02 0.02) = 0.000% QD LYS+ 58 - HN LYS+ 69 11.75 +/- 1.24 0.020% * 0.0757% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 69 14.91 +/- 0.51 0.004% * 0.3318% (0.86 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 14.96 +/- 0.32 0.003% * 0.3264% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 69 14.67 +/- 0.75 0.004% * 0.1305% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 21.21 +/- 0.39 0.000% * 0.0670% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 69.89 +/- 8.06 0.000% * 0.1063% (0.27 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.89, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.275, support = 5.81, residual support = 43.8: O HB2 LYS+ 69 - HN LYS+ 69 2.42 +/- 0.40 99.202% * 93.8136% (0.27 5.81 43.75) = 99.994% kept HB2 LYS+ 66 - HN LYS+ 69 5.84 +/- 0.17 0.789% * 0.6571% (0.56 0.02 6.12) = 0.006% HB3 LYS+ 33 - HN LYS+ 69 14.26 +/- 0.30 0.004% * 0.9294% (0.79 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 69 14.64 +/- 0.38 0.003% * 0.2894% (0.25 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 69 20.28 +/- 0.42 0.000% * 0.8428% (0.72 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 69 17.12 +/- 0.67 0.001% * 0.2894% (0.25 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 69 31.49 +/- 4.67 0.000% * 1.0714% (0.91 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 69 28.49 +/- 0.54 0.000% * 0.9294% (0.79 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 69 29.58 +/- 3.68 0.000% * 0.6571% (0.56 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 69 27.29 +/- 2.76 0.000% * 0.5204% (0.44 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.518, support = 3.15, residual support = 23.8: O HA LYS+ 69 - HN LYS+ 69 2.81 +/- 0.02 37.960% * 65.3093% (0.95 5.79 43.75) = 54.360% kept HB2 SER 67 - HN LYS+ 69 2.62 +/- 0.49 61.815% * 33.6715% (0.52 5.48 36.65) = 45.639% HA LYS+ 66 - HN LYS+ 69 7.24 +/- 0.20 0.130% * 0.2317% (0.98 0.02 6.12) = 0.001% HA ASP- 75 - HN LYS+ 69 9.84 +/- 0.49 0.022% * 0.1418% (0.60 0.02 0.02) = 0.000% HA ALA 65 - HN LYS+ 69 10.73 +/- 0.10 0.012% * 0.1872% (0.79 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 69 8.38 +/- 0.23 0.055% * 0.0409% (0.17 0.02 0.02) = 0.000% HA ASN 29 - HN LYS+ 69 11.84 +/- 0.16 0.007% * 0.2338% (0.99 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 69 19.19 +/- 0.54 0.000% * 0.0877% (0.37 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 69 33.23 +/- 3.03 0.000% * 0.0961% (0.41 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 5.69, residual support = 20.6: QE TYR 5 - HN LYS+ 69 3.34 +/- 0.39 100.000% *100.0000% (0.89 5.69 20.58) = 100.000% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.624, support = 0.0137, residual support = 4.18: HG3 LYS+ 66 - HN LYS+ 69 5.71 +/- 0.14 67.142% * 15.4654% (0.91 0.02 6.12) = 68.410% kept HG2 LYS+ 66 - HN LYS+ 69 6.76 +/- 0.30 25.002% * 15.0250% (0.89 0.02 6.12) = 24.749% QB ALA 65 - HN LYS+ 69 9.07 +/- 0.15 4.177% * 16.1683% (0.95 0.02 0.02) = 4.449% HB2 ARG+ 74 - HN LYS+ 69 9.68 +/- 0.49 2.980% * 8.8144% (0.52 0.02 0.02) = 1.731% HG2 LYS+ 58 - HN LYS+ 69 13.23 +/- 0.87 0.475% * 13.4152% (0.79 0.02 0.02) = 0.420% QG2 THR 10 - HN LYS+ 69 14.96 +/- 0.32 0.210% * 16.6695% (0.98 0.02 0.02) = 0.230% QB ALA 13 - HN LYS+ 69 23.51 +/- 0.49 0.014% * 11.5081% (0.68 0.02 0.02) = 0.011% QG LYS+ 119 - HN LYS+ 69 72.37 +/- 8.44 0.000% * 2.9341% (0.17 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 6.16, residual support = 15.5: HA ALA 24 - HN LYS+ 69 4.13 +/- 0.23 81.791% * 99.4028% (0.95 6.16 15.46) = 99.972% kept HA2 GLY 25 - HN LYS+ 69 5.34 +/- 0.14 18.120% * 0.1256% (0.37 0.02 5.18) = 0.028% HA LYS+ 32 - HN LYS+ 69 12.97 +/- 0.18 0.088% * 0.1628% (0.48 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 69 25.64 +/- 0.57 0.001% * 0.3088% (0.91 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 7.03, residual support = 39.1: HB3 LEU 68 - HN LYS+ 69 3.35 +/- 0.33 98.625% * 98.7311% (0.95 7.03 39.15) = 99.998% kept QG2 THR 2 - HN LYS+ 69 8.42 +/- 0.85 0.717% * 0.2523% (0.86 0.02 0.02) = 0.002% HG2 ARG+ 74 - HN LYS+ 69 8.49 +/- 1.27 0.596% * 0.0576% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 69 13.37 +/- 0.21 0.028% * 0.2112% (0.72 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 69 16.37 +/- 0.42 0.009% * 0.2807% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 69 14.96 +/- 0.32 0.015% * 0.1043% (0.35 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 69 21.01 +/- 1.35 0.002% * 0.2609% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 69 16.26 +/- 0.33 0.009% * 0.0509% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 69 46.47 +/- 8.06 0.000% * 0.0509% (0.17 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 763 (0.62, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 1.32, residual support = 15.5: QB ALA 24 - HN LYS+ 69 3.90 +/- 0.21 99.709% * 99.3048% (0.99 1.32 15.46) = 99.999% kept QD1 LEU 35 - HN LYS+ 69 11.02 +/- 0.31 0.210% * 0.4635% (0.30 0.02 0.02) = 0.001% QD1 ILE 48 - HN LYS+ 69 13.01 +/- 0.65 0.081% * 0.2317% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 6.17, residual support = 39.1: QD1 LEU 68 - HN LYS+ 69 4.71 +/- 0.27 43.802% * 97.8574% (0.93 6.17 39.15) = 99.878% kept HG LEU 71 - HN LYS+ 69 4.62 +/- 0.22 48.903% * 0.0663% (0.20 0.02 11.00) = 0.076% QD1 LEU 50 - HN LYS+ 69 7.37 +/- 0.49 3.081% * 0.3171% (0.93 0.02 0.02) = 0.023% QD1 LEU 7 - HN LYS+ 69 7.12 +/- 0.32 3.760% * 0.2562% (0.76 0.02 0.02) = 0.022% QG2 ILE 79 - HN LYS+ 69 11.10 +/- 0.35 0.254% * 0.1035% (0.30 0.02 0.02) = 0.001% QD1 ILE 9 - HN LYS+ 69 13.28 +/- 1.00 0.098% * 0.2434% (0.72 0.02 0.02) = 0.001% QG2 ILE 9 - HN LYS+ 69 14.56 +/- 0.31 0.049% * 0.2033% (0.60 0.02 0.02) = 0.000% QD2 LEU 37 - HN LYS+ 69 16.42 +/- 0.66 0.024% * 0.3285% (0.97 0.02 0.02) = 0.000% QG2 VAL 39 - HN LYS+ 69 18.28 +/- 0.36 0.013% * 0.1898% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN LYS+ 69 19.42 +/- 0.67 0.009% * 0.2168% (0.64 0.02 0.02) = 0.000% QG2 VAL 84 - HN LYS+ 69 20.29 +/- 0.51 0.007% * 0.1143% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 69 54.25 +/- 7.36 0.000% * 0.1035% (0.30 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 14 chemical-shift based assignments, quality = 0.575, support = 4.74, residual support = 25.4: HB2 LEU 68 - HN LYS+ 69 3.81 +/- 0.47 65.909% * 44.5428% (0.89 7.31 39.15) = 64.862% kept HG LEU 68 - HN LYS+ 69 4.82 +/- 0.78 29.243% * 54.3644% (0.95 8.29 39.15) = 35.125% HB2 MET 26 - HN LYS+ 69 6.70 +/- 0.34 2.232% * 0.1311% (0.95 0.02 0.02) = 0.006% HG2 GLU- 3 - HN LYS+ 69 8.51 +/- 1.91 1.442% * 0.1347% (0.98 0.02 0.02) = 0.004% HG3 GLU- 3 - HN LYS+ 69 8.63 +/- 1.56 0.874% * 0.1347% (0.98 0.02 0.02) = 0.003% HG2 PRO 23 - HN LYS+ 69 9.59 +/- 0.17 0.239% * 0.0419% (0.30 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 69 13.14 +/- 0.85 0.037% * 0.0238% (0.17 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 69 19.11 +/- 0.78 0.004% * 0.1219% (0.89 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LYS+ 69 19.22 +/- 0.69 0.004% * 0.0987% (0.72 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LYS+ 69 18.28 +/- 1.05 0.005% * 0.0464% (0.34 0.02 0.02) = 0.000% HG2 GLN 49 - HN LYS+ 69 16.59 +/- 0.66 0.009% * 0.0210% (0.15 0.02 0.02) = 0.000% QG GLU- 89 - HN LYS+ 69 26.89 +/- 0.58 0.000% * 0.1311% (0.95 0.02 0.02) = 0.000% QG GLU- 98 - HN LYS+ 69 29.75 +/- 3.71 0.000% * 0.0987% (0.72 0.02 0.02) = 0.000% QG GLU- 101 - HN LYS+ 69 32.01 +/- 4.69 0.000% * 0.1088% (0.79 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.581, support = 2.78, residual support = 21.6: HB3 SER 67 - HN LYS+ 69 3.08 +/- 0.28 68.389% * 39.4019% (0.99 4.72 36.65) = 58.834% kept O HA LEU 68 - HN LYS+ 69 3.53 +/- 0.02 31.605% * 59.6555% (0.97 7.29 39.15) = 41.166% HA LYS+ 33 - HN LYS+ 69 15.78 +/- 0.14 0.004% * 0.0878% (0.52 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 69 21.93 +/- 0.35 0.001% * 0.1497% (0.89 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 20.79 +/- 0.28 0.001% * 0.0748% (0.44 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 69 23.63 +/- 0.42 0.000% * 0.1394% (0.83 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 69 24.61 +/- 0.50 0.000% * 0.1636% (0.97 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 69 29.26 +/- 2.87 0.000% * 0.1394% (0.83 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 25.61 +/- 0.58 0.000% * 0.0226% (0.13 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 69 47.21 +/- 8.75 0.000% * 0.1654% (0.98 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.679, support = 5.05, residual support = 49.8: HB2 ASP- 70 - HN LYS+ 69 4.83 +/- 0.34 94.158% * 97.1365% (0.68 5.05 49.79) = 99.972% kept HD3 ARG+ 74 - HN LYS+ 69 9.63 +/- 0.96 2.124% * 0.5170% (0.91 0.02 0.02) = 0.012% HB2 ASP- 30 - HN LYS+ 69 9.19 +/- 0.23 2.181% * 0.3847% (0.68 0.02 0.02) = 0.009% HB2 ASP- 63 - HN LYS+ 69 9.96 +/- 0.83 1.408% * 0.3847% (0.68 0.02 0.02) = 0.006% HE3 LYS+ 33 - HN LYS+ 69 15.48 +/- 0.65 0.093% * 0.5490% (0.97 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LYS+ 69 19.01 +/- 0.88 0.028% * 0.5551% (0.98 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 69 26.46 +/- 0.57 0.004% * 0.3171% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HN LYS+ 69 32.73 +/- 5.87 0.004% * 0.1557% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 1.93, residual support = 5.18: HA1 GLY 25 - HN LYS+ 69 3.69 +/- 0.15 99.999% * 97.1660% (0.93 1.93 5.18) = 100.000% kept HB2 SER 45 - HN LYS+ 69 24.86 +/- 0.43 0.001% * 0.7308% (0.68 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 69 42.46 +/- 7.98 0.000% * 0.8519% (0.79 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 69 41.84 +/- 7.87 0.000% * 0.3993% (0.37 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 69 82.75 +/- 9.19 0.000% * 0.8519% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.27, residual support = 11.6: O HA ALA 65 - HN ALA 65 2.93 +/- 0.02 93.728% * 96.9834% (0.40 3.27 11.56) = 99.959% kept HA LYS+ 66 - HN ALA 65 4.69 +/- 0.16 5.712% * 0.5930% (0.40 0.02 20.25) = 0.037% HA ASN 29 - HN ALA 65 7.42 +/- 0.26 0.360% * 0.6199% (0.42 0.02 25.34) = 0.002% HB2 SER 67 - HN ALA 65 8.51 +/- 0.31 0.160% * 0.4412% (0.30 0.02 0.02) = 0.001% HA LYS+ 69 - HN ALA 65 10.97 +/- 0.20 0.034% * 0.5572% (0.38 0.02 0.02) = 0.000% HA ASP- 75 - HN ALA 65 17.50 +/- 0.47 0.002% * 0.2880% (0.20 0.02 0.02) = 0.000% HA VAL 4 - HN ALA 65 16.41 +/- 0.33 0.003% * 0.1786% (0.12 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 21.73 +/- 0.55 0.001% * 0.1602% (0.11 0.02 0.02) = 0.000% HA SER 95 - HN ALA 65 27.82 +/- 3.56 0.000% * 0.1786% (0.12 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 5.74, residual support = 20.2: HN LYS+ 66 - HN ALA 65 2.01 +/- 0.17 100.000% * 99.8265% (0.41 5.74 20.25) = 100.000% kept QE PHE 16 - HN ALA 65 23.13 +/- 1.32 0.000% * 0.0916% (0.11 0.02 0.02) = 0.000% HD22 ASN 12 - HN ALA 65 22.94 +/- 0.80 0.000% * 0.0818% (0.10 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 5.2, residual support = 30.5: O HA1 GLY 64 - HN ALA 65 3.59 +/- 0.06 99.173% * 98.2416% (0.39 5.20 30.53) = 99.999% kept HB3 SER 67 - HN ALA 65 8.18 +/- 0.24 0.734% * 0.0570% (0.06 0.02 0.02) = 0.000% HA LEU 31 - HN ALA 65 11.73 +/- 0.28 0.084% * 0.1050% (0.11 0.02 0.02) = 0.000% QB SER 103 - HN ALA 65 31.35 +/- 6.65 0.001% * 0.4173% (0.43 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 21.24 +/- 0.43 0.002% * 0.1580% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HN ALA 65 21.35 +/- 0.53 0.002% * 0.1300% (0.14 0.02 0.02) = 0.000% QB SER 95 - HN ALA 65 24.33 +/- 3.30 0.002% * 0.1580% (0.16 0.02 0.02) = 0.000% HD2 PRO 17 - HN ALA 65 29.19 +/- 0.58 0.000% * 0.4210% (0.44 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 65 44.90 +/-11.02 0.001% * 0.0737% (0.08 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 52.80 +/-10.53 0.000% * 0.2384% (0.25 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 3.27, residual support = 11.6: O QB ALA 65 - HN ALA 65 2.33 +/- 0.08 99.331% * 97.1912% (0.39 3.27 11.56) = 99.998% kept HG3 LYS+ 66 - HN ALA 65 6.63 +/- 0.16 0.195% * 0.3486% (0.23 0.02 20.25) = 0.001% HG2 LYS+ 66 - HN ALA 65 6.78 +/- 0.15 0.170% * 0.3225% (0.21 0.02 20.25) = 0.001% HG LEU 28 - HN ALA 65 6.23 +/- 0.40 0.302% * 0.0897% (0.06 0.02 4.27) = 0.000% HB2 ARG+ 74 - HN ALA 65 16.94 +/- 0.44 0.001% * 0.6116% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 65 17.27 +/- 0.27 0.001% * 0.6549% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 65 15.26 +/- 0.78 0.001% * 0.2487% (0.16 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 22.95 +/- 0.49 0.000% * 0.1842% (0.12 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 69.51 +/-10.28 0.000% * 0.3486% (0.23 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 4.68, residual support = 30.5: O HA2 GLY 64 - HN ALA 65 2.93 +/- 0.15 100.000% *100.0000% (0.44 4.68 30.53) = 100.000% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.38, support = 5.29, residual support = 14.6: HA ASP- 63 - HN ALA 65 4.38 +/- 0.36 85.496% * 99.1327% (0.38 5.29 14.59) = 99.979% kept HA SER 27 - HN ALA 65 6.04 +/- 0.27 14.477% * 0.1201% (0.12 0.02 0.02) = 0.021% HA ASP- 52 - HN ALA 65 17.22 +/- 0.66 0.025% * 0.4170% (0.42 0.02 0.02) = 0.000% HA ASN 88 - HN ALA 65 27.32 +/- 1.36 0.002% * 0.3302% (0.33 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.191, support = 0.0109, residual support = 0.0109: QD LYS+ 69 - HN ALA 65 8.05 +/- 0.25 56.024% * 13.6528% (0.35 0.02 0.02) = 54.328% kept HG LEU 61 - HN ALA 65 8.99 +/- 0.78 30.884% * 15.7394% (0.40 0.02 0.02) = 34.526% HB3 LYS+ 69 - HN ALA 65 11.71 +/- 0.51 6.062% * 16.7126% (0.43 0.02 0.02) = 7.196% HB3 LYS+ 58 - HN ALA 65 13.29 +/- 0.88 2.983% * 10.3415% (0.27 0.02 0.02) = 2.191% QG2 THR 10 - HN ALA 65 17.27 +/- 0.27 0.583% * 14.6271% (0.38 0.02 0.02) = 0.606% HD3 LYS+ 20 - HN ALA 65 18.34 +/- 0.37 0.408% * 15.7394% (0.40 0.02 0.02) = 0.456% QD LYS+ 58 - HN ALA 65 14.12 +/- 1.06 2.219% * 2.6308% (0.07 0.02 0.02) = 0.415% HG3 LYS+ 34 - HN ALA 65 16.30 +/- 0.47 0.836% * 4.7406% (0.12 0.02 0.02) = 0.281% QD LYS+ 118 - HN ALA 65 67.20 +/-10.03 0.000% * 5.8160% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 2.55 A, eliminated. Peak unassigned. Peak 778 (2.93, 7.99, 118.10 ppm): 14 chemical-shift based assignments, quality = 0.301, support = 4.78, residual support = 14.6: HB2 ASP- 63 - HN ALA 65 3.27 +/- 1.12 92.170% * 95.9156% (0.30 4.79 14.59) = 99.965% kept HB2 ASP- 70 - HN ALA 65 6.87 +/- 0.75 6.685% * 0.4008% (0.30 0.02 0.02) = 0.030% HB2 ASP- 30 - HN ALA 65 9.08 +/- 0.36 0.603% * 0.4008% (0.30 0.02 0.02) = 0.003% HG2 MET 26 - HN ALA 65 10.88 +/- 0.62 0.214% * 0.1990% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ALA 65 12.33 +/- 1.07 0.090% * 0.4672% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ALA 65 13.33 +/- 0.71 0.049% * 0.4672% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ALA 65 11.49 +/- 0.82 0.135% * 0.0900% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ALA 65 15.47 +/- 1.38 0.025% * 0.4672% (0.35 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ALA 65 17.33 +/- 1.06 0.016% * 0.2399% (0.18 0.02 0.02) = 0.000% HB2 PHE 51 - HN ALA 65 18.75 +/- 0.60 0.008% * 0.3303% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN ALA 65 42.73 +/-10.50 0.002% * 0.3070% (0.23 0.02 0.02) = 0.000% HB3 PHE 16 - HN ALA 65 29.13 +/- 0.55 0.001% * 0.4672% (0.35 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ALA 65 24.23 +/- 0.66 0.002% * 0.1455% (0.11 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ALA 65 23.50 +/- 0.76 0.002% * 0.1022% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.38, residual support = 30.5: T HN GLY 64 - HN ALA 65 2.68 +/- 0.28 99.919% * 97.2383% (0.38 5.38 30.53) = 100.000% kept HN LEU 31 - HN ALA 65 9.04 +/- 0.28 0.080% * 0.3478% (0.37 0.02 0.02) = 0.000% HN LYS+ 99 - HN ALA 65 28.69 +/- 5.58 0.000% * 0.4127% (0.43 0.02 0.02) = 0.000% T HN GLY 86 - HN ALA 65 23.86 +/- 0.78 0.000% * 0.3612% (0.38 0.02 0.02) = 0.000% HN GLY 87 - HN ALA 65 25.23 +/- 0.61 0.000% * 0.3734% (0.39 0.02 0.02) = 0.000% HN MET 96 - HN ALA 65 27.49 +/- 3.83 0.000% * 0.4164% (0.44 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 41.45 +/-10.57 0.000% * 0.2027% (0.21 0.02 0.02) = 0.000% HN GLY 108 - HN ALA 65 44.27 +/-10.52 0.000% * 0.4127% (0.43 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 58.36 +/-11.33 0.000% * 0.1420% (0.15 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 67.32 +/-11.56 0.000% * 0.0927% (0.10 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 1.15, residual support = 31.2: HB VAL 38 - HN LEU 35 4.89 +/- 0.23 69.358% * 89.3745% (0.49 1.16 31.50) = 99.132% kept HB2 LEU 31 - HN LEU 35 5.89 +/- 0.41 25.056% * 1.5458% (0.49 0.02 8.65) = 0.619% HB VAL 43 - HN LEU 35 7.79 +/- 0.50 4.497% * 2.9316% (0.92 0.02 3.66) = 0.211% HB2 LEU 28 - HN LEU 35 9.80 +/- 0.26 1.070% * 2.1814% (0.69 0.02 0.02) = 0.037% HG3 GLN 56 - HN LEU 35 22.01 +/- 0.47 0.008% * 2.5429% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 35 21.14 +/- 0.26 0.010% * 1.4238% (0.45 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 5 structures by 0.11 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 10.0, residual support = 82.5: T HN LYS+ 34 - HN LEU 35 2.20 +/- 0.05 70.636% * 99.9551% (0.69 10.00 82.50) = 99.981% kept T HN GLU- 36 - HN LEU 35 2.56 +/- 0.12 29.364% * 0.0449% (0.15 0.02 79.28) = 0.019% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.82, 8.06, 118.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 9.01, residual support = 209.3: O HB2 LEU 35 - HN LEU 35 2.11 +/- 0.07 91.296% * 99.0962% (1.00 9.02 209.38) = 99.981% kept HG LEU 35 - HN LEU 35 3.40 +/- 0.45 7.462% * 0.2198% (1.00 0.02 209.38) = 0.018% HG2 LYS+ 32 - HN LEU 35 5.58 +/- 0.40 0.317% * 0.1680% (0.76 0.02 35.32) = 0.001% QB LYS+ 32 - HN LEU 35 4.62 +/- 0.17 0.864% * 0.0339% (0.15 0.02 35.32) = 0.000% HB3 MET 46 - HN LEU 35 7.46 +/- 0.20 0.047% * 0.2080% (0.95 0.02 0.02) = 0.000% HB2 LEU 50 - HN LEU 35 11.25 +/- 0.64 0.004% * 0.1422% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 35 10.49 +/- 0.23 0.006% * 0.0392% (0.18 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 35 12.12 +/- 0.50 0.003% * 0.0339% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 16.02 +/- 0.52 0.000% * 0.0587% (0.27 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 9.03, residual support = 209.1: QD2 LEU 35 - HN LEU 35 3.81 +/- 0.43 73.323% * 95.4943% (0.25 9.04 209.38) = 99.889% kept QD1 ILE 79 - HN LEU 35 6.34 +/- 0.58 4.875% * 0.7824% (0.92 0.02 0.02) = 0.054% QG2 ILE 48 - HN LEU 35 5.09 +/- 1.03 21.143% * 0.1677% (0.20 0.02 0.02) = 0.051% QG2 VAL 73 - HN LEU 35 9.31 +/- 0.49 0.390% * 0.7601% (0.90 0.02 0.02) = 0.004% QG1 VAL 82 - HN LEU 35 10.49 +/- 0.23 0.183% * 0.4126% (0.49 0.02 0.02) = 0.001% QG1 VAL 4 - HN LEU 35 13.53 +/- 0.43 0.040% * 0.8180% (0.97 0.02 0.02) = 0.000% QG2 VAL 4 - HN LEU 35 14.64 +/- 0.33 0.025% * 0.7824% (0.92 0.02 0.02) = 0.000% QD1 LEU 57 - HN LEU 35 14.87 +/- 0.60 0.022% * 0.7824% (0.92 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 7.82, residual support = 35.3: HA LYS+ 32 - HN LEU 35 3.01 +/- 0.16 99.981% * 99.6695% (1.00 7.82 35.32) = 100.000% kept HA ALA 24 - HN LEU 35 12.99 +/- 0.30 0.017% * 0.1550% (0.61 0.02 0.02) = 0.000% HD3 PRO 17 - HN LEU 35 18.33 +/- 0.34 0.002% * 0.1755% (0.69 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 9.7, residual support = 82.5: O HA LYS+ 34 - HN LEU 35 3.55 +/- 0.03 99.989% * 99.5450% (1.00 9.70 82.50) = 100.000% kept HA1 GLY 72 - HN LEU 35 16.59 +/- 0.67 0.010% * 0.0771% (0.38 0.02 0.02) = 0.000% HA THR 106 - HN LEU 35 32.00 +/- 5.97 0.001% * 0.0771% (0.38 0.02 0.02) = 0.000% HA LYS+ 119 - HN LEU 35 70.00 +/- 7.41 0.000% * 0.1781% (0.87 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 58.43 +/- 7.18 0.000% * 0.0457% (0.22 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 72.91 +/- 7.52 0.000% * 0.0771% (0.38 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 8.54, residual support = 209.4: QD1 LEU 35 - HN LEU 35 3.52 +/- 0.73 98.613% * 99.6164% (0.49 8.54 209.38) = 99.995% kept QD2 LEU 68 - HN LEU 35 7.72 +/- 0.18 1.387% * 0.3836% (0.80 0.02 0.02) = 0.005% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 8.56, residual support = 209.4: O HA LEU 35 - HN LEU 35 2.85 +/- 0.03 99.912% * 99.1819% (1.00 8.56 209.38) = 100.000% kept HB THR 62 - HN LEU 35 12.63 +/- 0.73 0.014% * 0.2277% (0.98 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 35 10.68 +/- 0.45 0.037% * 0.0646% (0.28 0.02 0.02) = 0.000% HA MET 26 - HN LEU 35 10.91 +/- 0.26 0.032% * 0.0517% (0.22 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 35 15.10 +/- 0.35 0.005% * 0.1315% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 23.81 +/- 1.54 0.000% * 0.0517% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 35 40.00 +/- 6.66 0.000% * 0.1222% (0.53 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 46.13 +/- 6.99 0.000% * 0.1687% (0.73 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.86, residual support = 11.4: HA LYS+ 33 - HN LEU 35 4.30 +/- 0.17 93.078% * 97.8218% (0.90 5.87 11.36) = 99.980% kept HA VAL 38 - HN LEU 35 7.30 +/- 0.18 3.907% * 0.3107% (0.84 0.02 31.50) = 0.013% HA VAL 39 - HN LEU 35 8.50 +/- 0.30 1.589% * 0.1957% (0.53 0.02 30.00) = 0.003% HB THR 41 - HN LEU 35 10.34 +/- 0.31 0.491% * 0.1667% (0.45 0.02 0.02) = 0.001% HA LEU 68 - HN LEU 35 11.73 +/- 0.23 0.237% * 0.3336% (0.90 0.02 0.02) = 0.001% HB3 SER 27 - HN LEU 35 10.28 +/- 0.32 0.520% * 0.1034% (0.28 0.02 0.02) = 0.001% HB3 SER 45 - HN LEU 35 13.20 +/- 0.56 0.115% * 0.3336% (0.90 0.02 0.02) = 0.000% HB3 SER 67 - HN LEU 35 15.23 +/- 0.74 0.051% * 0.2978% (0.80 0.02 0.02) = 0.000% QB SER 95 - HN LEU 35 20.55 +/- 2.10 0.010% * 0.1667% (0.45 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 35 37.23 +/- 6.66 0.001% * 0.2701% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 8.65: QD2 LEU 31 - HN LEU 35 3.41 +/- 0.52 99.990% * 99.8600% (0.87 3.25 8.65) = 100.000% kept HB3 ARG+ 74 - HN LEU 35 17.06 +/- 0.47 0.010% * 0.1400% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.936, support = 6.03, residual support = 150.1: QD1 LEU 68 - HN LEU 68 3.08 +/- 0.55 71.671% * 97.7143% (0.94 6.03 150.17) = 99.957% kept HG LEU 71 - HN LEU 68 3.85 +/- 0.38 26.824% * 0.1002% (0.29 0.02 44.21) = 0.038% QD1 LEU 7 - HN LEU 68 6.39 +/- 0.47 0.990% * 0.1969% (0.57 0.02 0.02) = 0.003% QD1 LEU 50 - HN LEU 68 7.47 +/- 0.49 0.387% * 0.2712% (0.78 0.02 0.02) = 0.001% QG2 ILE 79 - HN LEU 68 10.00 +/- 0.39 0.068% * 0.1456% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 68 11.98 +/- 0.90 0.030% * 0.2816% (0.81 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 68 13.14 +/- 0.37 0.014% * 0.2481% (0.72 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 68 14.36 +/- 0.68 0.008% * 0.3240% (0.94 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 68 16.44 +/- 0.39 0.004% * 0.2358% (0.68 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 68 17.87 +/- 0.67 0.002% * 0.2600% (0.75 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 68 18.72 +/- 0.46 0.002% * 0.1580% (0.46 0.02 0.02) = 0.000% QG1 VAL 114 - HN LEU 68 52.72 +/- 7.34 0.000% * 0.0643% (0.19 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.19, 8.49, 117.89 ppm): 14 chemical-shift based assignments, quality = 0.47, support = 3.33, residual support = 77.9: HG LEU 68 - HN LEU 68 3.11 +/- 1.06 49.871% * 50.2553% (0.91 6.43 150.17) = 51.871% kept O HB2 LEU 68 - HN LEU 68 3.04 +/- 0.60 48.000% * 48.4415% (0.84 6.67 150.17) = 48.122% HB2 MET 26 - HN LEU 68 4.98 +/- 0.44 1.810% * 0.1564% (0.91 0.02 43.56) = 0.006% HG2 GLU- 3 - HN LEU 68 9.60 +/- 1.91 0.148% * 0.1606% (0.93 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 68 9.78 +/- 1.32 0.064% * 0.1606% (0.93 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 68 8.41 +/- 0.15 0.086% * 0.0500% (0.29 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 68 11.28 +/- 0.79 0.013% * 0.0284% (0.16 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 68 16.58 +/- 0.70 0.002% * 0.1177% (0.68 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 68 15.71 +/- 1.07 0.002% * 0.0553% (0.32 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 68 18.49 +/- 0.72 0.001% * 0.1453% (0.84 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 15.37 +/- 0.62 0.002% * 0.0250% (0.14 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 29.96 +/- 4.76 0.000% * 0.1298% (0.75 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 27.68 +/- 3.79 0.000% * 0.1177% (0.68 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 25.54 +/- 0.57 0.000% * 0.1564% (0.91 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.93, support = 5.95, residual support = 150.1: O HA LEU 68 - HN LEU 68 2.72 +/- 0.01 84.364% * 97.8489% (0.93 5.96 150.17) = 99.937% kept HB3 SER 67 - HN LEU 68 3.80 +/- 0.48 15.627% * 0.3307% (0.94 0.02 26.84) = 0.063% HA LYS+ 33 - HN LEU 68 13.06 +/- 0.16 0.007% * 0.1876% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 19.74 +/- 0.39 0.001% * 0.2875% (0.81 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 18.54 +/- 0.26 0.001% * 0.1613% (0.46 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 21.26 +/- 0.41 0.000% * 0.2654% (0.75 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 22.23 +/- 0.55 0.000% * 0.3285% (0.93 0.02 0.02) = 0.000% QB SER 95 - HN LEU 68 27.40 +/- 2.80 0.000% * 0.2654% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 45.36 +/- 8.82 0.000% * 0.3248% (0.92 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 4.98, residual support = 26.8: O HA SER 67 - HN LEU 68 2.43 +/- 0.05 89.656% * 98.2926% (0.61 4.98 26.84) = 99.954% kept HA SER 27 - HN LEU 68 3.56 +/- 0.31 10.324% * 0.3945% (0.61 0.02 2.99) = 0.046% HA LEU 61 - HN LEU 68 10.06 +/- 0.36 0.018% * 0.3945% (0.61 0.02 0.02) = 0.000% HA ARG+ 47 - HN LEU 68 16.42 +/- 0.49 0.001% * 0.2507% (0.39 0.02 0.02) = 0.000% HA MET 18 - HN LEU 68 19.70 +/- 0.31 0.000% * 0.5469% (0.84 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 27.84 +/- 1.24 0.000% * 0.1207% (0.19 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 5.26, residual support = 26.8: HB2 SER 67 - HN LEU 68 2.88 +/- 0.38 95.612% * 98.6129% (0.94 5.26 26.84) = 99.993% kept HA LYS+ 69 - HN LEU 68 5.29 +/- 0.02 3.200% * 0.1407% (0.35 0.02 39.15) = 0.005% HA LYS+ 66 - HN LEU 68 6.66 +/- 0.17 0.802% * 0.1681% (0.42 0.02 1.27) = 0.001% HA VAL 4 - HN LEU 68 8.75 +/- 0.29 0.158% * 0.2865% (0.72 0.02 0.02) = 0.000% HA ALA 65 - HN LEU 68 9.32 +/- 0.17 0.105% * 0.3362% (0.84 0.02 0.02) = 0.000% HA ASN 29 - HN LEU 68 9.19 +/- 0.22 0.116% * 0.1972% (0.49 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 68 15.21 +/- 0.51 0.006% * 0.1541% (0.39 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 68 50.94 +/- 8.99 0.000% * 0.1042% (0.26 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.61, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.421, support = 7.0, residual support = 150.2: QD2 LEU 68 - HN LEU 68 2.13 +/- 0.28 99.425% * 99.0588% (0.42 7.00 150.17) = 99.997% kept QB ALA 24 - HN LEU 68 5.35 +/- 0.19 0.554% * 0.4586% (0.68 0.02 29.10) = 0.003% QD1 LEU 35 - HN LEU 68 9.41 +/- 0.36 0.021% * 0.4826% (0.72 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 6.72, residual support = 150.2: O HB3 LEU 68 - HN LEU 68 2.97 +/- 0.43 99.738% * 98.6355% (0.81 6.72 150.17) = 99.999% kept QG2 THR 2 - HN LEU 68 10.10 +/- 0.85 0.128% * 0.2456% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN LEU 68 10.49 +/- 1.18 0.082% * 0.1044% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LEU 68 12.00 +/- 0.25 0.031% * 0.1915% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LEU 68 15.88 +/- 0.52 0.006% * 0.2934% (0.81 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 68 14.29 +/- 0.38 0.011% * 0.1247% (0.35 0.02 0.02) = 0.000% QG2 THR 14 - HN LEU 68 19.88 +/- 1.30 0.002% * 0.2585% (0.72 0.02 0.02) = 0.000% HB3 LEU 57 - HN LEU 68 18.48 +/- 0.65 0.002% * 0.0522% (0.14 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 44.98 +/- 8.07 0.000% * 0.0941% (0.26 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.91, residual support = 43.6: HN MET 26 - HN LEU 68 4.22 +/- 0.38 91.842% * 99.4435% (0.87 4.91 43.56) = 99.993% kept HN LYS+ 66 - HN LEU 68 6.46 +/- 0.11 8.132% * 0.0768% (0.16 0.02 1.27) = 0.007% HE21 GLN 49 - HN LEU 68 16.79 +/- 0.99 0.026% * 0.2136% (0.46 0.02 0.02) = 0.000% HZ2 TRP 117 - HN LEU 68 73.69 +/- 9.26 0.000% * 0.2661% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 3.94, residual support = 11.5: HA1 GLY 25 - HN LEU 68 4.20 +/- 0.16 99.988% * 98.4962% (0.92 3.94 11.46) = 100.000% kept HB2 SER 45 - HN LEU 68 22.58 +/- 0.46 0.004% * 0.4826% (0.89 0.02 0.02) = 0.000% HA1 GLY 40 - HN LEU 68 20.90 +/- 0.35 0.007% * 0.1740% (0.32 0.02 0.02) = 0.000% HB THR 106 - HN LEU 68 39.85 +/- 7.94 0.001% * 0.3504% (0.64 0.02 0.02) = 0.000% HA THR 106 - HN LEU 68 40.51 +/- 8.02 0.001% * 0.2483% (0.46 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 68 80.90 +/- 9.18 0.000% * 0.2483% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.14, residual support = 29.1: HA ALA 24 - HN LEU 68 4.73 +/- 0.24 69.230% * 99.1050% (0.87 4.14 29.10) = 99.896% kept HA2 GLY 25 - HN LEU 68 5.45 +/- 0.16 30.167% * 0.2324% (0.42 0.02 11.46) = 0.102% HA LYS+ 32 - HN LEU 68 10.51 +/- 0.24 0.600% * 0.2131% (0.39 0.02 0.98) = 0.002% HD3 PRO 17 - HN LEU 68 24.81 +/- 0.65 0.003% * 0.4496% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 10.0, residual support = 102.8: T HN LEU 37 - HN VAL 38 2.75 +/- 0.02 88.178% * 99.8333% (0.80 10.00 102.78) = 99.993% kept T HN GLU- 36 - HN VAL 38 3.85 +/- 0.09 11.792% * 0.0496% (0.20 0.02 24.44) = 0.007% HN SER 45 - HN VAL 38 10.43 +/- 0.14 0.030% * 0.1171% (0.47 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 6.9, residual support = 59.8: O HA VAL 38 - HN VAL 38 2.91 +/- 0.01 94.098% * 98.6560% (0.89 6.91 59.84) = 99.993% kept HA VAL 39 - HN VAL 38 4.82 +/- 0.04 4.551% * 0.0714% (0.22 0.02 49.42) = 0.004% HA LYS+ 33 - HN VAL 38 6.26 +/- 0.27 0.979% * 0.2858% (0.89 0.02 0.02) = 0.003% HB THR 41 - HN VAL 38 7.49 +/- 0.23 0.327% * 0.0567% (0.18 0.02 0.02) = 0.000% HB3 SER 45 - HN VAL 38 12.04 +/- 0.72 0.020% * 0.1737% (0.54 0.02 0.02) = 0.000% HB3 SER 27 - HN VAL 38 14.53 +/- 0.37 0.006% * 0.1621% (0.50 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 12.98 +/- 0.41 0.012% * 0.0502% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 38 16.32 +/- 0.17 0.003% * 0.1737% (0.54 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 19.82 +/- 0.76 0.001% * 0.1394% (0.43 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 19.53 +/- 1.83 0.001% * 0.0567% (0.18 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 20.03 +/- 0.42 0.001% * 0.0567% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 34.76 +/- 5.84 0.000% * 0.1177% (0.36 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.01, 7.34, 117.87 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 7.05, residual support = 59.8: QG1 VAL 38 - HN VAL 38 3.27 +/- 0.14 98.076% * 99.1307% (0.86 7.05 59.84) = 99.998% kept QG1 VAL 43 - HN VAL 38 8.08 +/- 0.64 0.508% * 0.2612% (0.80 0.02 0.02) = 0.001% QG2 THR 41 - HN VAL 38 6.75 +/- 0.32 1.386% * 0.0648% (0.20 0.02 0.02) = 0.001% QG2 THR 62 - HN VAL 38 12.97 +/- 0.69 0.028% * 0.2527% (0.77 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 38 24.42 +/- 4.60 0.001% * 0.2906% (0.89 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.84, support = 7.29, residual support = 59.8: O HB VAL 38 - HN VAL 38 2.11 +/- 0.02 99.962% * 98.9563% (0.84 7.29 59.84) = 100.000% kept HB VAL 43 - HN VAL 38 9.39 +/- 0.60 0.015% * 0.1510% (0.47 0.02 0.02) = 0.000% HB2 LEU 31 - HN VAL 38 10.52 +/- 0.29 0.007% * 0.2715% (0.84 0.02 0.02) = 0.000% QB MET 18 - HN VAL 38 9.24 +/- 0.44 0.015% * 0.0443% (0.14 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 38 14.87 +/- 0.65 0.001% * 0.1397% (0.43 0.02 0.02) = 0.000% QG MET 96 - HN VAL 38 18.88 +/- 3.02 0.000% * 0.0886% (0.27 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 38 19.98 +/- 3.70 0.000% * 0.0716% (0.22 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 23.82 +/- 0.32 0.000% * 0.2770% (0.86 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 9.4, residual support = 49.4: T HN VAL 39 - HN VAL 38 2.17 +/- 0.04 99.988% * 99.1817% (0.74 9.40 49.42) = 100.000% kept T HN ASP- 83 - HN VAL 38 10.13 +/- 0.45 0.010% * 0.0442% (0.16 0.02 0.02) = 0.000% HN LEU 28 - HN VAL 38 14.72 +/- 0.19 0.001% * 0.1931% (0.68 0.02 0.02) = 0.000% HN MET 102 - HN VAL 38 20.69 +/- 3.98 0.000% * 0.2191% (0.77 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 21.29 +/- 0.67 0.000% * 0.1532% (0.54 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 19.64 +/- 3.60 0.000% * 0.0442% (0.16 0.02 0.02) = 0.000% HN SER 103 - HN VAL 38 22.42 +/- 3.94 0.000% * 0.0702% (0.25 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 20.95 +/- 0.68 0.000% * 0.0500% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 45.70 +/- 6.28 0.000% * 0.0442% (0.16 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 808 (1.75, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.819, support = 9.41, residual support = 102.8: HB2 LEU 37 - HN VAL 38 3.67 +/- 0.36 97.937% * 98.6263% (0.82 9.41 102.78) = 99.996% kept HD2 LYS+ 34 - HN VAL 38 7.70 +/- 0.59 1.360% * 0.2266% (0.89 0.02 0.02) = 0.003% HD2 LYS+ 33 - HN VAL 38 9.39 +/- 0.55 0.427% * 0.0398% (0.16 0.02 0.02) = 0.000% QG2 THR 10 - HN VAL 38 11.06 +/- 0.34 0.149% * 0.0739% (0.29 0.02 0.02) = 0.000% QD1 LEU 71 - HN VAL 38 14.51 +/- 1.55 0.034% * 0.1970% (0.77 0.02 0.02) = 0.000% QB ARG+ 78 - HN VAL 38 14.47 +/- 0.44 0.030% * 0.2097% (0.82 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 38 17.25 +/- 0.36 0.010% * 0.2271% (0.89 0.02 0.02) = 0.000% HB2 LEU 61 - HN VAL 38 13.42 +/- 0.51 0.048% * 0.0449% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 19.53 +/- 0.50 0.005% * 0.1510% (0.59 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 38 33.49 +/- 5.49 0.000% * 0.2037% (0.80 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 7.28, residual support = 59.8: QG2 VAL 38 - HN VAL 38 3.24 +/- 0.15 67.017% * 99.2711% (0.86 7.29 59.84) = 99.927% kept QG1 VAL 39 - HN VAL 38 3.68 +/- 0.30 32.888% * 0.1485% (0.47 0.02 49.42) = 0.073% QD1 LEU 7 - HN VAL 38 10.25 +/- 0.30 0.068% * 0.0785% (0.25 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 38 12.76 +/- 0.57 0.018% * 0.1485% (0.47 0.02 0.02) = 0.000% QG1 VAL 97 - HN VAL 38 16.29 +/- 3.05 0.008% * 0.1485% (0.47 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 38 43.91 +/- 5.12 0.000% * 0.2050% (0.64 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 9.05, residual support = 102.8: O HA LEU 37 - HN VAL 38 3.50 +/- 0.02 99.927% * 97.9142% (0.43 9.05 102.78) = 100.000% kept HB THR 14 - HN VAL 38 12.89 +/- 0.76 0.043% * 0.2516% (0.50 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 38 14.47 +/- 0.41 0.020% * 0.3397% (0.68 0.02 0.02) = 0.000% HA GLU- 98 - HN VAL 38 19.62 +/- 2.86 0.004% * 0.3053% (0.61 0.02 0.02) = 0.000% HA1 GLY 72 - HN VAL 38 20.82 +/- 0.66 0.002% * 0.2696% (0.54 0.02 0.02) = 0.000% HA GLU- 89 - HN VAL 38 20.70 +/- 0.61 0.002% * 0.2163% (0.43 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 38 55.93 +/- 6.47 0.000% * 0.3559% (0.71 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 38 64.19 +/- 6.76 0.000% * 0.2696% (0.54 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 38 67.43 +/- 6.92 0.000% * 0.0778% (0.16 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 6.54, residual support = 31.5: HA LEU 35 - HN VAL 38 3.57 +/- 0.05 99.944% * 98.9485% (0.89 6.54 31.50) = 100.000% kept HB THR 62 - HN VAL 38 15.69 +/- 0.78 0.015% * 0.2869% (0.84 0.02 0.02) = 0.000% HA MET 26 - HN VAL 38 15.06 +/- 0.32 0.018% * 0.0843% (0.25 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 38 15.03 +/- 0.50 0.018% * 0.0675% (0.20 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 38 19.61 +/- 0.32 0.004% * 0.1962% (0.57 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 38 23.12 +/- 1.16 0.001% * 0.0843% (0.25 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 38 37.59 +/- 5.87 0.000% * 0.1360% (0.40 0.02 0.02) = 0.000% HA THR 111 - HN VAL 38 43.71 +/- 6.20 0.000% * 0.1962% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 4.5, residual support = 31.5: QD2 LEU 35 - HN VAL 38 4.75 +/- 0.14 91.614% * 99.2730% (0.89 4.50 31.50) = 99.960% kept QG2 ILE 48 - HN VAL 38 7.48 +/- 1.16 7.893% * 0.4410% (0.89 0.02 0.02) = 0.038% QD1 LEU 61 - HN VAL 38 12.06 +/- 1.52 0.493% * 0.2859% (0.57 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 8.4, residual support = 102.8: HB3 LEU 37 - HN VAL 38 4.18 +/- 0.31 93.858% * 98.2791% (0.80 8.40 102.78) = 99.994% kept HG3 LYS+ 34 - HN VAL 38 6.80 +/- 0.58 5.686% * 0.0889% (0.30 0.02 0.02) = 0.005% QG2 THR 10 - HN VAL 38 11.06 +/- 0.34 0.299% * 0.1934% (0.66 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN VAL 38 14.40 +/- 0.38 0.061% * 0.1476% (0.50 0.02 0.02) = 0.000% HB3 GLN 49 - HN VAL 38 15.84 +/- 0.28 0.034% * 0.2602% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 38 19.53 +/- 0.50 0.010% * 0.2232% (0.76 0.02 0.02) = 0.000% QD LYS+ 66 - HN VAL 38 20.26 +/- 0.52 0.008% * 0.2608% (0.89 0.02 0.02) = 0.000% QD LYS+ 58 - HN VAL 38 19.36 +/- 0.45 0.010% * 0.1372% (0.47 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 38 16.48 +/- 0.51 0.027% * 0.0516% (0.18 0.02 0.02) = 0.000% HB2 LEU 57 - HN VAL 38 21.05 +/- 0.91 0.006% * 0.1894% (0.64 0.02 0.02) = 0.000% QB ARG+ 115 - HN VAL 38 49.87 +/- 5.90 0.000% * 0.1687% (0.57 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.90, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.574, support = 4.84, residual support = 49.4: HB VAL 39 - HN VAL 38 4.37 +/- 0.30 97.599% * 96.9965% (0.57 4.84 49.42) = 99.987% kept HB3 LYS+ 33 - HN VAL 38 8.27 +/- 0.39 2.215% * 0.5372% (0.77 0.02 0.02) = 0.013% QB GLU- 101 - HN VAL 38 18.36 +/- 3.75 0.055% * 0.5372% (0.77 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 38 17.49 +/- 2.44 0.035% * 0.3014% (0.43 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 38 18.58 +/- 0.70 0.018% * 0.4497% (0.64 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 38 19.51 +/- 1.60 0.015% * 0.3258% (0.47 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 38 16.39 +/- 0.39 0.037% * 0.1226% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 38 20.65 +/- 0.25 0.009% * 0.4006% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 38 20.41 +/- 0.35 0.010% * 0.1379% (0.20 0.02 0.02) = 0.000% HB3 GLN 56 - HN VAL 38 22.91 +/- 0.36 0.005% * 0.1911% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 13 chemical-shift based assignments, quality = 0.66, support = 4.85, residual support = 107.8: O QB LYS+ 32 - HN LYS+ 32 2.26 +/- 0.14 64.481% * 57.3614% (0.92 6.73 149.61) = 72.078% kept HG2 LYS+ 32 - HN LYS+ 32 2.62 +/- 0.44 34.312% * 41.7586% (0.57 7.91 149.61) = 27.921% HB2 LEU 35 - HN LYS+ 32 4.63 +/- 0.15 0.822% * 0.0387% (0.21 0.02 35.32) = 0.001% HG LEU 35 - HN LYS+ 32 5.44 +/- 0.45 0.365% * 0.0387% (0.21 0.02 35.32) = 0.000% HB2 LEU 50 - HN LYS+ 32 9.62 +/- 0.62 0.011% * 0.1264% (0.68 0.02 0.02) = 0.000% QB GLU- 60 - HN LYS+ 32 11.69 +/- 0.27 0.003% * 0.0715% (0.38 0.02 0.02) = 0.000% HB VAL 82 - HN LYS+ 32 14.33 +/- 0.55 0.001% * 0.1706% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 13.03 +/- 0.33 0.002% * 0.0653% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 32 15.27 +/- 0.56 0.001% * 0.1195% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 12.03 +/- 0.22 0.003% * 0.0245% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 32 13.89 +/- 0.65 0.001% * 0.0300% (0.16 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 32 21.94 +/- 0.61 0.000% * 0.1679% (0.90 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 20.78 +/- 3.24 0.000% * 0.0268% (0.14 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 8.2, residual support = 111.9: HB2 LEU 31 - HN LYS+ 32 3.18 +/- 0.41 93.611% * 99.1539% (0.92 8.20 111.89) = 99.995% kept HB2 LEU 28 - HN LYS+ 32 5.33 +/- 0.29 5.312% * 0.0432% (0.16 0.02 5.97) = 0.002% HB VAL 43 - HN LYS+ 32 7.25 +/- 0.50 0.849% * 0.2062% (0.78 0.02 0.02) = 0.002% HB VAL 38 - HN LYS+ 32 9.42 +/- 0.24 0.174% * 0.2420% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 32 11.42 +/- 0.50 0.051% * 0.0550% (0.21 0.02 0.02) = 0.000% HB2 GLN 56 - HN LYS+ 32 20.00 +/- 0.41 0.002% * 0.2382% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LYS+ 32 21.40 +/- 0.36 0.001% * 0.0616% (0.23 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.901, support = 8.05, residual support = 149.6: HG3 LYS+ 32 - HN LYS+ 32 3.31 +/- 0.36 99.284% * 99.1388% (0.90 8.05 149.61) = 99.999% kept HG3 LYS+ 20 - HN LYS+ 32 11.37 +/- 0.48 0.076% * 0.2413% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 32 9.74 +/- 0.14 0.175% * 0.0957% (0.35 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 32 8.82 +/- 0.19 0.331% * 0.0394% (0.14 0.02 0.98) = 0.000% QG2 THR 11 - HN LYS+ 32 12.51 +/- 0.60 0.043% * 0.2528% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 12.03 +/- 0.22 0.051% * 0.0721% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 32 14.36 +/- 0.50 0.018% * 0.0394% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HN LYS+ 32 15.97 +/- 0.97 0.011% * 0.0636% (0.23 0.02 0.02) = 0.000% QG2 THR 14 - HN LYS+ 32 15.71 +/- 0.95 0.011% * 0.0568% (0.21 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 8.23, residual support = 149.6: O HA LYS+ 32 - HN LYS+ 32 2.75 +/- 0.00 99.974% * 99.6859% (0.93 8.23 149.61) = 100.000% kept HA ALA 24 - HN LYS+ 32 10.97 +/- 0.24 0.025% * 0.1473% (0.57 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 32 21.61 +/- 0.37 0.000% * 0.1668% (0.64 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.29, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.78, support = 8.72, residual support = 111.9: HB3 LEU 31 - HN LYS+ 32 2.88 +/- 0.47 98.829% * 98.4117% (0.78 8.72 111.89) = 99.997% kept HG12 ILE 48 - HN LYS+ 32 7.07 +/- 0.21 0.749% * 0.2607% (0.90 0.02 0.02) = 0.002% HG13 ILE 79 - HN LYS+ 32 8.47 +/- 0.38 0.265% * 0.1315% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 32 12.03 +/- 0.22 0.029% * 0.2168% (0.75 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 32 12.98 +/- 0.37 0.017% * 0.2555% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LYS+ 32 9.99 +/- 0.64 0.094% * 0.0417% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 32 14.15 +/- 0.26 0.011% * 0.1748% (0.60 0.02 0.02) = 0.000% QG LYS+ 99 - HN LYS+ 32 20.07 +/- 4.41 0.005% * 0.1315% (0.45 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 32 20.97 +/- 1.74 0.001% * 0.2648% (0.92 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 32 52.55 +/- 6.98 0.000% * 0.1111% (0.38 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 8.47, residual support = 45.5: T HN LYS+ 33 - HN LYS+ 32 2.74 +/- 0.03 99.965% * 99.7666% (0.93 8.47 45.48) = 100.000% kept HN VAL 73 - HN LYS+ 32 11.27 +/- 0.61 0.022% * 0.0892% (0.35 0.02 0.02) = 0.000% HN GLY 72 - HN LYS+ 32 12.27 +/- 0.31 0.013% * 0.1442% (0.57 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.714, support = 9.87, residual support = 111.9: T HN LEU 31 - HN LYS+ 32 2.70 +/- 0.10 99.753% * 98.2590% (0.71 9.87 111.89) = 99.999% kept HN GLY 64 - HN LYS+ 32 7.51 +/- 0.57 0.244% * 0.2086% (0.75 0.02 0.02) = 0.001% HN GLY 86 - HN LYS+ 32 17.84 +/- 0.56 0.001% * 0.2086% (0.75 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 32 23.18 +/- 4.13 0.001% * 0.2605% (0.93 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 32 19.65 +/- 0.59 0.001% * 0.2176% (0.78 0.02 0.02) = 0.000% HN MET 96 - HN LYS+ 32 23.46 +/- 2.62 0.000% * 0.2582% (0.93 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 32 35.77 +/- 7.69 0.000% * 0.1475% (0.53 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 32 38.71 +/- 7.71 0.000% * 0.2605% (0.93 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 32 53.31 +/- 8.42 0.000% * 0.1071% (0.38 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 62.52 +/- 8.53 0.000% * 0.0724% (0.26 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 4.58, residual support = 8.51: HA ASN 29 - HN LYS+ 32 3.71 +/- 0.09 99.404% * 97.9465% (0.93 4.58 8.51) = 99.998% kept HA ALA 65 - HN LYS+ 32 10.85 +/- 0.19 0.162% * 0.3742% (0.81 0.02 0.02) = 0.001% HB2 SER 67 - HN LYS+ 32 10.71 +/- 0.47 0.183% * 0.2616% (0.57 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 32 11.62 +/- 0.29 0.108% * 0.4163% (0.90 0.02 0.02) = 0.000% HA LYS+ 69 - HN LYS+ 32 12.70 +/- 0.12 0.063% * 0.3982% (0.86 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 32 14.56 +/- 0.39 0.028% * 0.2269% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 32 13.52 +/- 0.28 0.044% * 0.0960% (0.21 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 32 18.60 +/- 0.43 0.006% * 0.1331% (0.29 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 32 24.17 +/- 2.54 0.002% * 0.1471% (0.32 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.65, residual support = 111.7: QD1 LEU 31 - HN LYS+ 32 4.81 +/- 0.04 65.706% * 99.7488% (0.93 7.67 111.89) = 99.869% kept QD1 ILE 48 - HN LYS+ 32 5.42 +/- 0.52 34.294% * 0.2512% (0.90 0.02 0.02) = 0.131% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.419, support = 7.99, residual support = 111.9: O HA LEU 31 - HN LYS+ 32 3.63 +/- 0.01 97.460% * 97.6886% (0.42 7.99 111.89) = 99.986% kept HA1 GLY 64 - HN LYS+ 32 6.72 +/- 0.19 2.435% * 0.5443% (0.93 0.02 0.02) = 0.014% HA VAL 39 - HN LYS+ 32 12.51 +/- 0.31 0.059% * 0.0842% (0.14 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 32 13.36 +/- 0.29 0.039% * 0.1080% (0.18 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 32 21.50 +/- 0.42 0.002% * 0.5036% (0.86 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 32 25.92 +/- 4.59 0.002% * 0.5265% (0.90 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 32 21.19 +/- 2.41 0.004% * 0.1080% (0.18 0.02 0.02) = 0.000% QB SER 113 - HN LYS+ 32 48.41 +/- 7.87 0.000% * 0.4368% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.68, 8.74, 117.35 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 7 - HN LYS+ 32 9.55 +/- 0.40 67.609% * 9.0030% (0.23 0.02 0.02) = 48.557% QG2 THR 10 - HN LYS+ 32 12.03 +/- 0.22 17.157% * 18.1206% (0.47 0.02 0.02) = 24.801% HB3 LYS+ 58 - HN LYS+ 32 13.89 +/- 0.65 7.408% * 34.9948% (0.91 0.02 0.02) = 20.681% QD LYS+ 99 - HN LYS+ 32 20.11 +/- 4.32 3.348% * 14.8435% (0.38 0.02 0.02) = 3.965% HB VAL 4 - HN LYS+ 32 15.11 +/- 0.32 4.370% * 5.5709% (0.14 0.02 0.02) = 1.942% QD LYS+ 109 - HN LYS+ 32 37.30 +/- 7.53 0.106% * 6.3232% (0.16 0.02 0.02) = 0.054% QB LYS+ 118 - HN LYS+ 32 61.51 +/- 7.57 0.001% * 11.1439% (0.29 0.02 0.02) = 0.001% Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.35, support = 7.51, residual support = 149.4: HE3 LYS+ 32 - HN LYS+ 32 4.27 +/- 0.55 70.115% * 96.7277% (0.35 7.52 149.61) = 99.829% kept HG2 MET 26 - HN LYS+ 32 5.74 +/- 0.40 14.626% * 0.5489% (0.75 0.02 0.02) = 0.118% HE2 LYS+ 33 - HN LYS+ 32 6.23 +/- 0.65 9.322% * 0.2338% (0.32 0.02 45.48) = 0.032% HD3 LYS+ 33 - HN LYS+ 32 6.86 +/- 0.87 5.862% * 0.2338% (0.32 0.02 45.48) = 0.020% HB2 PHE 51 - HN LYS+ 32 16.25 +/- 0.63 0.027% * 0.3881% (0.53 0.02 0.02) = 0.000% HB3 PHE 91 - HN LYS+ 32 18.85 +/- 0.94 0.011% * 0.4977% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 32 16.93 +/- 1.02 0.021% * 0.2338% (0.32 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 32 21.13 +/- 0.55 0.005% * 0.6147% (0.84 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LYS+ 32 18.96 +/- 0.47 0.010% * 0.1058% (0.14 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 32 37.12 +/- 7.57 0.001% * 0.4157% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 3.45, residual support = 5.97: HA LEU 28 - HN LYS+ 32 3.56 +/- 0.23 99.325% * 99.5048% (0.78 3.45 5.97) = 99.998% kept HA GLU- 36 - HN LYS+ 32 8.30 +/- 0.18 0.671% * 0.2358% (0.32 0.02 0.02) = 0.002% QA GLY 87 - HN LYS+ 32 19.09 +/- 0.83 0.005% * 0.2594% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.598, support = 0.976, residual support = 0.967: QD1 LEU 68 - HN LYS+ 32 5.02 +/- 0.14 67.866% * 80.6597% (0.60 0.99 0.98) = 99.071% kept QG2 ILE 79 - HN LYS+ 32 7.32 +/- 0.24 7.172% * 2.4421% (0.90 0.02 0.02) = 0.317% QD1 ILE 9 - HN LYS+ 32 8.55 +/- 0.69 3.171% * 2.2694% (0.84 0.02 0.02) = 0.130% QG2 ILE 9 - HN LYS+ 32 8.74 +/- 0.28 2.493% * 2.4421% (0.90 0.02 0.02) = 0.110% HG LEU 71 - HN LYS+ 32 8.72 +/- 0.41 2.560% * 2.1950% (0.81 0.02 0.02) = 0.102% QD2 LEU 61 - HN LYS+ 32 6.98 +/- 0.34 9.930% * 0.5008% (0.18 0.02 0.02) = 0.090% QD2 LEU 37 - HN LYS+ 32 8.60 +/- 0.90 3.432% * 1.4327% (0.53 0.02 0.02) = 0.089% QG2 VAL 39 - HN LYS+ 32 10.17 +/- 0.30 0.998% * 2.4804% (0.92 0.02 0.02) = 0.045% QD1 LEU 50 - HN LYS+ 32 9.20 +/- 0.40 1.878% * 0.7036% (0.26 0.02 0.02) = 0.024% QG1 VAL 84 - HN LYS+ 32 12.50 +/- 0.58 0.297% * 2.3938% (0.88 0.02 0.02) = 0.013% QG2 VAL 84 - HN LYS+ 32 13.29 +/- 0.40 0.202% * 2.4804% (0.92 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.90, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.894, support = 6.89, residual support = 116.5: O HB3 LYS+ 33 - HN LYS+ 33 2.39 +/- 0.34 99.958% * 98.8040% (0.89 6.89 116.48) = 100.000% kept HB VAL 39 - HN LYS+ 33 9.61 +/- 0.64 0.036% * 0.1189% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 33 13.76 +/- 0.23 0.004% * 0.2509% (0.78 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 33 20.33 +/- 2.03 0.000% * 0.2210% (0.69 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 21.81 +/- 4.45 0.000% * 0.1871% (0.58 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 17.16 +/- 0.30 0.001% * 0.0446% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 20.00 +/- 3.24 0.001% * 0.0804% (0.25 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 21.75 +/- 0.38 0.000% * 0.1522% (0.47 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 22.47 +/- 0.44 0.000% * 0.1408% (0.44 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.9, support = 6.42, residual support = 116.5: O HA LYS+ 33 - HN LYS+ 33 2.84 +/- 0.03 99.362% * 98.4659% (0.90 6.42 116.48) = 99.999% kept HB3 SER 27 - HN LYS+ 33 7.14 +/- 0.34 0.415% * 0.1496% (0.44 0.02 0.02) = 0.001% HA VAL 38 - HN LYS+ 33 10.39 +/- 0.21 0.042% * 0.3013% (0.88 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 33 10.72 +/- 0.18 0.035% * 0.2112% (0.62 0.02 0.02) = 0.000% HD3 PRO 23 - HN LYS+ 33 9.19 +/- 0.36 0.090% * 0.0416% (0.12 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 33 11.67 +/- 0.23 0.021% * 0.0949% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 33 13.36 +/- 0.67 0.010% * 0.1740% (0.51 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 33 13.80 +/- 0.51 0.008% * 0.2112% (0.62 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 33 12.34 +/- 0.41 0.015% * 0.0767% (0.22 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 33 21.01 +/- 2.27 0.001% * 0.0767% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 19.50 +/- 0.24 0.001% * 0.0474% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 33 38.51 +/- 8.19 0.000% * 0.1496% (0.44 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 8.47, residual support = 45.5: T HN LYS+ 32 - HN LYS+ 33 2.74 +/- 0.03 99.994% * 99.7564% (0.87 8.47 45.48) = 100.000% kept HN LYS+ 20 - HN LYS+ 33 13.83 +/- 0.28 0.006% * 0.2436% (0.90 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.50, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 7.68, residual support = 116.3: QG LYS+ 33 - HN LYS+ 33 3.98 +/- 0.07 58.435% * 98.6386% (0.83 7.69 116.48) = 99.870% kept QD LYS+ 32 - HN LYS+ 33 4.23 +/- 0.34 41.272% * 0.1797% (0.58 0.02 45.48) = 0.128% HG12 ILE 9 - HN LYS+ 33 11.50 +/- 0.92 0.115% * 0.2753% (0.89 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 33 13.18 +/- 0.22 0.044% * 0.2643% (0.86 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN LYS+ 33 13.35 +/- 0.39 0.042% * 0.2723% (0.88 0.02 0.02) = 0.000% QD LYS+ 21 - HN LYS+ 33 13.00 +/- 0.85 0.052% * 0.1142% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN LYS+ 33 14.18 +/- 0.58 0.029% * 0.1142% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 33 16.54 +/- 0.65 0.011% * 0.0928% (0.30 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 33 62.05 +/- 7.59 0.000% * 0.0486% (0.16 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 7.28, residual support = 45.5: O HA LYS+ 32 - HN LYS+ 33 3.54 +/- 0.02 99.951% * 99.7333% (0.83 7.28 45.48) = 100.000% kept HA ALA 24 - HN LYS+ 33 12.71 +/- 0.24 0.047% * 0.1221% (0.37 0.02 0.02) = 0.000% HD3 PRO 17 - HN LYS+ 33 22.11 +/- 0.37 0.002% * 0.1446% (0.44 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.0984, support = 0.0141, residual support = 0.0141: QG1 VAL 43 - HN LYS+ 33 5.56 +/- 0.48 83.043% * 7.7085% (0.14 0.02 0.02) = 70.692% kept QG2 THR 62 - HN LYS+ 33 9.62 +/- 0.56 3.692% * 32.3190% (0.58 0.02 0.02) = 13.176% QG1 VAL 38 - HN LYS+ 33 8.45 +/- 0.36 7.421% * 11.1227% (0.20 0.02 0.02) = 9.116% QD2 LEU 71 - HN LYS+ 33 9.07 +/- 0.71 4.703% * 11.1227% (0.20 0.02 0.02) = 5.776% HB3 LEU 50 - HN LYS+ 33 12.93 +/- 0.55 0.608% * 11.1227% (0.20 0.02 0.02) = 0.746% QG2 THR 10 - HN LYS+ 33 13.18 +/- 0.22 0.508% * 7.8541% (0.14 0.02 0.02) = 0.441% QG2 THR 106 - HN LYS+ 33 27.66 +/- 5.78 0.026% * 18.7503% (0.34 0.02 0.02) = 0.053% Distance limit 5.00 A violated in 16 structures by 0.58 A, eliminated. Peak unassigned. Peak 847 (4.38, 7.67, 117.33 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 42 - HN LYS+ 33 10.49 +/- 0.62 60.102% * 3.8795% (0.16 0.02 0.02) = 41.354% HA VAL 4 - HN LYS+ 33 14.63 +/- 0.32 8.300% * 11.6546% (0.47 0.02 0.02) = 17.156% HB2 SER 67 - HN LYS+ 33 12.42 +/- 0.51 22.228% * 3.8795% (0.16 0.02 0.02) = 15.294% HA ASP- 70 - HN LYS+ 33 16.61 +/- 0.20 3.846% * 20.9548% (0.85 0.02 0.02) = 14.294% HA LYS+ 58 - HN LYS+ 33 19.33 +/- 0.41 1.568% * 19.2152% (0.78 0.02 0.02) = 5.344% HA1 GLY 59 - HN LYS+ 33 17.08 +/- 0.29 3.253% * 9.1069% (0.37 0.02 0.02) = 5.254% HA GLN 56 - HN LYS+ 33 22.25 +/- 0.28 0.671% * 9.9314% (0.40 0.02 0.02) = 1.182% HA ARG+ 110 - HN LYS+ 33 44.14 +/- 8.44 0.032% * 21.3781% (0.87 0.02 0.02) = 0.122% Peak unassigned. Peak 848 (1.66, 7.67, 117.33 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 7 - HN LYS+ 33 10.98 +/- 0.33 37.881% * 11.1203% (0.62 0.02 0.02) = 37.929% HG LEU 7 - HN LYS+ 33 11.51 +/- 0.31 28.228% * 14.0427% (0.78 0.02 0.02) = 35.691% QG2 THR 10 - HN LYS+ 33 13.18 +/- 0.22 12.485% * 8.9077% (0.50 0.02 0.02) = 10.014% QD LYS+ 99 - HN LYS+ 33 19.19 +/- 4.48 5.872% * 15.8683% (0.88 0.02 0.02) = 8.390% HB3 LYS+ 58 - HN LYS+ 33 16.54 +/- 0.65 3.272% * 16.1284% (0.90 0.02 0.02) = 4.752% HB2 ARG+ 47 - HN LYS+ 33 13.37 +/- 0.42 11.652% * 2.8352% (0.16 0.02 0.02) = 2.974% QD LYS+ 92 - HN LYS+ 33 22.15 +/- 1.40 0.606% * 4.5011% (0.25 0.02 0.02) = 0.245% QB LYS+ 118 - HN LYS+ 33 60.59 +/- 7.65 0.002% * 14.9442% (0.83 0.02 0.02) = 0.002% QD LYS+ 119 - HN LYS+ 33 64.32 +/- 7.69 0.001% * 6.6555% (0.37 0.02 0.02) = 0.001% QD LYS+ 120 - HN LYS+ 33 68.35 +/- 7.96 0.001% * 4.9967% (0.28 0.02 0.02) = 0.000% Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 13 chemical-shift based assignments, quality = 0.419, support = 2.97, residual support = 64.8: HE2 LYS+ 33 - HN LYS+ 33 4.12 +/- 0.58 52.663% * 43.7987% (0.75 5.34 116.48) = 55.632% kept HD3 LYS+ 33 - HN LYS+ 33 4.55 +/- 0.77 33.392% * 55.0434% (0.75 6.71 116.48) = 44.330% HB2 ASP- 30 - HN LYS+ 33 5.43 +/- 0.14 9.965% * 0.1270% (0.58 0.02 0.02) = 0.031% HG2 MET 26 - HN LYS+ 33 6.42 +/- 0.32 3.826% * 0.0737% (0.34 0.02 0.02) = 0.007% HB2 ASP- 63 - HN LYS+ 33 11.65 +/- 0.55 0.109% * 0.1270% (0.58 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LYS+ 33 14.98 +/- 0.53 0.023% * 0.1270% (0.58 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 33 18.54 +/- 0.65 0.006% * 0.1191% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 33 19.62 +/- 1.00 0.004% * 0.1640% (0.75 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 33 21.20 +/- 0.57 0.003% * 0.1501% (0.69 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LYS+ 33 19.70 +/- 0.52 0.004% * 0.0737% (0.34 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 33 23.17 +/- 0.58 0.002% * 0.0546% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 33 36.19 +/- 7.65 0.000% * 0.1112% (0.51 0.02 0.02) = 0.000% HB2 ASP- 54 - HN LYS+ 33 23.59 +/- 0.52 0.001% * 0.0303% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.782, support = 4.87, residual support = 11.4: HN LEU 35 - HN LYS+ 33 3.88 +/- 0.09 71.562% * 98.3724% (0.78 4.88 11.36) = 99.936% kept HN ASP- 30 - HN LYS+ 33 4.54 +/- 0.09 28.113% * 0.1586% (0.31 0.02 0.02) = 0.063% HN ASP- 44 - HN LYS+ 33 9.62 +/- 0.44 0.321% * 0.2446% (0.47 0.02 0.02) = 0.001% HN PHE 91 - HN LYS+ 33 20.89 +/- 0.86 0.003% * 0.3723% (0.72 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 33 22.38 +/- 0.97 0.002% * 0.4033% (0.78 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 33 55.42 +/- 8.45 0.000% * 0.4487% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.338, support = 4.15, residual support = 18.8: HB3 LYS+ 34 - HN LYS+ 33 4.31 +/- 0.14 98.519% * 90.5718% (0.34 4.16 18.77) = 99.987% kept HB ILE 79 - HN LYS+ 33 11.11 +/- 0.27 0.345% * 1.0988% (0.85 0.02 0.02) = 0.004% HG3 MET 46 - HN LYS+ 33 10.47 +/- 0.42 0.500% * 0.5208% (0.40 0.02 0.02) = 0.003% QB MET 18 - HN LYS+ 33 13.39 +/- 0.28 0.112% * 1.1590% (0.90 0.02 0.02) = 0.001% HG3 GLN 49 - HN LYS+ 33 13.42 +/- 0.61 0.115% * 0.9301% (0.72 0.02 0.02) = 0.001% HG3 GLU- 60 - HN LYS+ 33 13.00 +/- 0.41 0.137% * 0.7515% (0.58 0.02 0.02) = 0.001% QB LYS+ 99 - HN LYS+ 33 19.28 +/- 4.31 0.070% * 1.0988% (0.85 0.02 0.02) = 0.001% HB ILE 9 - HN LYS+ 33 12.75 +/- 0.26 0.150% * 0.2896% (0.22 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 33 20.85 +/- 3.72 0.014% * 1.0988% (0.85 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 33 22.53 +/- 4.67 0.011% * 1.1386% (0.88 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 33 22.31 +/- 5.62 0.027% * 0.2034% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 33 55.85 +/- 8.63 0.000% * 1.1386% (0.88 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.103, support = 0.0102, residual support = 9.61: HB2 LYS+ 34 - HN LYS+ 33 5.80 +/- 0.14 51.036% * 27.9747% (0.20 0.02 18.77) = 51.196% kept HB2 GLU- 36 - HN LYS+ 33 6.14 +/- 1.02 42.529% * 24.8665% (0.18 0.02 2.75) = 37.922% HB ILE 48 - HN LYS+ 33 8.19 +/- 0.33 6.435% * 47.1588% (0.34 0.02 0.02) = 10.882% Distance limit 5.50 A violated in 20 structures by 0.30 A, eliminated. Peak unassigned. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.629, support = 6.19, residual support = 210.7: HG3 GLN 56 - HN GLN 56 3.09 +/- 0.35 73.033% * 98.4616% (0.63 6.20 210.94) = 99.902% kept O HB2 GLN 56 - HN GLN 56 3.68 +/- 0.11 26.961% * 0.2619% (0.52 0.02 210.94) = 0.098% HB2 LEU 31 - HN GLN 56 17.60 +/- 0.54 0.002% * 0.2806% (0.56 0.02 0.02) = 0.000% HB2 LEU 28 - HN GLN 56 18.39 +/- 0.49 0.002% * 0.2619% (0.52 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 56 21.15 +/- 0.72 0.001% * 0.4535% (0.90 0.02 0.02) = 0.000% HB VAL 38 - HN GLN 56 20.13 +/- 0.71 0.001% * 0.2806% (0.56 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 5.75, residual support = 210.9: O HB3 GLN 56 - HN GLN 56 2.57 +/- 0.21 99.994% * 98.7641% (0.82 5.75 210.94) = 100.000% kept HB2 LEU 71 - HN GLN 56 14.39 +/- 0.67 0.004% * 0.2631% (0.63 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLN 56 17.05 +/- 1.00 0.001% * 0.3623% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLN 56 19.90 +/- 0.46 0.001% * 0.2168% (0.52 0.02 0.02) = 0.000% QB GLU- 94 - HN GLN 56 22.62 +/- 2.64 0.000% * 0.2631% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLN 56 23.18 +/- 0.59 0.000% * 0.1306% (0.31 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.18, residual support = 27.3: HB2 PHE 51 - HN GLN 56 2.45 +/- 0.61 91.769% * 96.8015% (0.87 4.18 27.27) = 99.970% kept HB2 ASP- 55 - HN GLN 56 4.35 +/- 0.37 7.996% * 0.3165% (0.59 0.02 8.93) = 0.028% HE3 LYS+ 58 - HN GLN 56 7.78 +/- 0.89 0.229% * 0.4882% (0.91 0.02 0.02) = 0.001% HG2 MET 26 - HN GLN 56 20.06 +/- 0.73 0.001% * 0.3739% (0.70 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLN 56 18.09 +/- 0.77 0.002% * 0.1360% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLN 56 18.76 +/- 0.93 0.001% * 0.1836% (0.34 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLN 56 19.13 +/- 0.52 0.001% * 0.1360% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLN 56 24.18 +/- 0.71 0.000% * 0.4882% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLN 56 24.67 +/- 1.21 0.000% * 0.4882% (0.91 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLN 56 21.93 +/- 0.41 0.000% * 0.1360% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN GLN 56 41.78 +/- 7.13 0.000% * 0.4517% (0.85 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 5.95, residual support = 210.9: O HA GLN 56 - HN GLN 56 2.89 +/- 0.05 99.542% * 97.5184% (0.67 5.95 210.94) = 99.999% kept HA TYR 77 - HN GLN 56 7.26 +/- 0.30 0.416% * 0.1256% (0.25 0.02 0.02) = 0.001% HA1 GLY 59 - HN GLN 56 10.71 +/- 0.33 0.040% * 0.3451% (0.70 0.02 0.02) = 0.000% HA ASP- 70 - HN GLN 56 17.58 +/- 0.51 0.002% * 0.1005% (0.20 0.02 0.02) = 0.000% HB THR 42 - HN GLN 56 25.38 +/- 0.60 0.000% * 0.4427% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 23.02 +/- 0.47 0.000% * 0.1540% (0.31 0.02 0.02) = 0.000% HA SER 103 - HN GLN 56 35.22 +/- 4.03 0.000% * 0.4358% (0.88 0.02 0.02) = 0.000% HA TYR 107 - HN GLN 56 41.86 +/- 7.30 0.000% * 0.4272% (0.87 0.02 0.02) = 0.000% HA SER 113 - HN GLN 56 58.32 +/- 8.18 0.000% * 0.4506% (0.91 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 5.88, residual support = 210.9: HG2 GLN 56 - HN GLN 56 3.83 +/- 0.83 99.899% * 99.8271% (0.56 5.88 210.94) = 100.000% kept HG2 GLU- 60 - HN GLN 56 13.05 +/- 0.45 0.101% * 0.1729% (0.28 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLN 56 10.35 +/- 0.33 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.95 A violated in 20 structures by 5.40 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 4.2, residual support = 27.3: HB3 PHE 51 - HN GLN 56 3.95 +/- 0.41 99.996% * 99.0494% (0.77 4.20 27.27) = 100.000% kept HB2 ASP- 93 - HN GLN 56 24.91 +/- 1.74 0.002% * 0.5630% (0.91 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 56 25.70 +/- 0.44 0.001% * 0.3876% (0.63 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 4.21, residual support = 27.3: HA PHE 51 - HN GLN 56 4.03 +/- 0.39 99.693% * 99.4088% (0.92 4.21 27.27) = 99.999% kept HA LEU 7 - HN GLN 56 11.30 +/- 0.29 0.231% * 0.2862% (0.56 0.02 0.02) = 0.001% HA THR 11 - HN GLN 56 13.88 +/- 0.62 0.066% * 0.2116% (0.41 0.02 0.02) = 0.000% HA MET 46 - HN GLN 56 18.80 +/- 0.48 0.010% * 0.0934% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.95, residual support = 27.3: QD PHE 51 - HN GLN 56 2.74 +/- 0.46 99.990% * 99.5998% (0.77 5.95 27.27) = 100.000% kept QD TYR 5 - HN GLN 56 13.69 +/- 0.44 0.010% * 0.4002% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 4.76, residual support = 210.9: HE21 GLN 56 - HN GLN 56 4.15 +/- 0.89 98.970% * 99.0147% (0.88 4.76 210.94) = 99.996% kept HN TYR 77 - HN GLN 56 10.08 +/- 0.28 0.812% * 0.4075% (0.87 0.02 0.02) = 0.003% T HN ASP- 75 - HN GLN 56 12.96 +/- 0.56 0.188% * 0.4308% (0.92 0.02 0.02) = 0.001% T HD21 ASN 88 - HN GLN 56 18.04 +/- 1.10 0.030% * 0.1470% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 868 (3.83, 8.32, 117.31 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD2 PRO 17 - HN GLN 56 17.36 +/- 1.39 52.174% * 16.8335% (0.63 0.02 0.02) = 48.367% HA LEU 31 - HN GLN 56 19.20 +/- 0.46 28.385% * 17.7952% (0.67 0.02 0.02) = 27.817% HA1 GLY 64 - HN GLN 56 20.85 +/- 0.45 17.379% * 22.6221% (0.85 0.02 0.02) = 21.650% QB SER 103 - HN GLN 56 31.88 +/- 3.76 1.928% * 18.7283% (0.70 0.02 0.02) = 1.988% QB SER 113 - HN GLN 56 51.90 +/- 7.72 0.134% * 24.0209% (0.90 0.02 0.02) = 0.177% Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 5.42, residual support = 35.2: O HB3 ASP- 75 - HN ASP- 75 2.73 +/- 0.26 99.143% * 95.7560% (0.39 5.42 35.25) = 99.995% kept HB3 ASP- 6 - HN ASP- 75 6.42 +/- 0.68 0.842% * 0.5905% (0.65 0.02 19.52) = 0.005% HB3 ASP- 70 - HN ASP- 75 13.16 +/- 0.51 0.010% * 0.6569% (0.72 0.02 0.02) = 0.000% QB ASN 29 - HN ASP- 75 17.76 +/- 0.41 0.002% * 0.6569% (0.72 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 75 15.53 +/- 0.29 0.004% * 0.2143% (0.24 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 75 20.42 +/- 1.15 0.001% * 0.5905% (0.65 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 75 30.76 +/- 3.45 0.000% * 0.6242% (0.69 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 75 33.33 +/- 3.84 0.000% * 0.6242% (0.69 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 75 32.91 +/- 1.81 0.000% * 0.1701% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 75 37.14 +/- 4.90 0.000% * 0.1163% (0.13 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.937, support = 7.9, residual support = 94.5: HB2 ARG+ 74 - HN ASP- 75 2.15 +/- 0.20 99.987% * 99.0387% (0.94 7.90 94.47) = 100.000% kept QG2 THR 10 - HN ASP- 75 11.85 +/- 0.17 0.004% * 0.2493% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 75 11.30 +/- 0.69 0.005% * 0.0631% (0.24 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 75 16.27 +/- 0.40 0.001% * 0.1933% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 75 14.82 +/- 0.52 0.001% * 0.0949% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ASP- 75 15.39 +/- 0.47 0.001% * 0.0863% (0.32 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 75 14.70 +/- 1.27 0.001% * 0.0563% (0.21 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 22.22 +/- 0.33 0.000% * 0.0443% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 75 73.41 +/- 6.94 0.000% * 0.1738% (0.65 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 7.03, residual support = 94.4: O HA ARG+ 74 - HN ASP- 75 2.82 +/- 0.13 62.830% * 99.7431% (0.94 7.04 94.47) = 99.929% kept HD2 ARG+ 74 - HN ASP- 75 3.36 +/- 0.92 34.641% * 0.1176% (0.39 0.02 94.47) = 0.065% QB TYR 77 - HN ASP- 75 4.85 +/- 0.18 2.528% * 0.1392% (0.46 0.02 8.04) = 0.006% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 7.16, residual support = 94.5: HB3 ARG+ 74 - HN ASP- 75 3.61 +/- 0.15 100.000% *100.0000% (0.94 7.16 94.47) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.67, residual support = 62.5: QD TYR 5 - HN ASP- 75 3.94 +/- 0.40 99.818% * 99.8042% (0.91 7.67 62.48) = 100.000% kept QD PHE 51 - HN ASP- 75 11.70 +/- 0.45 0.182% * 0.1958% (0.69 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.25, residual support = 62.5: QE TYR 5 - HN ASP- 75 3.91 +/- 0.34 100.000% *100.0000% (0.87 6.25 62.48) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.48, residual support = 35.3: O HA ASP- 75 - HN ASP- 75 2.88 +/- 0.03 99.585% * 98.1223% (0.91 5.48 35.25) = 99.999% kept HA LYS+ 69 - HN ASP- 75 7.38 +/- 0.48 0.380% * 0.3329% (0.85 0.02 0.02) = 0.001% HA ASP- 55 - HN ASP- 75 14.48 +/- 0.50 0.006% * 0.2973% (0.76 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 75 11.77 +/- 0.73 0.023% * 0.0650% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 75 16.63 +/- 0.45 0.003% * 0.3101% (0.79 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 75 18.60 +/- 0.45 0.001% * 0.2837% (0.72 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 19.71 +/- 0.46 0.001% * 0.1393% (0.35 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 21.81 +/- 0.30 0.001% * 0.1393% (0.35 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 35.92 +/- 2.57 0.000% * 0.3101% (0.79 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 7.16, residual support = 94.5: HD3 ARG+ 74 - HN ASP- 75 3.19 +/- 0.95 99.801% * 98.5521% (0.93 7.16 94.47) = 99.999% kept HB2 ASP- 54 - HN ASP- 75 12.09 +/- 0.83 0.119% * 0.2656% (0.89 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ASP- 75 13.05 +/- 0.47 0.050% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ASP- 75 16.19 +/- 0.53 0.014% * 0.2249% (0.76 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ASP- 75 16.99 +/- 0.52 0.011% * 0.2249% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 75 21.58 +/- 0.47 0.003% * 0.2592% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 75 22.38 +/- 0.78 0.002% * 0.1929% (0.65 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 75 35.19 +/- 4.24 0.000% * 0.0556% (0.19 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 2.12, residual support = 4.27: T HN GLY 76 - HN ASP- 75 4.48 +/- 0.08 57.270% * 43.4944% (0.82 4.16 8.39) = 50.922% kept T HN ASP- 6 - HN ASP- 75 4.72 +/- 0.21 42.668% * 56.2648% (0.87 5.06 19.52) = 49.078% HN HIS 80 - HN ASP- 75 13.99 +/- 0.30 0.062% * 0.2408% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.16, residual support = 94.5: HG2 ARG+ 74 - HN ASP- 75 3.12 +/- 0.49 99.942% * 99.0338% (0.94 7.16 94.47) = 100.000% kept QG2 THR 10 - HN ASP- 75 11.85 +/- 0.17 0.046% * 0.1193% (0.41 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 75 16.87 +/- 0.64 0.005% * 0.2622% (0.89 0.02 0.02) = 0.000% HG13 ILE 48 - HN ASP- 75 17.19 +/- 0.79 0.005% * 0.0691% (0.24 0.02 0.02) = 0.000% QG2 THR 42 - HN ASP- 75 22.69 +/- 0.81 0.001% * 0.1140% (0.39 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 75 47.09 +/- 6.23 0.000% * 0.2772% (0.94 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 75 70.51 +/- 6.59 0.000% * 0.1243% (0.42 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 0.0142, residual support = 0.0142: QD1 LEU 61 - HN ASP- 75 11.01 +/- 0.51 59.369% * 45.1313% (0.94 0.02 0.02) = 70.909% kept QD2 LEU 35 - HN ASP- 75 12.78 +/- 0.39 24.542% * 25.6081% (0.53 0.02 0.02) = 16.633% QG2 ILE 48 - HN ASP- 75 13.68 +/- 0.37 16.089% * 29.2606% (0.61 0.02 0.02) = 12.458% Distance limit 5.50 A violated in 20 structures by 5.51 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 0.0197, residual support = 0.0197: HA GLU- 60 - HN ASP- 75 17.00 +/- 0.53 90.023% * 86.6072% (0.94 0.02 0.02) = 98.315% kept HA ASP- 83 - HN ASP- 75 24.56 +/- 0.31 9.977% * 13.3928% (0.15 0.02 0.02) = 1.685% Distance limit 5.50 A violated in 20 structures by 11.50 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.937, support = 7.16, residual support = 94.5: HG3 ARG+ 74 - HN ASP- 75 3.67 +/- 0.80 99.955% * 99.5555% (0.94 7.16 94.47) = 100.000% kept HG LEU 57 - HN ASP- 75 16.55 +/- 0.65 0.018% * 0.2799% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HN ASP- 75 17.15 +/- 0.38 0.015% * 0.0780% (0.26 0.02 0.02) = 0.000% QD1 LEU 37 - HN ASP- 75 18.37 +/- 1.24 0.012% * 0.0866% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 5.59, residual support = 62.5: HA TYR 5 - HN ASP- 75 4.61 +/- 0.31 98.945% * 99.7384% (0.94 5.59 62.48) = 99.997% kept HA LYS+ 21 - HN ASP- 75 9.87 +/- 0.28 1.055% * 0.2616% (0.69 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 29.09 +/- 4.08 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 5.01 A violated in 20 structures by 24.08 A, eliminated. Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.63, residual support = 4.84: O QB SER 103 - HN SER 103 2.41 +/- 0.17 99.994% * 95.5959% (0.94 1.63 4.84) = 100.000% kept QB SER 95 - HN SER 103 18.18 +/- 3.94 0.004% * 0.3264% (0.26 0.02 0.02) = 0.000% HB THR 41 - HN SER 103 18.48 +/- 3.76 0.001% * 0.3264% (0.26 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 103 30.92 +/- 7.28 0.000% * 1.1328% (0.91 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 103 28.08 +/- 6.37 0.000% * 1.1506% (0.92 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 20.12 +/- 3.98 0.001% * 0.2613% (0.21 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 29.22 +/- 2.95 0.000% * 0.8063% (0.65 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 28.62 +/- 4.83 0.000% * 0.4004% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 888 (4.43, 8.29, 117.00 ppm): 9 chemical-shift based assignments, quality = 0.433, support = 0.72, residual support = 2.67: O HA SER 103 - HN SER 103 2.90 +/- 0.02 21.906% * 76.5090% (0.79 1.31 4.84) = 55.112% kept O HA MET 102 - HN SER 103 2.34 +/- 0.13 78.092% * 17.4807% (0.23 1.00 0.38) = 44.888% HA TYR 107 - HN SER 103 14.71 +/- 1.24 0.002% * 1.2162% (0.82 0.02 0.02) = 0.000% HB THR 42 - HN SER 103 20.10 +/- 4.66 0.001% * 0.7938% (0.53 0.02 0.02) = 0.000% HA ASP- 30 - HN SER 103 28.82 +/- 6.33 0.000% * 1.1711% (0.79 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 32.61 +/- 3.05 0.000% * 1.0181% (0.68 0.02 0.02) = 0.000% HA TYR 77 - HN SER 103 34.87 +/- 3.60 0.000% * 1.0715% (0.72 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 33.70 +/- 5.00 0.000% * 0.3898% (0.26 0.02 0.02) = 0.000% HA GLN 56 - HN SER 103 35.32 +/- 4.23 0.000% * 0.3496% (0.23 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.17, residual support = 23.2: O HA THR 42 - HN VAL 43 2.24 +/- 0.05 99.965% * 98.9791% (0.53 5.17 23.18) = 100.000% kept HA ARG+ 47 - HN VAL 43 8.62 +/- 0.18 0.032% * 0.1125% (0.15 0.02 0.02) = 0.000% HA LEU 61 - HN VAL 43 13.61 +/- 0.57 0.002% * 0.0548% (0.08 0.02 0.02) = 0.000% HA ASP- 15 - HN VAL 43 20.95 +/- 1.23 0.000% * 0.3241% (0.45 0.02 0.02) = 0.000% HA PRO 17 - HN VAL 43 20.32 +/- 0.59 0.000% * 0.2618% (0.36 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 16.90 +/- 0.63 0.001% * 0.0548% (0.08 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 61.30 +/- 8.38 0.000% * 0.2129% (0.29 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.189, support = 2.7, residual support = 18.6: QG1 VAL 43 - HN VAL 43 2.41 +/- 0.76 65.052% * 43.6290% (0.31 4.50 30.92) = 60.049% kept QG2 VAL 43 - HN VAL 43 2.68 +/- 0.31 33.841% * 55.7862% (0.36 5.03 30.92) = 39.943% QG2 THR 41 - HN VAL 43 4.86 +/- 0.53 1.091% * 0.3359% (0.55 0.02 0.02) = 0.008% QG1 VAL 38 - HN VAL 43 9.77 +/- 0.36 0.015% * 0.1536% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 43 24.71 +/- 5.40 0.001% * 0.0953% (0.15 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 4.85, residual support = 30.9: O HA VAL 43 - HN VAL 43 2.81 +/- 0.04 99.999% * 99.6884% (0.45 4.85 30.92) = 100.000% kept HA2 GLY 59 - HN VAL 43 18.49 +/- 0.50 0.001% * 0.3116% (0.34 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.42, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.425, support = 3.83, residual support = 23.2: HB THR 42 - HN VAL 43 3.56 +/- 0.24 99.756% * 96.6687% (0.42 3.84 23.18) = 99.999% kept HA ASP- 30 - HN VAL 43 10.05 +/- 0.41 0.222% * 0.4267% (0.36 0.02 0.02) = 0.001% HA SER 103 - HN VAL 43 22.61 +/- 4.85 0.004% * 0.6366% (0.54 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 43 18.37 +/- 0.48 0.006% * 0.2958% (0.25 0.02 0.02) = 0.000% HA TYR 77 - HN VAL 43 21.31 +/- 0.49 0.002% * 0.3735% (0.31 0.02 0.02) = 0.000% HA TYR 107 - HN VAL 43 32.35 +/- 6.99 0.001% * 0.6466% (0.55 0.02 0.02) = 0.000% HA MET 102 - HN VAL 43 20.67 +/- 4.76 0.008% * 0.0893% (0.08 0.02 0.02) = 0.000% HA GLN 56 - HN VAL 43 23.55 +/- 0.36 0.001% * 0.2712% (0.23 0.02 0.02) = 0.000% HA SER 113 - HN VAL 43 49.58 +/- 7.92 0.000% * 0.5916% (0.50 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 5.04, residual support = 30.9: O HB VAL 43 - HN VAL 43 3.01 +/- 0.65 99.656% * 98.2433% (0.34 5.04 30.92) = 99.999% kept HB2 LEU 28 - HN VAL 43 11.84 +/- 0.69 0.046% * 0.6206% (0.54 0.02 0.02) = 0.000% HB VAL 38 - HN VAL 43 9.60 +/- 0.42 0.165% * 0.1273% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN VAL 43 10.77 +/- 0.53 0.080% * 0.1273% (0.11 0.02 0.73) = 0.000% HB2 LEU 31 - HN VAL 43 11.56 +/- 0.68 0.052% * 0.1273% (0.11 0.02 0.02) = 0.000% HG3 GLN 56 - HN VAL 43 25.49 +/- 0.42 0.000% * 0.6417% (0.55 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 24.43 +/- 0.38 0.001% * 0.1126% (0.10 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 7.8, residual support = 40.7: T HN ASP- 44 - HN VAL 43 2.60 +/- 0.14 99.998% * 99.5904% (0.50 7.80 40.74) = 100.000% kept HN LYS+ 92 - HN VAL 43 17.82 +/- 0.72 0.001% * 0.1611% (0.31 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 20.82 +/- 0.50 0.000% * 0.0710% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HN VAL 43 36.46 +/- 7.78 0.000% * 0.1276% (0.25 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 51.52 +/- 7.92 0.000% * 0.0498% (0.10 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.425, support = 5.17, residual support = 23.2: QG2 THR 42 - HN VAL 43 3.35 +/- 0.75 98.929% * 98.8058% (0.42 5.17 23.18) = 99.995% kept HG13 ILE 48 - HN VAL 43 7.96 +/- 0.55 1.037% * 0.4617% (0.51 0.02 0.02) = 0.005% QG2 THR 10 - HN VAL 43 14.34 +/- 0.40 0.030% * 0.2580% (0.29 0.02 0.02) = 0.000% HB3 LEU 57 - HN VAL 43 20.28 +/- 0.66 0.004% * 0.1113% (0.12 0.02 0.02) = 0.000% QG LYS+ 118 - HN VAL 43 57.96 +/- 7.52 0.000% * 0.3631% (0.40 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 0.02, residual support = 0.726: HN LYS+ 34 - HN VAL 43 8.11 +/- 0.53 100.000% *100.0000% (0.45 0.02 0.73) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 4.59, residual support = 43.1: HG2 GLU- 36 - HN VAL 43 4.40 +/- 0.31 99.863% * 99.3313% (0.55 4.59 43.06) = 100.000% kept QB ASN 88 - HN VAL 43 13.80 +/- 0.86 0.113% * 0.2458% (0.31 0.02 0.02) = 0.000% HB2 TYR 5 - HN VAL 43 18.86 +/- 0.57 0.017% * 0.1946% (0.25 0.02 0.02) = 0.000% HB2 ASP- 6 - HN VAL 43 21.59 +/- 0.53 0.007% * 0.2284% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 14 chemical-shift based assignments, quality = 0.526, support = 4.17, residual support = 43.1: HG3 GLU- 36 - HN VAL 43 3.97 +/- 0.27 88.310% * 97.4719% (0.53 4.17 43.06) = 99.986% kept HG2 MET 46 - HN VAL 43 6.15 +/- 0.83 11.268% * 0.0977% (0.11 0.02 19.64) = 0.013% HG2 GLN 49 - HN VAL 43 12.92 +/- 0.66 0.079% * 0.3586% (0.40 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 43 14.46 +/- 3.37 0.194% * 0.0762% (0.09 0.02 0.02) = 0.000% HG LEU 68 - HN VAL 43 15.45 +/- 0.76 0.026% * 0.1853% (0.21 0.02 0.02) = 0.000% QG GLU- 94 - HN VAL 43 16.43 +/- 2.17 0.026% * 0.1685% (0.19 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 43 18.19 +/- 0.57 0.010% * 0.4559% (0.51 0.02 0.02) = 0.000% HB2 MET 26 - HN VAL 43 16.06 +/- 0.52 0.021% * 0.1853% (0.21 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 43 17.03 +/- 0.40 0.015% * 0.1853% (0.21 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 43 17.71 +/- 3.94 0.027% * 0.0977% (0.11 0.02 0.02) = 0.000% HB2 LEU 68 - HN VAL 43 16.59 +/- 0.68 0.017% * 0.1373% (0.15 0.02 0.02) = 0.000% HG3 GLU- 19 - HN VAL 43 21.35 +/- 0.74 0.004% * 0.1373% (0.15 0.02 0.02) = 0.000% HG2 GLU- 3 - HN VAL 43 24.51 +/- 1.70 0.002% * 0.2214% (0.25 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 43 24.53 +/- 0.82 0.002% * 0.2214% (0.25 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 0.0144, residual support = 0.0144: HB2 LEU 61 - HN VAL 43 10.93 +/- 0.57 54.612% * 18.0480% (0.55 0.02 0.02) = 72.084% kept HD2 LYS+ 20 - HN VAL 43 15.48 +/- 0.80 6.904% * 18.2497% (0.55 0.02 0.02) = 9.215% QD1 LEU 71 - HN VAL 43 13.34 +/- 1.47 19.376% * 6.2807% (0.19 0.02 0.02) = 8.900% QG2 THR 10 - HN VAL 43 14.34 +/- 0.40 10.653% * 4.7824% (0.14 0.02 0.02) = 3.726% HB3 LYS+ 66 - HN VAL 43 19.36 +/- 0.53 1.760% * 18.0480% (0.55 0.02 0.02) = 2.323% QB ARG+ 78 - HN VAL 43 17.25 +/- 0.41 3.519% * 5.1194% (0.15 0.02 0.02) = 1.318% HB3 LYS+ 58 - HN VAL 43 19.12 +/- 0.73 1.926% * 9.0452% (0.27 0.02 0.02) = 1.274% QB GLU- 3 - HN VAL 43 21.42 +/- 0.60 0.968% * 14.7437% (0.45 0.02 0.02) = 1.043% QB LYS+ 109 - HN VAL 43 33.63 +/- 6.86 0.281% * 5.6830% (0.17 0.02 0.02) = 0.117% Distance limit 5.50 A violated in 20 structures by 5.43 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.288, support = 0.0183, residual support = 0.0183: HA LYS+ 33 - HN VAL 43 5.24 +/- 0.57 78.821% * 13.2593% (0.31 0.02 0.02) = 91.510% kept HB3 SER 45 - HN VAL 43 6.90 +/- 0.44 18.330% * 3.1695% (0.08 0.02 11.63) = 5.087% HA VAL 38 - HN VAL 43 10.26 +/- 0.30 1.495% * 15.1504% (0.36 0.02 0.02) = 1.983% QA GLY 86 - HN VAL 43 11.53 +/- 0.95 0.889% * 8.7897% (0.21 0.02 0.02) = 0.684% HB3 SER 27 - HN VAL 43 13.50 +/- 0.44 0.279% * 23.3679% (0.55 0.02 0.02) = 0.571% HD3 PRO 23 - HN VAL 43 16.23 +/- 0.65 0.091% * 16.0873% (0.38 0.02 0.02) = 0.128% HA LEU 68 - HN VAL 43 16.39 +/- 0.52 0.087% * 3.1695% (0.08 0.02 0.02) = 0.024% HA2 GLY 76 - HN VAL 43 24.16 +/- 0.56 0.009% * 17.0063% (0.40 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 5 structures by 0.13 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 904 (0.97, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.0766, support = 2.95, residual support = 25.5: QG1 VAL 43 - HN ASP- 44 2.87 +/- 0.51 85.114% * 15.2999% (0.12 4.73 40.74) = 62.473% kept QG2 VAL 43 - HN ASP- 44 4.32 +/- 0.06 9.264% * 84.2643% (0.61 5.26 40.74) = 37.451% QG2 THR 41 - HN ASP- 44 4.95 +/- 0.79 5.595% * 0.2837% (0.54 0.02 0.02) = 0.076% QG1 VAL 38 - HN ASP- 44 11.62 +/- 0.19 0.025% * 0.0443% (0.08 0.02 0.02) = 0.000% HG LEU 57 - HN ASP- 44 19.02 +/- 0.48 0.001% * 0.0573% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN ASP- 44 26.18 +/- 0.67 0.000% * 0.0505% (0.10 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 4.71, residual support = 39.6: O HA ASP- 44 - HN ASP- 44 2.74 +/- 0.01 99.983% * 97.1784% (0.23 4.71 39.56) = 100.000% kept HA ASP- 30 - HN ASP- 44 12.21 +/- 0.43 0.013% * 0.7551% (0.43 0.02 0.02) = 0.000% HA MET 102 - HN ASP- 44 20.07 +/- 4.81 0.002% * 1.0776% (0.61 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 44 22.97 +/- 0.28 0.000% * 0.8401% (0.47 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 31.97 +/- 7.29 0.001% * 0.1488% (0.08 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 7.8, residual support = 40.7: T HN VAL 43 - HN ASP- 44 2.60 +/- 0.14 99.999% * 99.9254% (0.47 7.80 40.74) = 100.000% kept HN LEU 7 - HN ASP- 44 20.00 +/- 0.38 0.001% * 0.0746% (0.14 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 6.23, residual support = 40.7: O HA VAL 43 - HN ASP- 44 3.43 +/- 0.02 99.996% * 99.7520% (0.52 6.23 40.74) = 100.000% kept HA2 GLY 59 - HN ASP- 44 18.76 +/- 0.55 0.004% * 0.2480% (0.40 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.46, residual support = 39.6: O HB3 ASP- 44 - HN ASP- 44 2.18 +/- 0.28 99.998% * 99.4428% (0.56 5.46 39.56) = 100.000% kept QG MET 18 - HN ASP- 44 15.95 +/- 0.71 0.001% * 0.2466% (0.38 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ASP- 44 17.07 +/- 1.25 0.001% * 0.2302% (0.35 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 44 21.15 +/- 0.45 0.000% * 0.0804% (0.12 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 4.85, residual support = 39.6: O HB2 ASP- 44 - HN ASP- 44 3.19 +/- 0.39 99.976% * 98.8302% (0.40 4.85 39.56) = 100.000% kept HB2 ASP- 93 - HN ASP- 44 15.31 +/- 2.52 0.022% * 0.6238% (0.61 0.02 0.02) = 0.000% HB3 PHE 51 - HN ASP- 44 20.68 +/- 0.21 0.002% * 0.5460% (0.54 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 5.25, residual support = 40.7: HB VAL 43 - HN ASP- 44 3.90 +/- 0.25 99.730% * 98.7951% (0.56 5.25 40.74) = 99.999% kept HB VAL 38 - HN ASP- 44 11.83 +/- 0.25 0.137% * 0.1883% (0.28 0.02 0.02) = 0.000% HB2 LEU 28 - HN ASP- 44 13.19 +/- 0.70 0.074% * 0.3049% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 44 13.72 +/- 0.63 0.057% * 0.1883% (0.28 0.02 0.02) = 0.000% HG3 GLN 56 - HN ASP- 44 26.32 +/- 0.28 0.001% * 0.3508% (0.52 0.02 0.02) = 0.000% HB2 GLN 56 - HN ASP- 44 25.23 +/- 0.33 0.001% * 0.1726% (0.25 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 8.75, residual support = 45.4: T HN SER 45 - HN ASP- 44 2.66 +/- 0.03 99.734% * 99.6185% (0.57 8.75 45.38) = 99.999% kept T HN GLU- 36 - HN ASP- 44 7.81 +/- 0.30 0.161% * 0.2418% (0.61 0.02 0.02) = 0.000% HN LEU 37 - HN ASP- 44 8.38 +/- 0.22 0.104% * 0.1397% (0.35 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 4.15, residual support = 7.13: QG2 THR 42 - HN ASP- 44 3.19 +/- 0.79 99.601% * 98.3615% (0.57 4.15 7.13) = 99.998% kept HG13 ILE 48 - HN ASP- 44 9.13 +/- 0.60 0.379% * 0.5121% (0.62 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 44 15.54 +/- 0.22 0.015% * 0.2576% (0.31 0.02 0.02) = 0.000% HB3 LEU 57 - HN ASP- 44 20.68 +/- 0.57 0.003% * 0.1926% (0.23 0.02 0.02) = 0.000% QG2 THR 111 - HN ASP- 44 35.91 +/- 7.25 0.001% * 0.1143% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN ASP- 44 26.06 +/- 0.81 0.001% * 0.1016% (0.12 0.02 0.02) = 0.000% QG LYS+ 118 - HN ASP- 44 57.19 +/- 7.95 0.000% * 0.4603% (0.56 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 6.97, residual support = 26.2: HN MET 46 - HN ASP- 44 4.02 +/- 0.15 99.900% * 99.8907% (0.57 6.97 26.18) = 100.000% kept HN ASP- 63 - HN ASP- 44 13.11 +/- 0.55 0.088% * 0.0479% (0.10 0.02 0.02) = 0.000% QD PHE 16 - HN ASP- 44 18.32 +/- 0.77 0.012% * 0.0614% (0.12 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 2.98, residual support = 7.13: HA THR 42 - HN ASP- 44 3.63 +/- 0.09 99.366% * 98.1248% (0.57 2.98 7.13) = 99.999% kept HA ARG+ 47 - HN ASP- 44 8.53 +/- 0.13 0.597% * 0.2204% (0.19 0.02 0.02) = 0.001% HA LEU 61 - HN ASP- 44 14.32 +/- 0.55 0.027% * 0.1102% (0.10 0.02 0.02) = 0.000% HA ASP- 15 - HN ASP- 44 21.84 +/- 1.11 0.002% * 0.5964% (0.52 0.02 0.02) = 0.000% HA PRO 17 - HN ASP- 44 21.89 +/- 0.52 0.002% * 0.4905% (0.43 0.02 0.02) = 0.000% HA SER 67 - HN ASP- 44 18.65 +/- 0.63 0.006% * 0.1102% (0.10 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 44 60.47 +/- 8.86 0.000% * 0.3476% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.585, support = 3.78, residual support = 45.3: HB3 SER 45 - HN ASP- 44 5.08 +/- 0.26 82.719% * 96.7058% (0.59 3.78 45.38) = 99.922% kept HA LYS+ 33 - HN ASP- 44 7.72 +/- 0.52 7.594% * 0.4514% (0.52 0.02 0.02) = 0.043% HB THR 41 - HN ASP- 44 7.64 +/- 0.22 7.355% * 0.2844% (0.33 0.02 0.02) = 0.026% HA VAL 39 - HN ASP- 44 10.60 +/- 0.25 1.044% * 0.3278% (0.38 0.02 0.02) = 0.004% QB SER 95 - HN ASP- 44 13.24 +/- 2.10 0.680% * 0.2844% (0.33 0.02 0.02) = 0.002% HA VAL 38 - HN ASP- 44 12.27 +/- 0.15 0.427% * 0.4131% (0.47 0.02 0.02) = 0.002% HA LEU 68 - HN ASP- 44 18.09 +/- 0.52 0.042% * 0.5113% (0.59 0.02 0.02) = 0.000% HB3 SER 27 - HN ASP- 44 15.36 +/- 0.47 0.112% * 0.1203% (0.14 0.02 0.02) = 0.000% HB3 SER 67 - HN ASP- 44 21.53 +/- 0.76 0.015% * 0.4688% (0.54 0.02 0.02) = 0.000% HA1 GLY 108 - HN ASP- 44 34.55 +/- 7.92 0.013% * 0.4328% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 39 - HN ASP- 44 7.02 +/- 0.40 46.240% * 6.2107% (0.14 0.02 0.02) = 37.662% QG2 VAL 84 - HN ASP- 44 8.19 +/- 0.80 20.392% * 11.4685% (0.25 0.02 0.02) = 30.670% QG1 VAL 84 - HN ASP- 44 8.09 +/- 0.53 21.576% * 4.8855% (0.11 0.02 0.02) = 13.824% QD2 LEU 61 - HN ASP- 44 11.97 +/- 0.69 1.946% * 26.9218% (0.60 0.02 0.02) = 6.870% QD2 LEU 28 - HN ASP- 44 10.12 +/- 0.73 5.418% * 8.6101% (0.19 0.02 0.02) = 6.118% QG2 ILE 79 - HN ASP- 44 12.49 +/- 0.46 1.469% * 12.5068% (0.28 0.02 0.02) = 2.410% QG2 ILE 9 - HN ASP- 44 11.37 +/- 0.29 2.554% * 5.5206% (0.12 0.02 0.02) = 1.849% HG LEU 71 - HN ASP- 44 17.84 +/- 0.73 0.174% * 16.9199% (0.38 0.02 0.02) = 0.385% QD2 LEU 7 - HN ASP- 44 16.99 +/- 0.45 0.231% * 6.9560% (0.15 0.02 0.02) = 0.210% Peak unassigned. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.145, support = 0.0104, residual support = 0.0104: HG3 GLU- 36 - HN ASP- 44 6.20 +/- 0.34 62.805% * 11.6111% (0.28 0.02 0.02) = 52.121% kept HG2 MET 46 - HN ASP- 44 6.91 +/- 0.62 35.868% * 17.7898% (0.43 0.02 26.18) = 45.607% HG2 GLN 49 - HN ASP- 44 13.35 +/- 0.64 0.615% * 25.6692% (0.61 0.02 0.02) = 1.129% QG GLU- 94 - HN ASP- 44 14.62 +/- 2.22 0.667% * 22.4650% (0.54 0.02 0.02) = 1.071% HG2 PRO 23 - HN ASP- 44 20.62 +/- 0.49 0.045% * 22.4650% (0.54 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 5.98, residual support = 151.0: O HB2 ASN 12 - HN ASN 12 3.41 +/- 0.41 98.564% * 99.1615% (0.87 5.98 151.01) = 99.996% kept HB2 PHE 91 - HN ASN 12 7.63 +/- 1.03 1.229% * 0.2935% (0.77 0.02 2.51) = 0.004% HD2 ARG+ 47 - HN ASN 12 9.89 +/- 0.81 0.203% * 0.2826% (0.74 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN ASN 12 19.57 +/- 0.61 0.003% * 0.1780% (0.47 0.02 0.02) = 0.000% HB2 TYR 107 - HN ASN 12 30.40 +/- 6.47 0.001% * 0.0844% (0.22 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 4.97, residual support = 24.6: QG2 THR 11 - HN ASN 12 2.61 +/- 0.67 95.904% * 98.4436% (0.88 4.97 24.58) = 99.994% kept QG2 THR 14 - HN ASN 12 5.73 +/- 0.54 3.498% * 0.1362% (0.30 0.02 10.03) = 0.005% QG2 THR 10 - HN ASN 12 7.18 +/- 0.11 0.514% * 0.1164% (0.26 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN ASN 12 10.70 +/- 0.79 0.064% * 0.0996% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASN 12 14.11 +/- 0.35 0.009% * 0.3984% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ASN 12 16.53 +/- 0.57 0.004% * 0.3464% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASN 12 15.02 +/- 0.18 0.006% * 0.2101% (0.47 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASN 12 20.33 +/- 0.61 0.001% * 0.0996% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASN 12 24.35 +/- 1.29 0.000% * 0.1499% (0.33 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 5.98, residual support = 151.0: O HB3 ASN 12 - HN ASN 12 2.65 +/- 0.37 100.000% *100.0000% (0.87 5.98 151.01) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 5.19, residual support = 24.6: O HA THR 11 - HN ASN 12 2.40 +/- 0.08 99.954% * 99.4978% (0.89 5.19 24.58) = 100.000% kept HA MET 46 - HN ASN 12 8.72 +/- 0.26 0.044% * 0.3443% (0.80 0.02 0.02) = 0.000% HA PHE 51 - HN ASN 12 14.12 +/- 0.53 0.002% * 0.1578% (0.37 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.50, 8.50, 116.80 ppm): 10 chemical-shift based assignments, quality = 0.798, support = 4.74, residual support = 24.6: HB THR 11 - HN ASN 12 3.28 +/- 0.25 90.481% * 97.5156% (0.80 4.74 24.58) = 99.975% kept HA ALA 13 - HN ASN 12 5.10 +/- 0.14 6.801% * 0.1564% (0.30 0.02 32.77) = 0.012% HA THR 14 - HN ASN 12 6.30 +/- 0.21 1.926% * 0.4336% (0.84 0.02 10.03) = 0.009% HA ASP- 90 - HN ASN 12 7.93 +/- 1.11 0.717% * 0.3671% (0.71 0.02 3.44) = 0.003% HA ASP- 93 - HN ASN 12 13.06 +/- 0.82 0.027% * 0.4493% (0.87 0.02 0.02) = 0.000% HA SER 45 - HN ASN 12 12.49 +/- 0.32 0.032% * 0.0707% (0.14 0.02 0.02) = 0.000% HA MET 96 - HN ASN 12 18.09 +/- 1.57 0.004% * 0.4584% (0.89 0.02 0.02) = 0.000% HA THR 62 - HN ASN 12 16.83 +/- 0.42 0.005% * 0.2965% (0.58 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 12 16.24 +/- 0.16 0.006% * 0.0803% (0.16 0.02 0.02) = 0.000% HA PRO 23 - HN ASN 12 23.64 +/- 0.26 0.001% * 0.1720% (0.33 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.41, residual support = 151.0: O HA ASN 12 - HN ASN 12 2.81 +/- 0.06 99.981% * 99.2894% (0.40 5.41 151.01) = 100.000% kept HA GLN 49 - HN ASN 12 11.79 +/- 0.42 0.019% * 0.7106% (0.77 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 6.21, residual support = 53.2: QG1 VAL 82 - HN ASN 12 3.16 +/- 0.43 99.597% * 99.2603% (0.58 6.21 53.22) = 100.000% kept QD1 ILE 48 - HN ASN 12 9.30 +/- 0.25 0.182% * 0.0763% (0.14 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASN 12 10.56 +/- 0.98 0.099% * 0.1101% (0.20 0.02 0.02) = 0.000% QD1 ILE 79 - HN ASN 12 10.53 +/- 0.68 0.095% * 0.1101% (0.20 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASN 12 14.76 +/- 0.45 0.012% * 0.1233% (0.22 0.02 0.02) = 0.000% QD1 LEU 31 - HN ASN 12 14.95 +/- 0.30 0.011% * 0.1233% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASN 12 21.67 +/- 0.20 0.001% * 0.1101% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - HN ASN 12 21.88 +/- 0.18 0.001% * 0.0866% (0.16 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.296, support = 2.14, residual support = 7.91: HE1 HIS 80 - HN ASN 12 3.42 +/- 0.30 56.131% * 42.3298% (0.54 3.90 14.41) = 54.885% kept HN THR 14 - HN ASN 12 3.86 +/- 0.48 33.928% * 57.5442% (0.58 4.97 10.03) = 45.099% QE PHE 91 - HN ASN 12 4.82 +/- 0.71 9.907% * 0.0708% (0.18 0.02 2.51) = 0.016% HN THR 41 - HN ASN 12 11.79 +/- 0.59 0.033% * 0.0552% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 7 chemical-shift based assignments, quality = 0.148, support = 0.0108, residual support = 0.0108: QG1 VAL 39 - HN ASN 12 6.95 +/- 0.62 76.264% * 8.5617% (0.27 0.02 0.02) = 53.897% kept QG2 VAL 38 - HN ASN 12 8.91 +/- 0.57 18.465% * 27.4938% (0.88 0.02 0.02) = 41.905% QD1 LEU 7 - HN ASN 12 13.66 +/- 0.35 1.427% * 13.5021% (0.43 0.02 0.02) = 1.590% QD1 LEU 50 - HN ASN 12 13.48 +/- 0.76 1.608% * 7.7125% (0.25 0.02 0.02) = 1.024% QG1 VAL 97 - HN ASN 12 14.78 +/- 1.92 1.246% * 8.5617% (0.27 0.02 0.02) = 0.881% QG1 VAL 73 - HN ASN 12 14.51 +/- 0.49 0.987% * 8.5617% (0.27 0.02 0.02) = 0.697% QG1 VAL 114 - HN ASN 12 42.97 +/- 5.24 0.003% * 25.6066% (0.82 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 1.45 A, eliminated. Peak unassigned. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.858, support = 4.48, residual support = 32.8: QB ALA 13 - HN ASN 12 4.23 +/- 0.23 95.098% * 97.5352% (0.86 4.48 32.77) = 99.978% kept QG2 THR 10 - HN ASN 12 7.18 +/- 0.11 4.211% * 0.4501% (0.89 0.02 0.02) = 0.020% HG13 ILE 9 - HN ASN 12 11.20 +/- 0.19 0.288% * 0.1538% (0.30 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ASN 12 11.07 +/- 0.98 0.350% * 0.1124% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASN 12 15.97 +/- 0.62 0.037% * 0.4498% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN ASN 12 21.03 +/- 0.36 0.007% * 0.3097% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASN 12 26.79 +/- 0.40 0.002% * 0.4419% (0.87 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASN 12 21.16 +/- 0.48 0.006% * 0.1004% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ASN 12 27.30 +/- 0.48 0.001% * 0.4468% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 2.96, residual support = 53.2: HA VAL 82 - HN ASN 12 4.64 +/- 0.17 99.595% * 97.5772% (0.84 2.96 53.22) = 99.999% kept HA ASP- 55 - HN ASN 12 12.39 +/- 0.64 0.303% * 0.3950% (0.50 0.02 0.02) = 0.001% HA SER 95 - HN ASN 12 17.78 +/- 1.25 0.034% * 0.3671% (0.47 0.02 0.02) = 0.000% HB THR 62 - HN ASN 12 16.89 +/- 0.68 0.044% * 0.1076% (0.14 0.02 0.02) = 0.000% HB2 SER 27 - HN ASN 12 22.64 +/- 0.44 0.008% * 0.6052% (0.77 0.02 0.02) = 0.000% HA ASP- 75 - HN ASN 12 20.27 +/- 0.33 0.015% * 0.2380% (0.30 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASN 12 36.73 +/- 6.88 0.001% * 0.4231% (0.54 0.02 0.02) = 0.000% HA THR 111 - HN ASN 12 42.73 +/- 6.65 0.000% * 0.2868% (0.37 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 3.01, residual support = 11.4: O HA GLU- 94 - HN SER 95 3.23 +/- 0.50 99.946% * 96.3174% (0.57 3.01 11.35) = 100.000% kept HA GLU- 101 - HN SER 95 16.63 +/- 3.45 0.039% * 0.3052% (0.27 0.02 0.02) = 0.000% HB THR 62 - HN SER 95 18.00 +/- 3.15 0.012% * 0.5998% (0.53 0.02 0.02) = 0.000% HA LEU 35 - HN SER 95 22.11 +/- 1.44 0.002% * 0.7558% (0.67 0.02 0.02) = 0.000% HA LEU 71 - HN SER 95 28.19 +/- 2.91 0.000% * 0.9544% (0.85 0.02 0.02) = 0.000% HA MET 26 - HN SER 95 31.31 +/- 2.16 0.000% * 0.6398% (0.57 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 35.79 +/- 7.60 0.000% * 0.1526% (0.14 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 40.82 +/- 8.15 0.000% * 0.2750% (0.24 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 2.21, residual support = 6.13: HN MET 96 - HN SER 95 3.75 +/- 0.51 95.446% * 91.6832% (0.46 2.21 6.13) = 99.976% kept HN GLY 87 - HN SER 95 7.75 +/- 1.73 2.809% * 0.4388% (0.24 0.02 0.02) = 0.014% HN GLY 86 - HN SER 95 8.78 +/- 1.70 1.127% * 0.3936% (0.22 0.02 0.02) = 0.005% HN LYS+ 99 - HN SER 95 11.07 +/- 1.57 0.344% * 0.9573% (0.53 0.02 0.02) = 0.004% HN TYR 100 - HN SER 95 13.67 +/- 2.55 0.267% * 0.4388% (0.24 0.02 0.02) = 0.001% HN TYR 107 - HN SER 95 30.01 +/- 6.50 0.002% * 1.5748% (0.88 0.02 0.02) = 0.000% HN GLY 108 - HN SER 95 32.68 +/- 7.32 0.001% * 0.9573% (0.53 0.02 0.02) = 0.000% HN GLY 64 - HN SER 95 24.55 +/- 2.96 0.003% * 0.3936% (0.22 0.02 0.02) = 0.000% HN LEU 31 - HN SER 95 25.74 +/- 2.05 0.001% * 0.3514% (0.20 0.02 0.02) = 0.000% HN SER 113 - HN SER 95 44.88 +/- 8.61 0.000% * 1.4930% (0.83 0.02 0.02) = 0.000% HN ALA 116 - HN SER 95 53.21 +/- 9.49 0.000% * 1.3183% (0.74 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 95 20.10 +/- 2.39 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.44 A violated in 20 structures by 14.65 A, eliminated. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 1.88, residual support = 1.88: O QB SER 95 - HN SER 95 2.85 +/- 0.28 99.849% * 94.0508% (0.83 1.88 1.88) = 99.999% kept HB3 SER 45 - HN SER 95 10.49 +/- 1.93 0.135% * 0.5560% (0.46 0.02 0.02) = 0.001% HB THR 41 - HN SER 95 15.04 +/- 1.85 0.008% * 0.9997% (0.83 0.02 0.02) = 0.000% QB SER 103 - HN SER 95 19.28 +/- 3.85 0.005% * 0.5144% (0.43 0.02 0.02) = 0.000% HA VAL 39 - HN SER 95 18.54 +/- 1.46 0.002% * 0.9477% (0.79 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 95 24.43 +/- 2.79 0.000% * 0.3262% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 33.17 +/- 7.70 0.000% * 0.7674% (0.64 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 95 28.14 +/- 1.43 0.000% * 0.5983% (0.50 0.02 0.02) = 0.000% HA LEU 68 - HN SER 95 28.48 +/- 2.53 0.000% * 0.5560% (0.46 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 32.89 +/- 2.58 0.000% * 0.6836% (0.57 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.91, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.881, support = 3.01, residual support = 11.4: QB GLU- 94 - HN SER 95 3.11 +/- 0.78 99.622% * 97.5055% (0.88 3.01 11.35) = 99.999% kept QB GLU- 101 - HN SER 95 15.11 +/- 3.35 0.315% * 0.1615% (0.22 0.02 0.02) = 0.001% QB GLU- 89 - HN SER 95 12.72 +/- 1.03 0.060% * 0.0999% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN SER 95 23.98 +/- 2.03 0.001% * 0.5410% (0.74 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 95 28.29 +/- 2.31 0.000% * 0.5979% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN SER 95 30.62 +/- 3.07 0.000% * 0.6348% (0.86 0.02 0.02) = 0.000% HB2 LEU 71 - HN SER 95 27.42 +/- 2.49 0.001% * 0.1442% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 95 30.92 +/- 1.08 0.000% * 0.3152% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.451, support = 0.0149, residual support = 0.0149: HB VAL 43 - HN SER 95 16.81 +/- 2.27 64.644% * 19.8193% (0.60 0.02 0.02) = 74.615% kept HB2 LEU 28 - HN SER 95 24.37 +/- 2.55 7.000% * 26.6346% (0.81 0.02 0.02) = 10.859% HB VAL 38 - HN SER 95 22.50 +/- 1.29 11.998% * 7.1945% (0.22 0.02 0.02) = 5.027% HG3 GLN 56 - HN SER 95 28.46 +/- 2.19 2.945% * 28.2816% (0.86 0.02 0.02) = 4.851% HB2 LEU 31 - HN SER 95 25.74 +/- 2.25 4.967% * 7.1945% (0.22 0.02 0.02) = 2.081% HB2 LYS+ 34 - HN SER 95 25.67 +/- 1.54 5.158% * 4.4519% (0.14 0.02 0.02) = 1.337% HB2 GLN 56 - HN SER 95 27.95 +/- 2.50 3.289% * 6.4237% (0.20 0.02 0.02) = 1.230% Distance limit 5.50 A violated in 20 structures by 11.31 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.27, residual support = 9.29: HB2 ASP- 93 - HN SER 95 4.35 +/- 0.80 99.588% * 98.5823% (0.60 3.27 9.29) = 99.996% kept HB2 ASP- 44 - HN SER 95 12.73 +/- 2.15 0.407% * 0.8758% (0.88 0.02 0.02) = 0.004% HB3 PHE 51 - HN SER 95 25.51 +/- 1.93 0.004% * 0.2709% (0.27 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 95 35.55 +/- 1.92 0.001% * 0.2709% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 6 chemical-shift based assignments, quality = 0.984, support = 6.05, residual support = 92.8: QG1 VAL 39 - HN VAL 39 2.46 +/- 0.32 74.686% * 98.9426% (0.98 6.06 92.82) = 99.953% kept QG2 VAL 38 - HN VAL 39 3.01 +/- 0.25 24.800% * 0.1346% (0.41 0.02 49.42) = 0.045% QD1 LEU 37 - HN VAL 39 6.09 +/- 0.36 0.508% * 0.2119% (0.64 0.02 20.27) = 0.001% QG1 VAL 97 - HN VAL 39 14.82 +/- 2.93 0.004% * 0.3268% (0.98 0.02 0.02) = 0.000% QG1 VAL 73 - HN VAL 39 13.40 +/- 0.54 0.003% * 0.3268% (0.98 0.02 0.02) = 0.000% QG1 VAL 114 - HN VAL 39 43.08 +/- 4.73 0.000% * 0.0574% (0.17 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.911, support = 6.75, residual support = 92.8: O HB VAL 39 - HN VAL 39 2.44 +/- 0.27 99.960% * 98.3962% (0.91 6.75 92.82) = 100.000% kept HB3 LYS+ 33 - HN VAL 39 9.69 +/- 0.28 0.029% * 0.1787% (0.56 0.02 0.02) = 0.000% QB GLU- 101 - HN VAL 39 17.13 +/- 3.62 0.004% * 0.3157% (0.99 0.02 0.02) = 0.000% QB GLU- 98 - HN VAL 39 15.99 +/- 2.39 0.002% * 0.2528% (0.79 0.02 0.02) = 0.000% QB GLU- 89 - HN VAL 39 16.82 +/- 0.69 0.001% * 0.3047% (0.95 0.02 0.02) = 0.000% QB GLU- 60 - HN VAL 39 15.89 +/- 0.48 0.002% * 0.1415% (0.44 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 39 17.93 +/- 1.59 0.001% * 0.0787% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 21.75 +/- 0.30 0.000% * 0.1537% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 21.66 +/- 0.32 0.000% * 0.1077% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 21.23 +/- 0.55 0.000% * 0.0703% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.968, support = 9.4, residual support = 49.4: HN VAL 38 - HN VAL 39 2.17 +/- 0.04 97.218% * 99.4712% (0.97 9.40 49.42) = 99.994% kept HN THR 41 - HN VAL 39 4.00 +/- 0.30 2.756% * 0.2042% (0.93 0.02 31.73) = 0.006% QE PHE 16 - HN VAL 39 9.31 +/- 1.21 0.020% * 0.1136% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HN VAL 39 11.85 +/- 0.64 0.004% * 0.1222% (0.56 0.02 0.02) = 0.000% HN THR 14 - HN VAL 39 12.80 +/- 0.83 0.003% * 0.0888% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 8.08, residual support = 68.9: T HN GLY 40 - HN VAL 39 2.22 +/- 0.10 100.000% * 99.6677% (0.93 8.08 68.88) = 100.000% kept HN VAL 97 - HN VAL 39 18.65 +/- 2.29 0.000% * 0.0805% (0.30 0.02 0.02) = 0.000% HN LYS+ 118 - HN VAL 39 62.73 +/- 6.40 0.000% * 0.2518% (0.95 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.79, support = 5.98, residual support = 92.7: O HA VAL 39 - HN VAL 39 2.91 +/- 0.01 74.156% * 97.3230% (0.79 5.99 92.82) = 99.916% kept O HA VAL 38 - HN VAL 39 3.51 +/- 0.02 23.793% * 0.2299% (0.56 0.02 49.42) = 0.076% HB THR 41 - HN VAL 39 5.58 +/- 0.65 1.716% * 0.2949% (0.72 0.02 31.73) = 0.007% HA LYS+ 33 - HN VAL 39 7.33 +/- 0.22 0.293% * 0.2627% (0.64 0.02 0.02) = 0.001% HB3 SER 45 - HN VAL 39 10.41 +/- 0.73 0.038% * 0.4061% (0.99 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 39 17.34 +/- 0.21 0.002% * 0.4061% (0.99 0.02 0.02) = 0.000% QB SER 95 - HN VAL 39 17.90 +/- 1.80 0.002% * 0.2949% (0.72 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 39 21.19 +/- 0.78 0.001% * 0.3981% (0.97 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 39 33.83 +/- 5.43 0.000% * 0.3842% (0.93 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.953, support = 6.89, residual support = 49.4: HB VAL 38 - HN VAL 39 3.40 +/- 0.05 99.601% * 98.9698% (0.95 6.89 49.42) = 99.999% kept HB VAL 43 - HN VAL 39 9.08 +/- 0.54 0.303% * 0.1685% (0.56 0.02 0.02) = 0.001% HB2 LEU 31 - HN VAL 39 11.81 +/- 0.35 0.057% * 0.2873% (0.95 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 39 14.19 +/- 0.74 0.020% * 0.1335% (0.44 0.02 0.02) = 0.000% QG MET 96 - HN VAL 39 17.27 +/- 2.97 0.010% * 0.0828% (0.27 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 39 18.25 +/- 3.55 0.007% * 0.0663% (0.22 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 39 23.55 +/- 0.38 0.001% * 0.2918% (0.97 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 0.0181, residual support = 3.15: HB2 MET 46 - HN VAL 39 6.62 +/- 0.23 89.372% * 7.4877% (0.27 0.02 3.48) = 90.567% kept HB3 LYS+ 33 - HN VAL 39 9.69 +/- 0.28 9.206% * 4.1552% (0.15 0.02 0.02) = 5.177% HB3 GLU- 19 - HN VAL 39 14.63 +/- 0.49 0.791% * 26.6922% (0.98 0.02 0.02) = 2.859% HB2 LEU 71 - HN VAL 39 17.89 +/- 0.30 0.231% * 24.8600% (0.91 0.02 0.02) = 0.778% QB GLU- 94 - HN VAL 39 17.93 +/- 1.59 0.271% * 11.0715% (0.41 0.02 0.02) = 0.406% HB3 GLN 56 - HN VAL 39 22.72 +/- 0.38 0.055% * 17.4215% (0.64 0.02 0.02) = 0.130% HB2 LYS+ 66 - HN VAL 39 21.66 +/- 0.32 0.073% * 8.3120% (0.30 0.02 0.02) = 0.082% Distance limit 5.50 A violated in 20 structures by 1.12 A, eliminated. Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 5.71, residual support = 20.2: HB2 LEU 37 - HN VAL 39 5.36 +/- 0.26 53.212% * 97.9596% (0.98 5.71 20.27) = 99.897% kept HG LEU 37 - HN VAL 39 5.69 +/- 0.78 43.212% * 0.1061% (0.30 0.02 20.27) = 0.088% HD2 LYS+ 34 - HN VAL 39 9.73 +/- 0.52 1.508% * 0.3173% (0.91 0.02 0.02) = 0.009% HD2 LYS+ 33 - HN VAL 39 10.38 +/- 0.61 1.009% * 0.1290% (0.37 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 39 10.76 +/- 0.29 0.752% * 0.1175% (0.34 0.02 0.02) = 0.002% QB ARG+ 78 - HN VAL 39 14.38 +/- 0.39 0.132% * 0.2361% (0.68 0.02 0.02) = 0.001% QD1 LEU 71 - HN VAL 39 15.20 +/- 1.54 0.116% * 0.2085% (0.60 0.02 0.02) = 0.000% HB3 LEU 71 - HN VAL 39 17.93 +/- 0.36 0.035% * 0.3083% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 39 19.55 +/- 0.59 0.021% * 0.2422% (0.70 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 39 32.68 +/- 5.14 0.002% * 0.2224% (0.64 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 39 58.85 +/- 5.97 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 39 62.59 +/- 6.02 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 12 structures by 0.17 A, kept and volume modified. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.299, support = 0.0147, residual support = 0.0147: QB ALA 81 - HN VAL 39 5.05 +/- 0.30 82.766% * 14.0374% (0.41 0.02 0.02) = 73.660% kept QG2 THR 11 - HN VAL 39 7.07 +/- 0.53 12.089% * 24.7944% (0.72 0.02 0.02) = 19.004% HG3 LYS+ 32 - HN VAL 39 9.81 +/- 0.87 1.817% * 31.5198% (0.91 0.02 0.02) = 3.631% HG3 LYS+ 20 - HN VAL 39 9.26 +/- 0.62 2.437% * 20.7100% (0.60 0.02 0.02) = 3.200% QG2 THR 10 - HN VAL 39 10.76 +/- 0.29 0.890% * 8.9384% (0.26 0.02 0.02) = 0.504% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.444, support = 3.58, residual support = 11.9: T HN LEU 37 - HN VAL 39 3.98 +/- 0.09 65.772% * 42.2137% (0.75 6.09 20.27) = 58.796% kept HN GLU- 36 - HN VAL 39 4.45 +/- 0.12 33.776% * 57.6054% (0.86 7.33 23.21) = 41.203% HN SER 45 - HN VAL 39 9.15 +/- 0.17 0.451% * 0.1809% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.23, residual support = 68.9: HA2 GLY 40 - HN VAL 39 4.82 +/- 0.08 99.984% * 99.9095% (0.82 5.23 68.88) = 100.000% kept HA2 GLY 53 - HN VAL 39 20.68 +/- 0.48 0.016% * 0.0905% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 5.73, residual support = 30.0: HB3 LEU 35 - HN VAL 39 5.18 +/- 0.14 95.961% * 88.3924% (0.15 5.73 30.00) = 99.933% kept QG2 THR 10 - HN VAL 39 10.76 +/- 0.29 1.229% * 1.8907% (0.93 0.02 0.02) = 0.027% HB2 LYS+ 20 - HN VAL 39 10.30 +/- 0.43 1.649% * 0.8963% (0.44 0.02 0.02) = 0.017% HB3 LEU 7 - HN VAL 39 13.20 +/- 0.57 0.377% * 1.9294% (0.95 0.02 0.02) = 0.009% HG3 ARG+ 47 - HN VAL 39 13.21 +/- 0.40 0.355% * 1.6009% (0.79 0.02 0.02) = 0.007% HG LEU 28 - HN VAL 39 13.91 +/- 0.90 0.285% * 1.7342% (0.86 0.02 0.02) = 0.006% HB3 LEU 28 - HN VAL 39 15.43 +/- 0.49 0.141% * 0.8963% (0.44 0.02 0.02) = 0.001% QG LYS+ 109 - HN VAL 39 33.16 +/- 5.34 0.003% * 1.6009% (0.79 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 39 60.30 +/- 6.40 0.000% * 0.7503% (0.37 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 39 63.33 +/- 5.98 0.000% * 0.3085% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 4.47, residual support = 30.0: QD2 LEU 35 - HN VAL 39 5.09 +/- 0.15 85.047% * 99.0389% (0.98 4.47 30.00) = 99.934% kept QG2 ILE 48 - HN VAL 39 7.33 +/- 1.13 12.211% * 0.4310% (0.95 0.02 0.02) = 0.062% QD1 LEU 61 - HN VAL 39 12.29 +/- 1.57 0.612% * 0.2350% (0.52 0.02 0.02) = 0.002% QD1 ILE 79 - HN VAL 39 9.62 +/- 0.54 1.948% * 0.0689% (0.15 0.02 0.02) = 0.002% QD1 LEU 57 - HN VAL 39 16.03 +/- 0.81 0.094% * 0.0689% (0.15 0.02 0.02) = 0.000% QG1 VAL 4 - HN VAL 39 17.57 +/- 0.45 0.051% * 0.0884% (0.20 0.02 0.02) = 0.000% QG2 VAL 4 - HN VAL 39 18.51 +/- 0.36 0.037% * 0.0689% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.752, support = 3.31, residual support = 9.83: O HA THR 85 - HN THR 85 2.90 +/- 0.04 69.089% * 97.2390% (0.75 3.32 9.84) = 99.946% kept O HA VAL 84 - HN THR 85 3.34 +/- 0.19 30.748% * 0.1161% (0.15 0.02 14.52) = 0.053% HA LYS+ 92 - HN THR 85 9.74 +/- 1.39 0.071% * 0.2001% (0.26 0.02 0.02) = 0.000% HA GLU- 89 - HN THR 85 11.13 +/- 0.59 0.024% * 0.2412% (0.31 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 85 11.57 +/- 1.97 0.032% * 0.1463% (0.19 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 11.85 +/- 1.77 0.021% * 0.2001% (0.26 0.02 0.02) = 0.000% HA LEU 37 - HN THR 85 13.43 +/- 0.54 0.007% * 0.2412% (0.31 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 13.49 +/- 0.68 0.007% * 0.2001% (0.26 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 25.69 +/- 0.17 0.000% * 0.5261% (0.67 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 34.07 +/- 0.25 0.000% * 0.5088% (0.65 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 35.08 +/- 0.89 0.000% * 0.2001% (0.26 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 60.17 +/- 7.40 0.000% * 0.1810% (0.23 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.71, residual support = 9.84: QG2 THR 85 - HN THR 85 3.08 +/- 0.61 99.972% * 99.2765% (0.67 4.71 9.84) = 100.000% kept QG2 THR 10 - HN THR 85 14.07 +/- 0.16 0.017% * 0.2956% (0.47 0.02 0.02) = 0.000% HB3 LEU 61 - HN THR 85 15.94 +/- 0.56 0.008% * 0.3232% (0.52 0.02 0.02) = 0.000% HG LEU 31 - HN THR 85 18.47 +/- 0.32 0.003% * 0.1047% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.04, residual support = 12.6: HA ASP- 83 - HN THR 85 3.47 +/- 0.19 99.973% * 98.5250% (0.73 3.04 12.59) = 100.000% kept HA ILE 79 - HN THR 85 16.21 +/- 0.14 0.010% * 0.5381% (0.60 0.02 0.02) = 0.000% HA THR 10 - HN THR 85 15.01 +/- 0.39 0.016% * 0.3013% (0.34 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 85 24.10 +/- 0.47 0.001% * 0.6357% (0.71 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 959 (0.84, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.443, support = 2.9, residual support = 8.58: QG2 VAL 84 - HN THR 85 3.37 +/- 0.73 59.177% * 48.2432% (0.75 4.91 14.52) = 59.088% kept QG1 VAL 84 - HN THR 85 3.61 +/- 0.61 39.101% * 50.5458% (0.67 5.72 14.52) = 40.905% QG2 VAL 39 - HN THR 85 6.22 +/- 0.40 1.619% * 0.1865% (0.71 0.02 0.02) = 0.006% QG2 ILE 9 - HN THR 85 11.33 +/- 0.36 0.039% * 0.1820% (0.69 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 85 13.17 +/- 0.45 0.015% * 0.1954% (0.75 0.02 0.02) = 0.000% QD2 LEU 37 - HN THR 85 12.97 +/- 1.03 0.020% * 0.0960% (0.37 0.02 0.02) = 0.000% QD1 ILE 9 - HN THR 85 13.82 +/- 0.55 0.012% * 0.1647% (0.63 0.02 0.02) = 0.000% QD2 LEU 61 - HN THR 85 13.45 +/- 0.93 0.012% * 0.0492% (0.19 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 85 17.60 +/- 0.45 0.002% * 0.1116% (0.43 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 85 17.20 +/- 0.33 0.003% * 0.0439% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HN THR 85 22.22 +/- 0.93 0.001% * 0.1820% (0.69 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.396, support = 4.21, residual support = 25.2: T HN GLY 86 - HN THR 85 2.42 +/- 0.18 94.695% * 96.8101% (0.40 4.21 25.25) = 99.975% kept HN GLY 87 - HN THR 85 4.04 +/- 0.41 5.164% * 0.4257% (0.37 0.02 3.15) = 0.024% HN ASP- 93 - HN THR 85 9.16 +/- 1.64 0.074% * 0.4602% (0.40 0.02 0.02) = 0.000% HN MET 96 - HN THR 85 9.51 +/- 1.45 0.051% * 0.2181% (0.19 0.02 0.02) = 0.000% HN LYS+ 99 - HN THR 85 11.62 +/- 1.95 0.014% * 0.1731% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HN THR 85 18.71 +/- 0.47 0.001% * 0.4952% (0.43 0.02 0.02) = 0.000% T HN GLY 64 - HN THR 85 19.23 +/- 0.75 0.000% * 0.4602% (0.40 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 31.74 +/- 5.58 0.000% * 0.1731% (0.15 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 50.92 +/- 6.97 0.000% * 0.7844% (0.67 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 4.52, residual support = 14.5: HB VAL 84 - HN THR 85 4.27 +/- 0.41 94.001% * 98.6988% (0.75 4.52 14.52) = 99.995% kept HG2 MET 46 - HN THR 85 6.95 +/- 0.46 5.892% * 0.0766% (0.13 0.02 0.02) = 0.005% HB2 GLN 49 - HN THR 85 13.61 +/- 0.41 0.097% * 0.4223% (0.73 0.02 0.02) = 0.000% HB3 TYR 22 - HN THR 85 22.18 +/- 0.24 0.005% * 0.4367% (0.75 0.02 0.02) = 0.000% HG2 GLU- 19 - HN THR 85 22.75 +/- 0.56 0.005% * 0.3655% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 1.6, residual support = 25.2: QA GLY 86 - HN THR 85 4.21 +/- 0.14 81.927% * 95.0652% (0.65 1.60 25.25) = 99.921% kept QA GLY 87 - HN THR 85 5.59 +/- 0.50 17.503% * 0.3415% (0.19 0.02 3.15) = 0.077% HA GLU- 36 - HN THR 85 10.05 +/- 0.32 0.458% * 0.3808% (0.21 0.02 0.02) = 0.002% HA VAL 38 - HN THR 85 14.49 +/- 0.56 0.051% * 0.2710% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN THR 85 14.39 +/- 0.47 0.053% * 0.2113% (0.12 0.02 0.02) = 0.000% HB3 SER 27 - HN THR 85 22.05 +/- 0.48 0.004% * 0.9944% (0.55 0.02 0.02) = 0.000% HD3 PRO 23 - HN THR 85 23.63 +/- 0.40 0.003% * 1.3694% (0.75 0.02 0.02) = 0.000% HA2 GLY 76 - HN THR 85 26.71 +/- 0.16 0.001% * 1.3664% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.12, residual support = 12.6: HB2 ASP- 83 - HN THR 85 3.68 +/- 0.80 99.907% * 99.7554% (0.55 3.12 12.59) = 100.000% kept HB3 TYR 100 - HN THR 85 13.38 +/- 2.50 0.093% * 0.2446% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 3.16, residual support = 12.6: HB3 ASP- 83 - HN THR 85 4.13 +/- 0.63 99.994% * 98.9771% (0.43 3.16 12.59) = 100.000% kept HG3 MET 26 - HN THR 85 21.96 +/- 0.62 0.006% * 1.0229% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 14 chemical-shift based assignments, quality = 0.896, support = 9.0, residual support = 222.7: O HB2 LEU 37 - HN LEU 37 2.13 +/- 0.08 88.022% * 98.6039% (0.90 9.01 222.70) = 99.987% kept HG LEU 37 - HN LEU 37 3.16 +/- 0.44 11.729% * 0.0933% (0.38 0.02 222.70) = 0.013% HD2 LYS+ 34 - HN LEU 37 6.46 +/- 0.41 0.133% * 0.1895% (0.78 0.02 0.38) = 0.000% HD2 LYS+ 33 - HN LEU 37 6.71 +/- 0.60 0.111% * 0.1104% (0.45 0.02 0.33) = 0.000% QD1 LEU 71 - HN LEU 37 13.57 +/- 1.55 0.002% * 0.1104% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 37 12.57 +/- 0.33 0.002% * 0.0792% (0.32 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 16.48 +/- 0.44 0.000% * 0.1817% (0.74 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 15.70 +/- 0.43 0.001% * 0.1285% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 19.58 +/- 0.57 0.000% * 0.1637% (0.67 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 18.61 +/- 0.51 0.000% * 0.0350% (0.14 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 20.81 +/- 0.76 0.000% * 0.0449% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 37 33.94 +/- 6.17 0.000% * 0.1194% (0.49 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 60.02 +/- 6.71 0.000% * 0.0700% (0.29 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 63.78 +/- 6.87 0.000% * 0.0700% (0.29 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.17, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.575, support = 5.36, residual support = 39.2: HB2 GLU- 36 - HN LEU 37 3.47 +/- 0.30 19.858% * 86.9263% (0.88 8.20 59.96) = 65.408% kept HG3 GLU- 36 - HN LEU 37 2.53 +/- 0.44 80.101% * 11.3967% (0.14 6.59 59.96) = 34.592% HB ILE 48 - HN LEU 37 10.25 +/- 0.37 0.024% * 0.1713% (0.71 0.02 0.02) = 0.000% HB2 MET 26 - HN LEU 37 13.12 +/- 0.27 0.005% * 0.1540% (0.64 0.02 0.02) = 0.000% HG LEU 68 - HN LEU 37 13.69 +/- 0.44 0.004% * 0.1540% (0.64 0.02 0.02) = 0.000% HB2 LEU 68 - HN LEU 37 14.92 +/- 0.44 0.002% * 0.1795% (0.74 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 37 17.41 +/- 3.08 0.002% * 0.2120% (0.88 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 37 18.90 +/- 4.01 0.002% * 0.2010% (0.83 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 37 16.61 +/- 0.77 0.001% * 0.1795% (0.74 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 37 17.91 +/- 0.62 0.001% * 0.1540% (0.64 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 37 21.45 +/- 1.37 0.000% * 0.1359% (0.56 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 37 21.39 +/- 0.78 0.000% * 0.1359% (0.56 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 7.73, residual support = 222.7: O HB3 LEU 37 - HN LEU 37 3.42 +/- 0.07 90.973% * 98.5578% (0.90 7.73 222.70) = 99.990% kept HD3 LYS+ 34 - HN LEU 37 5.23 +/- 0.15 7.211% * 0.0991% (0.35 0.02 0.38) = 0.008% HG2 LYS+ 34 - HN LEU 37 6.81 +/- 0.54 1.701% * 0.0815% (0.29 0.02 0.38) = 0.002% QG2 THR 10 - HN LEU 37 12.57 +/- 0.33 0.038% * 0.1878% (0.66 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 37 16.13 +/- 0.33 0.008% * 0.1918% (0.67 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 37 12.79 +/- 0.43 0.035% * 0.0463% (0.16 0.02 0.02) = 0.000% HB VAL 73 - HN LEU 37 16.25 +/- 0.55 0.008% * 0.1495% (0.53 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 37 14.50 +/- 0.42 0.016% * 0.0523% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 37 18.80 +/- 0.55 0.003% * 0.2018% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 19.58 +/- 0.57 0.003% * 0.2385% (0.84 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 37 21.55 +/- 0.82 0.002% * 0.0815% (0.29 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 19.63 +/- 0.50 0.003% * 0.0463% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 50.20 +/- 6.65 0.000% * 0.0659% (0.23 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.857, support = 7.78, residual support = 59.9: HB3 GLU- 36 - HN LEU 37 3.91 +/- 0.10 88.101% * 98.9610% (0.86 7.78 59.96) = 99.965% kept HB2 LYS+ 33 - HN LEU 37 5.72 +/- 0.37 9.601% * 0.2754% (0.93 0.02 0.33) = 0.030% HB2 MET 46 - HN LEU 37 7.30 +/- 0.26 2.152% * 0.1782% (0.60 0.02 0.02) = 0.004% HG3 PRO 23 - HN LEU 37 13.95 +/- 0.36 0.044% * 0.2543% (0.86 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 37 12.77 +/- 0.43 0.074% * 0.0766% (0.26 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 37 15.59 +/- 0.44 0.022% * 0.0545% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 37 19.55 +/- 0.52 0.006% * 0.2000% (0.67 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 10.0, residual support = 102.8: HN VAL 38 - HN LEU 37 2.75 +/- 0.02 98.826% * 99.5038% (0.92 10.00 102.78) = 99.998% kept HN THR 41 - HN LEU 37 5.88 +/- 0.47 1.154% * 0.1853% (0.86 0.02 0.02) = 0.002% QE PHE 16 - HN LEU 37 12.32 +/- 1.19 0.014% * 0.1137% (0.53 0.02 0.02) = 0.000% HD22 ASN 12 - HN LEU 37 14.96 +/- 0.68 0.004% * 0.1218% (0.56 0.02 0.02) = 0.000% HN THR 14 - HN LEU 37 16.46 +/- 0.81 0.002% * 0.0754% (0.35 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 8.48, residual support = 222.7: O HA LEU 37 - HN LEU 37 2.74 +/- 0.01 99.987% * 98.6405% (0.90 8.48 222.70) = 100.000% kept HA VAL 84 - HN LEU 37 14.93 +/- 0.40 0.004% * 0.2362% (0.91 0.02 0.02) = 0.000% HB THR 14 - HN LEU 37 15.18 +/- 0.73 0.004% * 0.2388% (0.92 0.02 0.02) = 0.000% HA GLU- 98 - HN LEU 37 19.43 +/- 3.11 0.001% * 0.2404% (0.93 0.02 0.02) = 0.000% HA THR 85 - HN LEU 37 15.73 +/- 0.58 0.003% * 0.0670% (0.26 0.02 0.02) = 0.000% HA GLU- 89 - HN LEU 37 21.92 +/- 0.55 0.000% * 0.2325% (0.90 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 20.52 +/- 0.67 0.001% * 0.0372% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 64.51 +/- 7.45 0.000% * 0.2404% (0.93 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 56.30 +/- 7.27 0.000% * 0.0670% (0.26 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 974 (0.92, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 7.75, residual support = 222.5: QD1 LEU 37 - HN LEU 37 3.84 +/- 0.27 74.074% * 99.0143% (0.81 7.76 222.70) = 99.928% kept QG1 VAL 39 - HN LEU 37 5.01 +/- 0.42 16.662% * 0.2783% (0.88 0.02 20.27) = 0.063% QG2 VAL 38 - HN LEU 37 5.46 +/- 0.16 9.162% * 0.0655% (0.21 0.02 102.78) = 0.008% QG1 VAL 73 - HN LEU 37 12.57 +/- 0.55 0.065% * 0.2783% (0.88 0.02 0.02) = 0.000% QG1 VAL 97 - HN LEU 37 16.04 +/- 3.38 0.032% * 0.2783% (0.88 0.02 0.02) = 0.000% HG LEU 57 - HN LEU 37 20.09 +/- 0.58 0.004% * 0.0398% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LEU 37 22.64 +/- 0.48 0.002% * 0.0454% (0.14 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 6.09, residual support = 20.3: T HN VAL 39 - HN LEU 37 3.98 +/- 0.09 99.683% * 98.7695% (0.92 6.09 20.27) = 99.999% kept HN ASP- 83 - HN LEU 37 11.20 +/- 0.43 0.209% * 0.1227% (0.35 0.02 0.02) = 0.000% HN LEU 28 - HN LEU 37 13.22 +/- 0.23 0.075% * 0.3156% (0.90 0.02 0.02) = 0.000% HN MET 102 - HN LEU 37 20.93 +/- 4.31 0.012% * 0.1983% (0.56 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 37 19.76 +/- 3.87 0.014% * 0.1227% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HN LEU 37 22.30 +/- 0.61 0.003% * 0.2837% (0.81 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 37 22.12 +/- 0.43 0.003% * 0.0647% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 37 46.15 +/- 7.13 0.000% * 0.1227% (0.35 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 8.45, residual support = 60.0: O HA GLU- 36 - HN LEU 37 3.63 +/- 0.01 99.713% * 98.4377% (0.53 8.45 59.96) = 99.999% kept HD3 PRO 23 - HN LEU 37 12.55 +/- 0.41 0.059% * 0.3572% (0.81 0.02 0.02) = 0.000% QA GLY 86 - HN LEU 37 13.77 +/- 1.09 0.038% * 0.4117% (0.93 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 37 12.69 +/- 0.37 0.056% * 0.1693% (0.38 0.02 0.02) = 0.000% HA LEU 28 - HN LEU 37 11.16 +/- 0.28 0.119% * 0.0635% (0.14 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 37 16.54 +/- 0.52 0.011% * 0.2166% (0.49 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 37 21.18 +/- 0.43 0.003% * 0.3439% (0.78 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 7.09, residual support = 60.0: HG2 GLU- 36 - HN LEU 37 1.95 +/- 0.21 99.999% * 99.3215% (0.74 7.09 59.96) = 100.000% kept QB ASN 88 - HN LEU 37 15.24 +/- 0.79 0.001% * 0.3138% (0.83 0.02 0.02) = 0.000% HB2 ASP- 6 - HN LEU 37 17.70 +/- 0.38 0.000% * 0.3035% (0.81 0.02 0.02) = 0.000% HB2 TYR 5 - HN LEU 37 15.77 +/- 0.38 0.000% * 0.0613% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.551, support = 0.0128, residual support = 0.0128: HA VAL 82 - HN LEU 37 10.27 +/- 0.42 34.312% * 18.2104% (0.86 0.02 0.02) = 64.244% kept HA ASN 29 - HN LEU 37 9.49 +/- 0.35 54.447% * 4.3919% (0.21 0.02 0.02) = 24.586% HB2 SER 27 - HN LEU 37 13.16 +/- 0.52 7.873% * 8.8443% (0.42 0.02 0.02) = 7.159% HA ASP- 75 - HN LEU 37 18.93 +/- 0.55 0.881% * 15.0760% (0.71 0.02 0.02) = 1.365% HA ASP- 55 - HN LEU 37 21.31 +/- 0.49 0.430% * 18.6610% (0.88 0.02 0.02) = 0.824% HA SER 95 - HN LEU 37 21.86 +/- 1.99 0.437% * 18.2104% (0.86 0.02 0.02) = 0.818% HA LYS+ 69 - HN LEU 37 19.55 +/- 0.24 0.716% * 6.7291% (0.32 0.02 0.02) = 0.495% HA LYS+ 66 - HN LEU 37 18.89 +/- 0.37 0.873% * 5.4849% (0.26 0.02 0.02) = 0.492% HA LYS+ 109 - HN LEU 37 38.10 +/- 6.67 0.032% * 4.3919% (0.21 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 10 - HN LEU 37 12.57 +/- 0.33 30.324% * 24.6556% (0.90 0.02 0.02) = 46.691% HG LEU 28 - HN LEU 37 12.12 +/- 1.04 39.663% * 16.3740% (0.60 0.02 0.02) = 40.557% HB3 LEU 7 - HN LEU 37 13.43 +/- 0.72 21.259% * 5.6352% (0.21 0.02 0.02) = 7.481% QB ALA 65 - HN LEU 37 15.91 +/- 0.29 7.471% * 7.8123% (0.29 0.02 0.02) = 3.645% HB2 ARG+ 74 - HN LEU 37 21.32 +/- 0.52 1.280% * 20.2677% (0.74 0.02 0.02) = 1.620% QG LYS+ 119 - HN LEU 37 61.48 +/- 7.18 0.003% * 25.2551% (0.93 0.02 0.02) = 0.005% Peak unassigned. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 5 chemical-shift based assignments, quality = 0.294, support = 0.0169, residual support = 0.0169: HB THR 10 - HN THR 2 27.17 +/- 0.81 69.986% * 29.0843% (0.35 0.02 0.02) = 84.749% kept HA THR 41 - HN THR 2 33.55 +/- 1.18 20.064% * 8.9968% (0.11 0.02 0.02) = 7.516% HA TYR 100 - HN THR 2 42.75 +/- 4.80 6.045% * 15.8558% (0.19 0.02 0.02) = 3.991% HA ASP- 105 - HN THR 2 47.70 +/- 6.40 3.337% * 23.0316% (0.27 0.02 0.02) = 3.200% HA ASP- 112 - HN THR 2 65.48 +/- 8.54 0.568% * 23.0316% (0.27 0.02 0.02) = 0.544% Distance limit 4.50 A violated in 20 structures by 22.68 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 0.0199, residual support = 0.0199: HA1 GLY 25 - HN THR 2 10.44 +/- 0.49 98.880% * 19.5842% (0.42 0.02 0.02) = 99.474% kept HA LYS+ 34 - HN THR 2 22.69 +/- 0.64 1.018% * 8.7997% (0.19 0.02 0.02) = 0.460% HB2 SER 45 - HN THR 2 35.29 +/- 0.64 0.068% * 10.7004% (0.23 0.02 0.02) = 0.037% HA THR 106 - HN THR 2 49.54 +/- 7.26 0.016% * 28.2583% (0.61 0.02 0.02) = 0.024% HB THR 106 - HN THR 2 48.91 +/- 7.12 0.017% * 4.3990% (0.09 0.02 0.02) = 0.004% HA LYS+ 120 - HN THR 2 89.42 +/- 8.68 0.000% * 28.2583% (0.61 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 20 structures by 5.46 A, eliminated. Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.611, support = 2.96, residual support = 12.3: QG2 THR 2 - HN THR 2 3.38 +/- 0.55 99.950% * 96.6175% (0.61 2.96 12.30) = 100.000% kept HB3 LEU 68 - HN THR 2 13.25 +/- 0.45 0.036% * 0.6195% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 2 18.58 +/- 0.66 0.005% * 0.6419% (0.60 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 2 22.76 +/- 1.05 0.001% * 0.6195% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 2 21.10 +/- 0.69 0.002% * 0.2936% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 2 20.57 +/- 0.67 0.003% * 0.2207% (0.21 0.02 0.02) = 0.000% QG2 THR 14 - HN THR 2 26.37 +/- 1.57 0.001% * 0.6491% (0.61 0.02 0.02) = 0.000% QG2 THR 11 - HN THR 2 25.70 +/- 0.88 0.001% * 0.2234% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 2 23.67 +/- 0.67 0.001% * 0.1147% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 1.83, residual support = 12.3: O HB THR 2 - HN THR 2 2.31 +/- 0.31 78.483% * 93.7978% (0.61 1.83 12.30) = 99.829% kept O HA THR 2 - HN THR 2 2.89 +/- 0.04 21.126% * 0.5851% (0.35 0.02 12.30) = 0.168% HA GLU- 3 - HN THR 2 5.63 +/- 0.26 0.391% * 0.6685% (0.40 0.02 19.73) = 0.004% HA1 GLY 76 - HN THR 2 16.39 +/- 0.83 0.001% * 0.5437% (0.32 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 36.67 +/- 0.62 0.000% * 0.9268% (0.55 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 42.14 +/- 4.65 0.000% * 1.0243% (0.61 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 41.14 +/- 1.42 0.000% * 1.0243% (0.61 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 38.32 +/- 0.64 0.000% * 0.2873% (0.17 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 43.61 +/- 4.96 0.000% * 0.3525% (0.21 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 77.59 +/- 8.61 0.000% * 0.7898% (0.47 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.05, 8.11, 116.10 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 31 - HN THR 2 17.81 +/- 0.61 43.941% * 8.7580% (0.32 0.02 0.02) = 47.449% HB ILE 79 - HN THR 2 20.00 +/- 0.72 21.935% * 6.2475% (0.23 0.02 0.02) = 16.897% QB MET 18 - HN THR 2 22.36 +/- 0.68 11.275% * 8.7580% (0.32 0.02 0.02) = 12.175% HG3 GLN 49 - HN THR 2 26.73 +/- 0.99 3.870% * 15.3664% (0.57 0.02 0.02) = 7.332% HB2 GLN 56 - HN THR 2 25.36 +/- 1.53 5.487% * 9.4243% (0.35 0.02 0.02) = 6.376% HB VAL 38 - HN THR 2 25.04 +/- 0.67 5.788% * 8.7580% (0.32 0.02 0.02) = 6.250% HB VAL 43 - HN THR 2 27.97 +/- 0.70 2.945% * 2.5684% (0.09 0.02 0.02) = 0.933% HG3 GLU- 60 - HN THR 2 27.46 +/- 1.11 3.304% * 2.2528% (0.08 0.02 0.02) = 0.918% QG MET 96 - HN THR 2 39.09 +/- 3.54 0.482% * 12.7215% (0.47 0.02 0.02) = 0.756% QB LYS+ 99 - HN THR 2 37.64 +/- 4.31 0.702% * 6.2475% (0.23 0.02 0.02) = 0.540% HB VAL 97 - HN THR 2 43.51 +/- 4.52 0.254% * 11.4344% (0.42 0.02 0.02) = 0.359% HB VAL 114 - HN THR 2 71.19 +/- 8.69 0.017% * 7.4630% (0.27 0.02 0.02) = 0.015% Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.55, residual support = 19.7: T HN GLU- 3 - HN THR 2 4.53 +/- 0.03 99.965% * 96.0919% (0.59 3.55 19.73) = 100.000% kept HN LEU 28 - HN THR 2 17.91 +/- 0.48 0.027% * 0.2518% (0.27 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 2 24.75 +/- 1.36 0.004% * 0.3407% (0.37 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 29.10 +/- 0.74 0.001% * 0.3407% (0.37 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 27.84 +/- 0.60 0.002% * 0.2108% (0.23 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 2 32.74 +/- 0.65 0.001% * 0.5567% (0.61 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 38.26 +/- 0.87 0.000% * 0.5037% (0.55 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 2 43.25 +/- 4.84 0.000% * 0.5567% (0.61 0.02 0.02) = 0.000% T HN ASP- 105 - HN THR 2 47.09 +/- 6.73 0.000% * 0.5037% (0.55 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 64.27 +/- 8.75 0.000% * 0.5567% (0.61 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 46.09 +/- 5.74 0.000% * 0.0867% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (4.40, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.446, support = 0.0182, residual support = 0.0182: HA ASP- 70 - HN THR 2 14.40 +/- 1.28 89.173% * 14.6435% (0.49 0.02 0.02) = 90.888% kept HA1 GLY 59 - HN THR 2 25.20 +/- 1.65 3.213% * 17.2993% (0.58 0.02 0.02) = 3.869% HA GLN 56 - HN THR 2 26.85 +/- 1.46 2.203% * 17.6488% (0.59 0.02 0.02) = 2.706% HA LYS+ 58 - HN THR 2 23.90 +/- 1.54 4.355% * 5.6444% (0.19 0.02 0.02) = 1.711% HB THR 42 - HN THR 2 32.44 +/- 0.78 0.778% * 12.5619% (0.42 0.02 0.02) = 0.680% HA SER 103 - HN THR 2 45.48 +/- 5.50 0.146% * 7.5182% (0.25 0.02 0.02) = 0.077% HA TYR 107 - HN THR 2 51.68 +/- 7.46 0.080% * 6.8635% (0.23 0.02 0.02) = 0.038% HA ARG+ 110 - HN THR 2 59.41 +/- 8.31 0.037% * 8.1989% (0.27 0.02 0.02) = 0.021% HA SER 113 - HN THR 2 68.38 +/- 8.91 0.014% * 9.6215% (0.32 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 20 structures by 8.90 A, eliminated. Peak unassigned. Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 113 53.71 +/- 7.86 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.56 A violated in 20 structures by 49.16 A, eliminated. Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 1.62, residual support = 2.13: O QB SER 113 - HN SER 113 3.03 +/- 0.24 99.994% * 96.4059% (0.57 1.62 2.13) = 100.000% kept HA2 GLY 108 - HN SER 113 15.83 +/- 0.45 0.005% * 0.9668% (0.47 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 26.71 +/- 2.65 0.000% * 0.3218% (0.16 0.02 0.02) = 0.000% HA LEU 31 - HN SER 113 53.95 +/- 7.95 0.000% * 1.7383% (0.84 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 55.95 +/-10.89 0.000% * 0.5672% (0.27 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.0, residual support = 2.55: O HA ASP- 112 - HN SER 113 2.52 +/- 0.18 99.997% * 74.1733% (0.14 1.00 2.55) = 100.000% kept HA TRP 117 - HN SER 113 14.78 +/- 0.49 0.003% * 8.6225% (0.80 0.02 0.02) = 0.000% HA ASP- 105 - HN SER 113 24.83 +/- 1.86 0.000% * 1.4835% (0.14 0.02 0.02) = 0.000% HA THR 42 - HN SER 113 47.51 +/- 7.56 0.000% * 9.0949% (0.84 0.02 0.02) = 0.000% HA ASP- 15 - HN SER 113 48.39 +/- 7.82 0.000% * 3.9526% (0.36 0.02 0.02) = 0.000% HA PRO 17 - HN SER 113 51.35 +/- 6.94 0.000% * 2.6732% (0.25 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 1.55, residual support = 2.55: QB ASP- 112 - HN SER 113 2.75 +/- 0.52 99.999% * 96.9655% (0.87 1.55 2.55) = 100.000% kept QB ASP- 105 - HN SER 113 22.11 +/- 1.92 0.001% * 1.1094% (0.77 0.02 0.02) = 0.000% QB MET 102 - HN SER 113 29.54 +/- 3.22 0.000% * 0.2847% (0.20 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN SER 113 51.43 +/- 9.34 0.000% * 0.3189% (0.22 0.02 0.02) = 0.000% HB2 ASP- 75 - HN SER 113 61.52 +/- 6.94 0.000% * 1.0683% (0.74 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 62.47 +/-10.57 0.000% * 0.2531% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 997 (4.39, 8.16, 115.93 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA ARG+ 110 - HN SER 113 9.47 +/- 0.30 99.966% * 20.9268% (0.84 0.02 0.02) = 99.986% kept HB THR 42 - HN SER 113 46.69 +/- 8.13 0.016% * 4.3780% (0.18 0.02 0.02) = 0.003% HA LYS+ 58 - HN SER 113 58.83 +/- 9.05 0.003% * 18.4781% (0.74 0.02 0.02) = 0.003% HA ASP- 70 - HN SER 113 63.15 +/-10.01 0.002% * 21.3495% (0.86 0.02 0.02) = 0.003% HA1 GLY 59 - HN SER 113 57.21 +/- 9.51 0.004% * 9.9181% (0.40 0.02 0.02) = 0.002% HA GLN 56 - HN SER 113 57.55 +/- 8.82 0.003% * 10.7681% (0.43 0.02 0.02) = 0.002% HA VAL 4 - HN SER 113 60.80 +/- 7.80 0.002% * 10.7681% (0.43 0.02 0.02) = 0.001% HB2 SER 67 - HN SER 113 61.08 +/- 9.93 0.003% * 3.4134% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 3.97 A, eliminated. Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 5.94, residual support = 28.3: O HB3 SER 45 - HN SER 45 2.97 +/- 0.32 98.506% * 97.8829% (0.89 5.94 28.34) = 99.997% kept HB THR 41 - HN SER 45 6.58 +/- 0.61 1.131% * 0.2039% (0.55 0.02 2.43) = 0.002% HA LYS+ 33 - HN SER 45 9.38 +/- 0.46 0.128% * 0.2569% (0.70 0.02 0.02) = 0.000% QB SER 95 - HN SER 45 11.61 +/- 2.09 0.121% * 0.2039% (0.55 0.02 0.02) = 0.000% HA VAL 39 - HN SER 45 9.87 +/- 0.31 0.088% * 0.2309% (0.63 0.02 0.02) = 0.000% HA VAL 38 - HN SER 45 12.48 +/- 0.19 0.021% * 0.2309% (0.63 0.02 0.02) = 0.000% HA LEU 68 - HN SER 45 18.70 +/- 0.44 0.002% * 0.3295% (0.89 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 45 17.02 +/- 0.36 0.003% * 0.0589% (0.16 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 45 22.62 +/- 0.63 0.001% * 0.3104% (0.84 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 45 33.92 +/- 7.13 0.000% * 0.2916% (0.79 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.44, residual support = 28.3: O HA SER 45 - HN SER 45 2.87 +/- 0.02 98.830% * 97.2974% (0.70 5.44 28.34) = 99.997% kept HA THR 41 - HN SER 45 6.29 +/- 0.72 1.068% * 0.2276% (0.44 0.02 2.43) = 0.003% HA MET 96 - HN SER 45 12.78 +/- 2.98 0.042% * 0.2276% (0.44 0.02 0.02) = 0.000% HA ASP- 93 - HN SER 45 12.27 +/- 1.35 0.022% * 0.2836% (0.55 0.02 0.02) = 0.000% HB THR 11 - HN SER 45 14.13 +/- 1.00 0.008% * 0.3574% (0.70 0.02 0.02) = 0.000% HA PHE 91 - HN SER 45 13.88 +/- 0.80 0.008% * 0.3396% (0.66 0.02 0.02) = 0.000% HA TYR 100 - HN SER 45 15.18 +/- 3.35 0.013% * 0.1443% (0.28 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 45 19.43 +/- 0.40 0.001% * 0.3745% (0.73 0.02 0.02) = 0.000% HA THR 14 - HN SER 45 17.55 +/- 0.46 0.002% * 0.1443% (0.28 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 45 16.55 +/- 0.90 0.003% * 0.0819% (0.16 0.02 0.02) = 0.000% HA PRO 23 - HN SER 45 23.30 +/- 0.35 0.000% * 0.4584% (0.89 0.02 0.02) = 0.000% HB THR 10 - HN SER 45 17.11 +/- 0.21 0.002% * 0.0633% (0.12 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 10.0, residual support = 66.2: HN MET 46 - HN SER 45 2.15 +/- 0.25 99.998% * 99.9074% (0.88 10.00 66.21) = 100.000% kept HN ASP- 63 - HN SER 45 13.53 +/- 0.45 0.002% * 0.0410% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HN SER 45 17.19 +/- 0.80 0.000% * 0.0516% (0.23 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 5.28, residual support = 28.3: O HB2 SER 45 - HN SER 45 3.82 +/- 0.11 99.837% * 98.2332% (0.59 5.28 28.34) = 100.000% kept HB THR 106 - HN SER 45 28.01 +/- 6.46 0.070% * 0.1963% (0.31 0.02 0.02) = 0.000% HA THR 106 - HN SER 45 28.70 +/- 6.17 0.014% * 0.4807% (0.76 0.02 0.02) = 0.000% HA LYS+ 34 - HN SER 45 12.69 +/- 0.30 0.076% * 0.0779% (0.12 0.02 0.02) = 0.000% HA1 GLY 25 - HN SER 45 23.23 +/- 0.37 0.002% * 0.5313% (0.84 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 45 67.96 +/- 8.56 0.000% * 0.4807% (0.76 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 3.36, residual support = 2.42: QG2 THR 41 - HN SER 45 3.80 +/- 1.33 68.412% * 99.1276% (0.86 3.36 2.43) = 99.853% kept QG2 VAL 43 - HN SER 45 4.92 +/- 0.16 11.228% * 0.5756% (0.84 0.02 11.63) = 0.095% QG1 VAL 43 - HN SER 45 4.41 +/- 0.17 20.303% * 0.1734% (0.25 0.02 11.63) = 0.052% QG1 VAL 38 - HN SER 45 11.83 +/- 0.12 0.056% * 0.1234% (0.18 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 2 structures by 0.29 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 6.51, residual support = 11.6: HA VAL 43 - HN SER 45 3.33 +/- 0.24 99.995% * 99.7968% (0.52 6.51 11.63) = 100.000% kept HA2 GLY 59 - HN SER 45 17.76 +/- 0.53 0.005% * 0.2032% (0.34 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 8.75, residual support = 45.4: T HN ASP- 44 - HN SER 45 2.66 +/- 0.03 99.995% * 99.6451% (0.84 8.75 45.38) = 100.000% kept HN LYS+ 92 - HN SER 45 14.11 +/- 0.84 0.005% * 0.1497% (0.55 0.02 0.02) = 0.000% HN LYS+ 109 - HN SER 45 35.38 +/- 7.32 0.000% * 0.1015% (0.37 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 23.96 +/- 0.33 0.000% * 0.0549% (0.20 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 50.20 +/- 7.60 0.000% * 0.0488% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 3.49, residual support = 5.25: QG2 THR 42 - HN SER 45 4.57 +/- 0.62 70.520% * 97.9023% (0.48 3.49 5.25) = 99.887% kept QG2 THR 85 - HN SER 45 5.56 +/- 0.58 27.944% * 0.2372% (0.20 0.02 0.98) = 0.096% HG13 ILE 48 - HN SER 45 9.06 +/- 0.68 1.460% * 0.7738% (0.66 0.02 0.02) = 0.016% QG2 THR 10 - HN SER 45 14.56 +/- 0.19 0.076% * 0.5680% (0.49 0.02 0.02) = 0.001% QG LYS+ 118 - HN SER 45 56.63 +/- 7.40 0.000% * 0.5187% (0.44 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 6.39, residual support = 45.4: HB3 ASP- 44 - HN SER 45 3.38 +/- 0.27 99.880% * 96.6778% (0.28 6.39 45.38) = 99.999% kept HB3 ASP- 93 - HN SER 45 12.93 +/- 2.37 0.087% * 0.5944% (0.55 0.02 0.02) = 0.001% QG MET 18 - HN SER 45 15.47 +/- 0.67 0.013% * 0.9778% (0.91 0.02 0.02) = 0.000% HB3 HIS 80 - HN SER 45 14.50 +/- 0.25 0.018% * 0.5156% (0.48 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 45 21.47 +/- 0.38 0.002% * 0.7489% (0.70 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 45 26.24 +/- 0.66 0.001% * 0.3343% (0.31 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 45 24.46 +/- 0.35 0.001% * 0.1512% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.909, support = 4.82, residual support = 66.2: HG3 MET 46 - HN SER 45 5.13 +/- 0.11 88.780% * 96.6477% (0.91 4.82 66.21) = 99.973% kept QB LYS+ 99 - HN SER 45 11.85 +/- 3.41 2.821% * 0.2762% (0.63 0.02 0.02) = 0.009% HB VAL 97 - HN SER 45 12.48 +/- 4.46 2.726% * 0.1509% (0.34 0.02 0.02) = 0.005% QG MET 96 - HN SER 45 11.66 +/- 3.49 3.291% * 0.1241% (0.28 0.02 0.02) = 0.005% HG3 GLU- 60 - HN SER 45 11.37 +/- 0.54 0.788% * 0.3881% (0.88 0.02 0.02) = 0.004% QG MET 102 - HN SER 45 17.54 +/- 4.25 0.421% * 0.3220% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN SER 45 13.78 +/- 0.33 0.240% * 0.3942% (0.89 0.02 0.02) = 0.001% HB ILE 9 - HN SER 45 15.27 +/- 0.31 0.129% * 0.3607% (0.82 0.02 0.02) = 0.001% HG3 GLN 49 - HN SER 45 12.19 +/- 0.66 0.521% * 0.0704% (0.16 0.02 0.02) = 0.000% HB ILE 79 - HN SER 45 15.76 +/- 0.29 0.106% * 0.2762% (0.63 0.02 0.02) = 0.000% QB MET 18 - HN SER 45 15.54 +/- 0.28 0.117% * 0.2116% (0.48 0.02 0.02) = 0.000% HB3 MET 26 - HN SER 45 18.70 +/- 0.63 0.039% * 0.2116% (0.48 0.02 0.02) = 0.000% HB2 GLU- 19 - HN SER 45 22.39 +/- 0.37 0.013% * 0.2602% (0.59 0.02 0.02) = 0.000% HG2 PRO 17 - HN SER 45 23.99 +/- 0.31 0.009% * 0.0621% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HN SER 45 50.45 +/- 7.79 0.000% * 0.2439% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 5.52, residual support = 66.2: HA MET 46 - HN SER 45 4.30 +/- 0.15 99.856% * 99.7878% (0.70 5.52 66.21) = 100.000% kept HA THR 11 - HN SER 45 12.82 +/- 0.25 0.144% * 0.2122% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 5.12, residual support = 11.6: HN VAL 43 - HN SER 45 4.32 +/- 0.10 99.990% * 99.8516% (0.82 5.12 11.63) = 100.000% kept HN LEU 7 - HN SER 45 20.05 +/- 0.33 0.010% * 0.1484% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.40, 7.78, 115.55 ppm): 9 chemical-shift based assignments, quality = 0.697, support = 1.92, residual support = 5.25: HB THR 42 - HN SER 45 4.05 +/- 0.59 99.916% * 93.7858% (0.70 1.92 5.25) = 99.999% kept HA1 GLY 59 - HN SER 45 17.96 +/- 0.51 0.019% * 1.2523% (0.89 0.02 0.02) = 0.000% HA SER 103 - HN SER 45 21.37 +/- 4.28 0.028% * 0.6219% (0.44 0.02 0.02) = 0.000% HA TYR 107 - HN SER 45 31.38 +/- 6.55 0.022% * 0.5728% (0.41 0.02 0.02) = 0.000% HA GLN 56 - HN SER 45 22.84 +/- 0.40 0.004% * 1.2663% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HN SER 45 24.03 +/- 0.50 0.003% * 0.9278% (0.66 0.02 0.02) = 0.000% HA LYS+ 58 - HN SER 45 21.19 +/- 0.42 0.007% * 0.3186% (0.23 0.02 0.02) = 0.000% HA ARG+ 110 - HN SER 45 39.32 +/- 7.36 0.001% * 0.4795% (0.34 0.02 0.02) = 0.000% HA SER 113 - HN SER 45 48.30 +/- 7.55 0.000% * 0.7749% (0.55 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 45 13.26 +/- 0.23 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.76 A, eliminated. Peak unassigned. Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.365, support = 1.0, residual support = 1.0: O HA ARG+ 110 - HN THR 111 2.46 +/- 0.30 100.000% * 82.7671% (0.36 1.00 1.00) = 100.000% kept HA ALA 65 - HN THR 111 52.91 +/-12.55 0.000% * 3.0772% (0.68 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 47.63 +/- 9.98 0.000% * 1.5112% (0.33 0.02 0.02) = 0.000% HB2 SER 67 - HN THR 111 54.85 +/-10.04 0.000% * 3.8858% (0.86 0.02 0.02) = 0.000% HA VAL 4 - HN THR 111 54.50 +/- 7.74 0.000% * 3.6111% (0.80 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 55.05 +/-11.78 0.000% * 1.2428% (0.27 0.02 0.02) = 0.000% HA LYS+ 58 - HN THR 111 52.80 +/- 8.85 0.000% * 2.2796% (0.50 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 55.59 +/- 8.70 0.000% * 1.0040% (0.22 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 56.98 +/-10.06 0.000% * 0.6213% (0.14 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.435, support = 6.95, residual support = 36.6: QD LYS+ 69 - HN SER 67 2.98 +/- 0.10 69.669% * 97.9044% (0.43 6.95 36.65) = 99.974% kept QD LYS+ 66 - HN SER 67 3.52 +/- 0.39 29.367% * 0.0568% (0.09 0.02 62.86) = 0.024% HB3 LYS+ 69 - HN SER 67 6.37 +/- 0.50 0.903% * 0.1218% (0.19 0.02 36.65) = 0.002% HG LEU 61 - HN SER 67 11.11 +/- 1.30 0.033% * 0.0902% (0.14 0.02 0.02) = 0.000% QD LYS+ 58 - HN SER 67 13.61 +/- 1.29 0.010% * 0.2480% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN SER 67 13.71 +/- 0.77 0.008% * 0.2306% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN SER 67 16.27 +/- 0.68 0.003% * 0.2996% (0.46 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 17.45 +/- 0.39 0.002% * 0.2645% (0.41 0.02 0.02) = 0.000% HB3 GLN 49 - HN SER 67 16.72 +/- 0.50 0.002% * 0.0642% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN SER 67 17.64 +/- 0.43 0.002% * 0.0902% (0.14 0.02 0.02) = 0.000% HB2 LEU 57 - HN SER 67 19.94 +/- 0.59 0.001% * 0.1838% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN SER 67 21.62 +/- 0.56 0.000% * 0.2357% (0.36 0.02 0.02) = 0.000% QB ARG+ 115 - HN SER 67 60.90 +/- 9.78 0.000% * 0.2100% (0.32 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.78, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.5, support = 5.95, residual support = 62.8: HB3 LYS+ 66 - HN SER 67 3.54 +/- 0.25 57.097% * 98.5725% (0.50 5.95 62.86) = 99.929% kept QD1 LEU 71 - HN SER 67 3.97 +/- 0.94 42.669% * 0.0923% (0.14 0.02 21.25) = 0.070% QB GLU- 3 - HN SER 67 9.59 +/- 0.44 0.166% * 0.2880% (0.43 0.02 0.02) = 0.001% HB2 LEU 61 - HN SER 67 12.05 +/- 0.59 0.038% * 0.3141% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN SER 67 13.71 +/- 0.77 0.018% * 0.1594% (0.24 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN SER 67 17.97 +/- 0.67 0.004% * 0.3321% (0.50 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 17.45 +/- 0.39 0.004% * 0.0849% (0.13 0.02 0.02) = 0.000% QB ARG+ 78 - HN SER 67 17.04 +/- 0.42 0.005% * 0.0739% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HN SER 67 44.63 +/- 9.58 0.000% * 0.0828% (0.13 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 2.95, residual support = 51.0: HB3 ASP- 70 - HN SER 67 3.05 +/- 0.75 99.742% * 97.5886% (0.50 2.95 51.05) = 99.999% kept QB ASN 29 - HN SER 67 9.39 +/- 0.35 0.225% * 0.1855% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN SER 67 13.97 +/- 1.68 0.022% * 0.6671% (0.50 0.02 0.02) = 0.000% QB MET 102 - HN SER 67 31.81 +/- 6.31 0.002% * 0.6656% (0.50 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 67 16.81 +/- 0.38 0.007% * 0.1485% (0.11 0.02 0.02) = 0.000% QE LYS+ 99 - HN SER 67 28.70 +/- 5.15 0.002% * 0.1663% (0.13 0.02 0.02) = 0.000% QB ASP- 105 - HN SER 67 36.56 +/- 7.79 0.000% * 0.3510% (0.26 0.02 0.02) = 0.000% QB ASP- 112 - HN SER 67 53.00 +/- 9.30 0.000% * 0.2275% (0.17 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.474, support = 3.77, residual support = 19.7: O HB3 SER 67 - HN SER 67 2.56 +/- 0.43 97.703% * 96.5257% (0.47 3.77 19.74) = 99.988% kept HA LEU 68 - HN SER 67 5.36 +/- 0.22 2.051% * 0.5358% (0.50 0.02 26.84) = 0.012% HB3 SER 27 - HN SER 67 7.55 +/- 0.39 0.241% * 0.0834% (0.08 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 67 15.91 +/- 0.28 0.003% * 0.3926% (0.36 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 22.48 +/- 0.33 0.000% * 0.3497% (0.32 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 24.41 +/- 0.57 0.000% * 0.5358% (0.50 0.02 0.02) = 0.000% HA VAL 39 - HN SER 67 23.46 +/- 0.44 0.000% * 0.3926% (0.36 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 24.38 +/- 0.50 0.000% * 0.3497% (0.32 0.02 0.02) = 0.000% QB SER 95 - HN SER 67 28.78 +/- 3.07 0.000% * 0.3497% (0.32 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 67 47.76 +/-10.30 0.000% * 0.4849% (0.45 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.497, support = 5.74, residual support = 62.8: O HA LYS+ 66 - HN SER 67 3.02 +/- 0.28 67.500% * 98.3229% (0.50 5.75 62.86) = 99.909% kept O HB2 SER 67 - HN SER 67 3.48 +/- 0.33 31.197% * 0.1816% (0.26 0.02 19.74) = 0.085% HA LYS+ 69 - HN SER 67 6.50 +/- 0.22 0.770% * 0.3330% (0.48 0.02 36.65) = 0.004% HA ALA 65 - HN SER 67 6.97 +/- 0.07 0.474% * 0.2763% (0.40 0.02 0.02) = 0.002% HA ASN 29 - HN SER 67 10.81 +/- 0.24 0.035% * 0.3451% (0.50 0.02 0.02) = 0.000% HA ASP- 75 - HN SER 67 14.15 +/- 0.55 0.007% * 0.2093% (0.30 0.02 0.02) = 0.000% HA VAL 4 - HN SER 67 12.14 +/- 0.26 0.017% * 0.0604% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 21.91 +/- 0.56 0.001% * 0.1295% (0.19 0.02 0.02) = 0.000% HA SER 95 - HN SER 67 32.77 +/- 3.31 0.000% * 0.1419% (0.21 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 10.0, residual support = 51.0: T HN ASP- 70 - HN SER 67 3.15 +/- 0.32 99.995% * 99.5613% (0.49 10.00 51.05) = 100.000% kept HN ASP- 52 - HN SER 67 17.45 +/- 0.72 0.004% * 0.0911% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 67 21.11 +/- 0.63 0.001% * 0.0762% (0.19 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 30.14 +/- 1.02 0.000% * 0.1697% (0.42 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 37.26 +/- 6.96 0.000% * 0.0565% (0.14 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 55.20 +/-10.77 0.000% * 0.0452% (0.11 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.304, support = 5.74, residual support = 19.7: O HA SER 67 - HN SER 67 2.89 +/- 0.04 96.376% * 98.3247% (0.30 5.75 19.74) = 99.985% kept HA SER 27 - HN SER 67 5.06 +/- 0.25 3.523% * 0.3876% (0.34 0.02 0.02) = 0.014% HA LEU 61 - HN SER 67 10.78 +/- 0.51 0.038% * 0.3423% (0.30 0.02 0.02) = 0.000% HA ASP- 63 - HN SER 67 9.94 +/- 0.41 0.061% * 0.0871% (0.08 0.02 0.02) = 0.000% HA ARG+ 47 - HN SER 67 18.57 +/- 0.56 0.001% * 0.2118% (0.19 0.02 0.02) = 0.000% HA MET 18 - HN SER 67 24.10 +/- 0.29 0.000% * 0.5209% (0.46 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 30.70 +/- 1.29 0.000% * 0.1256% (0.11 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 5.95, residual support = 62.9: HN LYS+ 66 - HN SER 67 4.04 +/- 0.27 99.997% * 99.9481% (0.50 5.95 62.86) = 100.000% kept QE PHE 16 - HN SER 67 23.79 +/- 1.08 0.003% * 0.0519% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.463, support = 5.59, residual support = 62.8: HG3 LYS+ 66 - HN SER 67 1.91 +/- 0.06 94.138% * 98.0806% (0.46 5.59 62.86) = 99.978% kept HG2 LYS+ 66 - HN SER 67 3.17 +/- 0.27 5.746% * 0.3411% (0.45 0.02 62.86) = 0.021% QB ALA 65 - HN SER 67 5.87 +/- 0.17 0.115% * 0.3671% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN SER 67 13.62 +/- 0.57 0.001% * 0.2001% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN SER 67 15.27 +/- 0.93 0.000% * 0.3046% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 17.45 +/- 0.39 0.000% * 0.3785% (0.50 0.02 0.02) = 0.000% QB ALA 13 - HN SER 67 25.00 +/- 0.59 0.000% * 0.2613% (0.34 0.02 0.02) = 0.000% QG LYS+ 119 - HN SER 67 72.48 +/- 9.67 0.000% * 0.0666% (0.09 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.45, support = 7.74, residual support = 51.0: HB2 ASP- 70 - HN SER 67 2.72 +/- 0.44 99.465% * 98.1398% (0.45 7.74 51.05) = 99.999% kept HB2 ASP- 63 - HN SER 67 7.84 +/- 0.97 0.328% * 0.2536% (0.45 0.02 0.02) = 0.001% HB2 ASP- 30 - HN SER 67 9.09 +/- 0.33 0.101% * 0.2536% (0.45 0.02 0.02) = 0.000% HG2 MET 26 - HN SER 67 9.64 +/- 0.44 0.074% * 0.0495% (0.09 0.02 4.33) = 0.000% HD3 ARG+ 74 - HN SER 67 13.41 +/- 1.12 0.010% * 0.1829% (0.32 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN SER 67 14.57 +/- 1.38 0.007% * 0.1601% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN SER 67 15.20 +/- 1.24 0.005% * 0.1601% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN SER 67 14.72 +/- 0.79 0.006% * 0.0873% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN SER 67 16.26 +/- 0.66 0.003% * 0.1601% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - HN SER 67 18.64 +/- 0.69 0.001% * 0.0965% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HN SER 67 22.27 +/- 0.88 0.000% * 0.0965% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HN SER 67 29.50 +/- 0.62 0.000% * 0.2729% (0.48 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 67 45.60 +/- 9.84 0.000% * 0.0873% (0.15 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.02, residual support = 0.02: HN TYR 22 - HN SER 67 13.88 +/- 0.23 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.38 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.364, support = 6.75, residual support = 62.9: HB2 LYS+ 66 - HN SER 67 2.22 +/- 0.46 99.711% * 98.5278% (0.36 6.75 62.86) = 99.999% kept HB2 LEU 71 - HN SER 67 6.29 +/- 0.66 0.286% * 0.2114% (0.26 0.02 21.25) = 0.001% HB3 LYS+ 33 - HN SER 67 14.17 +/- 0.46 0.003% * 0.1956% (0.24 0.02 0.02) = 0.000% HB3 GLN 56 - HN SER 67 19.60 +/- 0.75 0.000% * 0.3939% (0.49 0.02 0.02) = 0.000% HB3 GLU- 19 - HN SER 67 22.53 +/- 0.41 0.000% * 0.3356% (0.42 0.02 0.02) = 0.000% QB GLU- 94 - HN SER 67 26.85 +/- 2.83 0.000% * 0.3356% (0.42 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 8.69, residual support = 36.6: T HN LYS+ 69 - HN SER 67 4.40 +/- 0.18 99.996% * 99.4965% (0.43 8.69 36.65) = 100.000% kept HN ASP- 15 - HN SER 67 29.84 +/- 0.45 0.001% * 0.2496% (0.47 0.02 0.02) = 0.000% HN ALA 13 - HN SER 67 27.55 +/- 0.53 0.002% * 0.0814% (0.15 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 31.91 +/- 1.23 0.001% * 0.0990% (0.19 0.02 0.02) = 0.000% HN SER 95 - HN SER 67 31.57 +/- 2.77 0.001% * 0.0734% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 4.44, residual support = 151.0: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.908% * 98.5703% (0.50 4.44 151.01) = 100.000% kept HN THR 14 - HD21 ASN 12 5.84 +/- 0.60 0.085% * 0.1052% (0.12 0.02 10.03) = 0.000% QE PHE 16 - HD21 ASN 12 9.64 +/- 1.39 0.005% * 0.4256% (0.48 0.02 0.02) = 0.000% HN THR 41 - HD21 ASN 12 11.22 +/- 0.72 0.001% * 0.3859% (0.43 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 13.83 +/- 0.70 0.000% * 0.5129% (0.58 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 4.63, residual support = 150.9: O HB2 ASN 12 - HD21 ASN 12 3.85 +/- 0.29 75.440% * 99.1934% (0.31 4.63 151.01) = 99.909% kept HB2 PHE 91 - HD21 ASN 12 5.22 +/- 1.20 23.939% * 0.2777% (0.20 0.02 2.51) = 0.089% HD2 ARG+ 47 - HD21 ASN 12 8.89 +/- 0.88 0.618% * 0.2513% (0.18 0.02 0.02) = 0.002% HA VAL 73 - HD21 ASN 12 20.74 +/- 0.67 0.003% * 0.2777% (0.20 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 4.63, residual support = 151.0: O HB3 ASN 12 - HD21 ASN 12 3.42 +/- 0.48 100.000% *100.0000% (0.54 4.63 151.01) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1037 (0.66, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.57, support = 0.0192, residual support = 0.0192: QD1 ILE 48 - HD21 ASN 12 9.79 +/- 0.49 96.120% * 50.0000% (0.59 0.02 0.02) = 96.120% kept QD1 LEU 31 - HD21 ASN 12 16.75 +/- 0.48 3.880% * 50.0000% (0.59 0.02 0.02) = 3.880% Distance limit 5.50 A violated in 20 structures by 4.29 A, eliminated. Peak unassigned. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 4.44, residual support = 151.0: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.1149% (0.25 4.44 151.01) = 100.000% kept HN TRP 117 - HD22 ASN 12 58.61 +/- 7.01 0.000% * 0.8851% (0.50 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 4.07, residual support = 150.9: O HB2 ASN 12 - HD22 ASN 12 3.19 +/- 0.51 87.939% * 98.9475% (0.46 4.07 151.01) = 99.946% kept HB2 PHE 91 - HD22 ASN 12 5.18 +/- 1.01 11.462% * 0.3934% (0.38 0.02 2.51) = 0.052% HD2 ARG+ 47 - HD22 ASN 12 8.29 +/- 0.92 0.597% * 0.3721% (0.36 0.02 0.02) = 0.003% HE2 LYS+ 34 - HD22 ASN 12 20.52 +/- 0.78 0.002% * 0.2033% (0.19 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 29.88 +/- 6.50 0.001% * 0.0836% (0.08 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.314, support = 6.41, residual support = 53.2: QG1 VAL 82 - HD22 ASN 12 2.24 +/- 0.51 99.937% * 99.2725% (0.31 6.41 53.22) = 100.000% kept QD1 ILE 48 - HD22 ASN 12 9.12 +/- 0.69 0.031% * 0.0895% (0.09 0.02 0.02) = 0.000% QD1 LEU 57 - HD22 ASN 12 10.56 +/- 0.93 0.021% * 0.1011% (0.10 0.02 0.02) = 0.000% QD1 ILE 79 - HD22 ASN 12 11.50 +/- 1.08 0.008% * 0.1011% (0.10 0.02 0.02) = 0.000% QD1 LEU 31 - HD22 ASN 12 16.03 +/- 0.75 0.001% * 0.1421% (0.14 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 15.99 +/- 0.86 0.001% * 0.1138% (0.12 0.02 0.02) = 0.000% QG2 VAL 4 - HD22 ASN 12 23.31 +/- 0.69 0.000% * 0.1011% (0.10 0.02 0.02) = 0.000% QG1 VAL 4 - HD22 ASN 12 23.40 +/- 0.66 0.000% * 0.0788% (0.08 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.07, residual support = 151.0: O HB3 ASN 12 - HD22 ASN 12 2.48 +/- 0.53 100.000% *100.0000% (0.50 4.07 151.01) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.0441, support = 0.796, residual support = 1.9: HB3 ASP- 90 - HD22 ASN 12 3.94 +/- 0.67 93.645% * 7.6557% (0.08 1.44 3.44) = 55.115% kept HB3 ASP- 83 - HD22 ASN 12 6.83 +/- 0.56 6.351% * 91.9273% (0.46 2.98 15.78) = 44.885% HG3 MET 26 - HD22 ASN 12 22.10 +/- 1.04 0.004% * 0.4170% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 12 12.16 +/- 0.71 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.66 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.345, support = 0.0133, residual support = 0.0133: HA LEU 35 - HD22 ASN 12 13.14 +/- 0.64 48.634% * 22.2553% (0.52 0.02 0.02) = 66.628% kept HB THR 62 - HD22 ASN 12 16.08 +/- 0.90 14.882% * 21.4779% (0.50 0.02 0.02) = 19.676% HA GLU- 94 - HD22 ASN 12 14.30 +/- 0.95 31.041% * 5.5494% (0.13 0.02 0.02) = 10.604% HA LEU 71 - HD22 ASN 12 21.97 +/- 0.91 2.215% * 13.4985% (0.31 0.02 0.02) = 1.840% HB2 SER 27 - HD22 ASN 12 23.03 +/- 0.88 1.665% * 5.5494% (0.13 0.02 0.02) = 0.569% HA MET 26 - HD22 ASN 12 24.39 +/- 0.88 1.175% * 5.5494% (0.13 0.02 0.02) = 0.401% HA LYS+ 109 - HD22 ASN 12 36.17 +/- 6.88 0.305% * 10.8328% (0.25 0.02 0.02) = 0.203% HA THR 111 - HD22 ASN 12 42.08 +/- 6.66 0.084% * 15.2873% (0.36 0.02 0.02) = 0.079% Distance limit 5.50 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.424, support = 0.511, residual support = 0.354: QG1 VAL 84 - HD22 ASN 12 5.43 +/- 1.34 58.334% * 74.7605% (0.43 0.52 0.36) = 97.977% kept QG2 VAL 84 - HD22 ASN 12 6.48 +/- 0.78 23.374% * 1.8069% (0.27 0.02 0.36) = 0.949% QG2 VAL 39 - HD22 ASN 12 6.67 +/- 0.54 13.250% * 2.6247% (0.40 0.02 0.02) = 0.781% QG2 ILE 9 - HD22 ASN 12 8.50 +/- 0.69 3.120% * 2.7501% (0.42 0.02 0.02) = 0.193% QD1 ILE 9 - HD22 ASN 12 11.23 +/- 0.70 0.559% * 3.0801% (0.46 0.02 0.02) = 0.039% QG2 ILE 79 - HD22 ASN 12 10.28 +/- 0.70 0.953% * 1.6717% (0.25 0.02 0.02) = 0.036% QD2 LEU 37 - HD22 ASN 12 14.10 +/- 0.50 0.136% * 3.4040% (0.51 0.02 0.02) = 0.010% QD1 LEU 50 - HD22 ASN 12 14.57 +/- 0.87 0.120% * 2.7501% (0.42 0.02 0.02) = 0.007% QD1 LEU 7 - HD22 ASN 12 15.04 +/- 0.82 0.093% * 1.9444% (0.29 0.02 0.02) = 0.004% QD1 LEU 68 - HD22 ASN 12 16.69 +/- 0.78 0.051% * 3.4344% (0.52 0.02 0.02) = 0.004% HG LEU 71 - HD22 ASN 12 21.78 +/- 1.06 0.010% * 1.1715% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HD22 ASN 12 42.27 +/- 5.18 0.000% * 0.6015% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.54 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 0.0194, residual support = 0.0194: QA GLY 86 - HD22 ASN 12 7.56 +/- 0.57 96.147% * 14.7050% (0.31 0.02 0.02) = 97.070% kept HA VAL 38 - HD22 ASN 12 14.37 +/- 0.65 2.386% * 9.9672% (0.21 0.02 0.02) = 1.632% HA LYS+ 33 - HD22 ASN 12 16.68 +/- 0.77 0.986% * 8.2700% (0.18 0.02 0.02) = 0.560% HA2 GLY 76 - HD22 ASN 12 21.76 +/- 0.74 0.196% * 22.3804% (0.48 0.02 0.02) = 0.301% HD3 PRO 23 - HD22 ASN 12 22.68 +/- 0.98 0.156% * 21.7431% (0.46 0.02 0.02) = 0.233% HB3 SER 27 - HD22 ASN 12 23.31 +/- 0.91 0.130% * 22.9343% (0.49 0.02 0.02) = 0.204% Distance limit 5.50 A violated in 20 structures by 2.06 A, eliminated. Peak unassigned. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.49, residual support = 10.2: O HA ASP- 105 - HN THR 106 2.42 +/- 0.14 100.000% * 99.0028% (0.74 2.49 10.19) = 100.000% kept HA ASP- 112 - HN THR 106 20.80 +/- 1.19 0.000% * 0.7950% (0.74 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 36.86 +/- 2.19 0.000% * 0.2022% (0.19 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 106 34.36 +/- 6.23 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.84 A violated in 20 structures by 29.52 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 2.35, residual support = 4.9: O HA THR 106 - HN THR 106 2.86 +/- 0.06 65.882% * 95.6132% (0.46 2.36 4.92) = 99.593% kept O HB THR 106 - HN THR 106 3.25 +/- 0.39 34.117% * 0.7550% (0.43 0.02 4.92) = 0.407% HB2 SER 45 - HN THR 106 26.56 +/- 5.33 0.001% * 1.1568% (0.66 0.02 0.02) = 0.000% HA1 GLY 40 - HN THR 106 25.85 +/- 5.12 0.000% * 0.3325% (0.19 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 106 42.38 +/- 7.75 0.000% * 1.3336% (0.76 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 45.69 +/- 2.81 0.000% * 0.8089% (0.46 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.01, 8.10, 114.21 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 2.0, residual support = 4.92: QG2 THR 106 - HN THR 106 2.90 +/- 0.62 99.994% * 97.4384% (0.73 2.00 4.92) = 100.000% kept QG1 VAL 43 - HN THR 106 24.85 +/- 6.02 0.004% * 0.7319% (0.55 0.02 0.02) = 0.000% QG2 THR 62 - HN THR 106 28.44 +/- 6.81 0.002% * 0.9879% (0.74 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 106 24.21 +/- 4.29 0.001% * 0.8418% (0.63 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 2.49, residual support = 10.2: QB ASP- 105 - HN THR 106 3.10 +/- 0.55 99.830% * 97.7845% (0.74 2.49 10.19) = 99.999% kept QB MET 102 - HN THR 106 10.95 +/- 1.11 0.163% * 0.3007% (0.28 0.02 0.02) = 0.001% QB ASP- 112 - HN THR 106 18.55 +/- 1.14 0.003% * 0.7940% (0.75 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN THR 106 31.61 +/- 7.88 0.004% * 0.3293% (0.31 0.02 0.02) = 0.000% HB3 ASP- 70 - HN THR 106 43.47 +/- 8.57 0.000% * 0.2733% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN THR 106 42.50 +/- 5.10 0.000% * 0.5182% (0.49 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 2.61, residual support = 10.2: T HN ASP- 105 - HN THR 106 4.05 +/- 0.35 95.944% * 94.8436% (0.73 2.61 10.19) = 99.992% kept HN ASP- 104 - HN THR 106 7.09 +/- 0.66 3.984% * 0.1675% (0.17 0.02 0.02) = 0.007% HN GLU- 101 - HN THR 106 16.04 +/- 1.77 0.045% * 0.7115% (0.72 0.02 0.02) = 0.000% HN ASN 88 - HN THR 106 25.69 +/- 6.60 0.010% * 0.7259% (0.73 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 106 19.85 +/- 1.06 0.008% * 0.7115% (0.72 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 106 26.20 +/- 5.03 0.003% * 0.7115% (0.72 0.02 0.02) = 0.000% HN THR 11 - HN THR 106 29.35 +/- 6.14 0.002% * 0.5462% (0.55 0.02 0.02) = 0.000% HN VAL 39 - HN THR 106 27.39 +/- 4.68 0.002% * 0.2091% (0.21 0.02 0.02) = 0.000% HN LEU 28 - HN THR 106 37.54 +/- 8.10 0.001% * 0.2566% (0.26 0.02 0.02) = 0.000% T HN GLN 56 - HN THR 106 38.86 +/- 6.24 0.000% * 0.3661% (0.37 0.02 0.02) = 0.000% T HN GLU- 3 - HN THR 106 45.37 +/- 6.19 0.000% * 0.7505% (0.75 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.67, residual support = 210.9: O HG3 GLN 56 - HE22 GLN 56 3.49 +/- 0.44 75.892% * 98.7774% (1.00 3.67 210.94) = 99.973% kept HB2 GLN 56 - HE22 GLN 56 4.38 +/- 0.69 24.102% * 0.0830% (0.15 0.02 210.94) = 0.027% HB2 LEU 28 - HE22 GLN 56 21.38 +/- 0.98 0.002% * 0.5271% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 20.70 +/- 1.11 0.002% * 0.0942% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HE22 GLN 56 25.27 +/- 1.50 0.001% * 0.3044% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE22 GLN 56 23.69 +/- 1.31 0.001% * 0.1197% (0.22 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 24.08 +/- 1.49 0.001% * 0.0942% (0.18 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.03, residual support = 210.9: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 99.998% * 99.0039% (0.92 3.03 210.94) = 100.000% kept HN TYR 77 - HE22 GLN 56 11.51 +/- 1.00 0.001% * 0.4293% (0.61 0.02 0.02) = 0.000% HN ASP- 75 - HE22 GLN 56 13.15 +/- 0.84 0.001% * 0.5668% (0.80 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 5.74, residual support = 210.9: O HG3 GLN 56 - HE21 GLN 56 2.81 +/- 0.65 82.211% * 99.2146% (0.88 5.74 210.94) = 99.988% kept HB2 GLN 56 - HE21 GLN 56 4.04 +/- 0.64 17.786% * 0.0533% (0.14 0.02 210.94) = 0.012% HB2 LEU 28 - HE21 GLN 56 21.28 +/- 0.96 0.001% * 0.3386% (0.86 0.02 0.02) = 0.000% HB VAL 43 - HE21 GLN 56 24.88 +/- 1.15 0.000% * 0.1956% (0.50 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 20.63 +/- 1.13 0.001% * 0.0605% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 23.53 +/- 1.33 0.000% * 0.0769% (0.20 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 23.76 +/- 1.44 0.000% * 0.0605% (0.15 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.03, residual support = 210.9: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 99.979% * 99.7440% (0.85 3.03 210.94) = 100.000% kept QE TYR 77 - HE21 GLN 56 7.60 +/- 1.09 0.021% * 0.2560% (0.33 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.75, residual support = 210.9: O HG2 GLN 56 - HE21 GLN 56 3.20 +/- 0.64 100.000% *100.0000% (0.87 5.75 210.94) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 5.64, residual support = 210.9: HB3 GLN 56 - HE21 GLN 56 3.45 +/- 0.67 99.980% * 98.6312% (0.74 5.64 210.94) = 100.000% kept HB2 LEU 71 - HE21 GLN 56 16.62 +/- 1.00 0.011% * 0.3199% (0.67 0.02 0.02) = 0.000% HB3 GLU- 19 - HE21 GLN 56 19.39 +/- 1.53 0.004% * 0.4103% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE21 GLN 56 21.69 +/- 0.74 0.002% * 0.2037% (0.43 0.02 0.02) = 0.000% QB GLU- 94 - HE21 GLN 56 25.56 +/- 2.89 0.001% * 0.2539% (0.53 0.02 0.02) = 0.000% HB2 MET 46 - HE21 GLN 56 23.98 +/- 0.98 0.001% * 0.0646% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 56 26.58 +/- 1.25 0.001% * 0.1164% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 5.82, residual support = 210.9: HA GLN 56 - HE21 GLN 56 4.72 +/- 0.55 96.031% * 98.4220% (0.86 5.82 210.94) = 99.995% kept HA LYS+ 58 - HE21 GLN 56 8.63 +/- 0.79 3.667% * 0.0960% (0.24 0.02 0.02) = 0.004% HA1 GLY 59 - HE21 GLN 56 12.97 +/- 0.79 0.267% * 0.3332% (0.85 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 18.66 +/- 0.73 0.032% * 0.2639% (0.67 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 29.27 +/- 1.13 0.002% * 0.2507% (0.64 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 38.72 +/- 4.38 0.001% * 0.1548% (0.40 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 44.87 +/- 7.85 0.000% * 0.1419% (0.36 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 51.94 +/- 8.28 0.000% * 0.1419% (0.36 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 60.88 +/- 8.79 0.000% * 0.1955% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 0.75, residual support = 5.63: HB2 ASP- 54 - HE21 GLN 56 3.73 +/- 0.99 99.861% * 87.7052% (0.85 0.75 5.63) = 99.996% kept HD3 ARG+ 74 - HE21 GLN 56 13.24 +/- 1.53 0.115% * 2.3388% (0.85 0.02 0.02) = 0.003% HB2 ASP- 63 - HE21 GLN 56 20.60 +/- 0.89 0.008% * 1.8521% (0.67 0.02 0.02) = 0.000% HB2 ASP- 70 - HE21 GLN 56 20.62 +/- 0.69 0.007% * 1.8521% (0.67 0.02 0.02) = 0.000% HB3 PHE 16 - HE21 GLN 56 21.61 +/- 1.47 0.005% * 1.5677% (0.57 0.02 0.02) = 0.000% HB2 ASP- 30 - HE21 GLN 56 24.81 +/- 1.00 0.002% * 1.8521% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - HE21 GLN 56 27.01 +/- 1.10 0.001% * 2.2925% (0.83 0.02 0.02) = 0.000% HB3 TYR 100 - HE21 GLN 56 34.86 +/- 3.22 0.000% * 0.5395% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 0.75, residual support = 5.63: HB3 ASP- 54 - HE21 GLN 56 3.11 +/- 1.04 99.987% * 93.7768% (0.74 0.75 5.63) = 100.000% kept HB3 ASP- 90 - HE21 GLN 56 19.66 +/- 1.03 0.005% * 2.8321% (0.83 0.02 0.02) = 0.000% QB ASP- 15 - HE21 GLN 56 18.13 +/- 2.20 0.007% * 1.8159% (0.53 0.02 0.02) = 0.000% HB3 ASP- 83 - HE21 GLN 56 25.10 +/- 1.14 0.001% * 1.5752% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 4.63, residual support = 22.1: HN ASP- 63 - HN THR 62 2.57 +/- 0.05 99.949% * 98.8284% (0.87 4.63 22.12) = 100.000% kept HN MET 46 - HN THR 62 9.75 +/- 0.36 0.035% * 0.1792% (0.36 0.02 0.02) = 0.000% QE PHE 91 - HN THR 62 11.86 +/- 0.98 0.013% * 0.3782% (0.77 0.02 0.02) = 0.000% HE1 HIS 80 - HN THR 62 15.49 +/- 0.25 0.002% * 0.1792% (0.36 0.02 0.02) = 0.000% QD PHE 16 - HN THR 62 19.40 +/- 0.73 0.001% * 0.4350% (0.88 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 5.21, residual support = 26.3: QG2 THR 62 - HN THR 62 2.62 +/- 0.36 96.695% * 99.1234% (0.46 5.21 26.33) = 99.992% kept QD2 LEU 71 - HN THR 62 5.14 +/- 0.44 3.073% * 0.2234% (0.27 0.02 2.13) = 0.007% HB3 LEU 50 - HN THR 62 7.81 +/- 0.33 0.213% * 0.2234% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.76 +/- 0.19 0.011% * 0.1169% (0.14 0.02 0.02) = 0.000% QG1 VAL 38 - HN THR 62 13.84 +/- 0.38 0.007% * 0.1117% (0.14 0.02 0.02) = 0.000% QG2 THR 106 - HN THR 62 29.65 +/- 6.42 0.001% * 0.2012% (0.25 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.46, residual support = 41.7: O HA LEU 61 - HN THR 62 3.32 +/- 0.10 98.867% * 98.9608% (0.84 6.46 41.73) = 99.997% kept HA ARG+ 47 - HN THR 62 7.49 +/- 0.45 0.845% * 0.2474% (0.67 0.02 0.02) = 0.002% HA SER 67 - HN THR 62 10.51 +/- 0.34 0.101% * 0.3063% (0.84 0.02 0.02) = 0.000% HA SER 27 - HN THR 62 9.53 +/- 0.38 0.181% * 0.0999% (0.27 0.02 0.02) = 0.000% HA MET 18 - HN THR 62 20.01 +/- 0.41 0.002% * 0.1833% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HN THR 62 20.54 +/- 0.69 0.002% * 0.1215% (0.33 0.02 0.02) = 0.000% HA ASP- 15 - HN THR 62 21.98 +/- 1.39 0.001% * 0.0807% (0.22 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.253, support = 2.65, residual support = 5.97: QD2 LEU 28 - HN THR 62 3.04 +/- 0.67 78.947% * 27.0729% (0.43 4.50 10.12) = 58.979% kept QD2 LEU 61 - HN THR 62 4.00 +/- 0.13 20.476% * 72.5936% (0.88 5.89 41.73) = 41.019% HG LEU 71 - HN THR 62 7.99 +/- 0.47 0.327% * 0.1016% (0.36 0.02 2.13) = 0.001% QG2 ILE 79 - HN THR 62 9.17 +/- 0.40 0.144% * 0.0687% (0.25 0.02 0.02) = 0.000% QD2 LEU 7 - HN THR 62 11.20 +/- 0.36 0.046% * 0.1016% (0.36 0.02 0.02) = 0.000% QG2 VAL 84 - HN THR 62 10.85 +/- 0.45 0.061% * 0.0616% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1080 (1.24, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 6.47, residual support = 41.7: HB3 LEU 61 - HN THR 62 1.96 +/- 0.12 99.983% * 99.3360% (0.85 6.47 41.73) = 100.000% kept HG LEU 31 - HN THR 62 9.45 +/- 0.52 0.009% * 0.1674% (0.46 0.02 0.02) = 0.000% HG LEU 50 - HN THR 62 10.23 +/- 0.63 0.006% * 0.1085% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.76 +/- 0.19 0.001% * 0.2081% (0.58 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 62 14.20 +/- 1.02 0.001% * 0.1801% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 5.3, residual support = 10.1: QD1 LEU 28 - HN THR 62 2.17 +/- 0.30 100.000% *100.0000% (0.81 5.30 10.12) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 5.27, residual support = 26.3: O HA THR 62 - HN THR 62 2.23 +/- 0.00 99.989% * 98.2468% (0.88 5.27 26.33) = 100.000% kept HA ASP- 44 - HN THR 62 10.68 +/- 0.63 0.009% * 0.1815% (0.43 0.02 0.02) = 0.000% HA ASP- 90 - HN THR 62 19.81 +/- 1.15 0.000% * 0.3598% (0.85 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 62 18.80 +/- 1.99 0.000% * 0.1961% (0.46 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 17.50 +/- 0.79 0.000% * 0.1399% (0.33 0.02 0.02) = 0.000% HA MET 96 - HN THR 62 21.87 +/- 3.77 0.000% * 0.2412% (0.57 0.02 0.02) = 0.000% HA ALA 13 - HN THR 62 20.84 +/- 0.34 0.000% * 0.3234% (0.77 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 21.39 +/- 0.47 0.000% * 0.3114% (0.74 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.852, support = 5.11, residual support = 26.3: O HB THR 62 - HN THR 62 3.87 +/- 0.22 98.436% * 98.6207% (0.85 5.11 26.33) = 99.997% kept HA LEU 71 - HN THR 62 8.59 +/- 0.53 0.931% * 0.1234% (0.27 0.02 2.13) = 0.001% HB2 SER 27 - HN THR 62 9.43 +/- 0.57 0.509% * 0.2104% (0.46 0.02 0.02) = 0.001% HA LEU 35 - HN THR 62 11.85 +/- 0.49 0.124% * 0.3469% (0.77 0.02 0.02) = 0.000% HA LYS+ 109 - HN THR 62 43.13 +/- 9.13 0.001% * 0.3202% (0.71 0.02 0.02) = 0.000% HA THR 111 - HN THR 62 49.07 +/- 9.41 0.000% * 0.3783% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.37, residual support = 22.1: HB3 ASP- 63 - HN THR 62 4.70 +/- 0.41 99.404% * 99.0708% (0.88 3.37 22.12) = 99.997% kept HB3 ASP- 30 - HN THR 62 11.51 +/- 0.56 0.535% * 0.5771% (0.87 0.02 0.02) = 0.003% QB MET 96 - HN THR 62 19.01 +/- 3.48 0.048% * 0.2210% (0.33 0.02 0.02) = 0.000% QB ASP- 15 - HN THR 62 21.47 +/- 0.97 0.013% * 0.1311% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 6.47, residual support = 41.7: HB2 LEU 61 - HN THR 62 2.15 +/- 0.13 99.957% * 98.3439% (0.57 6.47 41.73) = 100.000% kept HB3 LYS+ 66 - HN THR 62 11.06 +/- 0.46 0.006% * 0.4077% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 62 10.20 +/- 0.69 0.010% * 0.2024% (0.38 0.02 0.02) = 0.000% HB3 MET 46 - HN THR 62 8.74 +/- 0.26 0.024% * 0.0725% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 62 12.76 +/- 0.19 0.002% * 0.1118% (0.21 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN THR 62 16.54 +/- 0.79 0.001% * 0.3926% (0.74 0.02 0.02) = 0.000% QB GLU- 3 - HN THR 62 17.29 +/- 0.52 0.000% * 0.4690% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 10 chemical-shift based assignments, quality = 0.791, support = 3.37, residual support = 22.1: HB2 ASP- 63 - HN THR 62 5.23 +/- 0.43 91.669% * 96.3660% (0.79 3.37 22.12) = 99.964% kept HE3 LYS+ 33 - HN THR 62 9.55 +/- 0.69 2.940% * 0.5322% (0.74 0.02 0.02) = 0.018% HB2 ASP- 30 - HN THR 62 10.56 +/- 0.49 1.512% * 0.5715% (0.79 0.02 0.02) = 0.010% HB2 ASP- 70 - HN THR 62 11.88 +/- 0.73 0.712% * 0.5715% (0.79 0.02 0.02) = 0.005% HE2 LYS+ 33 - HN THR 62 10.66 +/- 0.73 1.465% * 0.0862% (0.12 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN THR 62 11.30 +/- 1.12 1.256% * 0.0862% (0.12 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN THR 62 17.75 +/- 0.85 0.067% * 0.6372% (0.88 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN THR 62 13.80 +/- 0.97 0.336% * 0.0862% (0.12 0.02 0.02) = 0.000% HB2 ASP- 54 - HN THR 62 20.01 +/- 0.49 0.032% * 0.5527% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN THR 62 23.43 +/- 0.73 0.013% * 0.5102% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.04 A, kept. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.662, support = 4.14, residual support = 24.1: O HB THR 41 - HN THR 41 2.61 +/- 0.38 94.968% * 95.7541% (0.66 4.14 24.15) = 99.972% kept HA VAL 39 - HN THR 41 4.48 +/- 0.60 3.879% * 0.5100% (0.73 0.02 31.73) = 0.022% HB3 SER 45 - HN THR 41 7.15 +/- 0.76 0.482% * 0.6369% (0.91 0.02 2.43) = 0.003% HA VAL 38 - HN THR 41 6.69 +/- 0.23 0.489% * 0.3606% (0.52 0.02 0.02) = 0.002% HA LYS+ 33 - HN THR 41 8.37 +/- 0.56 0.175% * 0.4120% (0.59 0.02 0.02) = 0.001% QB SER 95 - HN THR 41 15.06 +/- 1.75 0.006% * 0.4625% (0.66 0.02 0.02) = 0.000% HA LEU 68 - HN THR 41 19.65 +/- 0.36 0.001% * 0.6369% (0.91 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 41 23.48 +/- 0.88 0.000% * 0.6243% (0.89 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 41 32.63 +/- 5.59 0.000% * 0.6025% (0.86 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1091 (0.96, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.311, support = 4.77, residual support = 24.1: QG2 THR 41 - HN THR 41 3.02 +/- 0.31 97.882% * 97.5821% (0.31 4.77 24.15) = 99.980% kept QG2 VAL 43 - HN THR 41 6.10 +/- 0.42 2.117% * 0.9158% (0.70 0.02 0.02) = 0.020% HG LEU 57 - HN THR 41 20.29 +/- 0.72 0.001% * 0.7752% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 41 26.26 +/- 0.38 0.000% * 0.7268% (0.55 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.818, support = 5.14, residual support = 31.7: HB VAL 39 - HN THR 41 3.29 +/- 0.68 98.818% * 97.3919% (0.82 5.14 31.73) = 99.998% kept QB LYS+ 32 - HN THR 41 9.13 +/- 0.40 0.423% * 0.1304% (0.28 0.02 0.02) = 0.001% QB GLU- 98 - HN THR 41 13.04 +/- 2.59 0.114% * 0.4143% (0.89 0.02 0.02) = 0.000% QB GLU- 101 - HN THR 41 14.86 +/- 3.65 0.152% * 0.2903% (0.63 0.02 0.02) = 0.000% HB VAL 82 - HN THR 41 9.60 +/- 0.62 0.328% * 0.1304% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN THR 41 11.05 +/- 0.55 0.133% * 0.0652% (0.14 0.02 0.02) = 0.000% QB GLU- 89 - HN THR 41 15.95 +/- 0.56 0.015% * 0.3530% (0.76 0.02 0.02) = 0.000% QB GLU- 60 - HN THR 41 16.02 +/- 0.60 0.012% * 0.3901% (0.84 0.02 0.02) = 0.000% HG3 PRO 17 - HN THR 41 20.55 +/- 0.57 0.003% * 0.1442% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN THR 41 23.00 +/- 0.67 0.001% * 0.2903% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN THR 41 24.48 +/- 0.44 0.001% * 0.3998% (0.86 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 4.86, residual support = 24.1: O HA THR 41 - HN THR 41 2.89 +/- 0.09 99.787% * 96.1294% (0.55 4.86 24.15) = 99.999% kept HA SER 45 - HN THR 41 8.75 +/- 0.27 0.137% * 0.5652% (0.79 0.02 2.43) = 0.001% HB THR 11 - HN THR 41 11.53 +/- 0.98 0.031% * 0.4215% (0.59 0.02 0.02) = 0.000% HA TYR 100 - HN THR 41 14.69 +/- 3.32 0.016% * 0.2679% (0.37 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 41 15.58 +/- 0.49 0.004% * 0.5844% (0.82 0.02 0.02) = 0.000% HA PHE 91 - HN THR 41 16.44 +/- 0.77 0.003% * 0.5443% (0.76 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 41 15.73 +/- 1.26 0.004% * 0.3172% (0.44 0.02 0.02) = 0.000% HA MET 96 - HN THR 41 15.97 +/- 2.21 0.005% * 0.2446% (0.34 0.02 0.02) = 0.000% HA THR 14 - HN THR 41 14.41 +/- 0.78 0.007% * 0.1451% (0.20 0.02 0.02) = 0.000% HB THR 10 - HN THR 41 15.33 +/- 0.54 0.005% * 0.1289% (0.18 0.02 0.02) = 0.000% HA PRO 23 - HN THR 41 21.64 +/- 0.46 0.001% * 0.6516% (0.91 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 7.12, residual support = 42.2: T HN GLY 40 - HN THR 41 2.88 +/- 0.12 99.992% * 99.6449% (0.88 7.12 42.17) = 100.000% kept HN VAL 97 - HN THR 41 15.26 +/- 2.51 0.008% * 0.0807% (0.25 0.02 0.02) = 0.000% HN LYS+ 118 - HN THR 41 61.01 +/- 6.72 0.000% * 0.2745% (0.86 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.38, residual support = 42.2: O HA2 GLY 40 - HN THR 41 3.51 +/- 0.18 99.999% * 99.9048% (0.79 5.38 42.17) = 100.000% kept HA2 GLY 53 - HN THR 41 23.54 +/- 0.48 0.001% * 0.0952% (0.20 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 6.65, residual support = 42.2: O HA1 GLY 40 - HN THR 41 3.03 +/- 0.27 99.620% * 99.1465% (0.84 6.65 42.17) = 99.999% kept HB2 SER 45 - HN THR 41 7.86 +/- 0.47 0.376% * 0.2470% (0.70 0.02 2.43) = 0.001% HB THR 106 - HN THR 41 26.42 +/- 5.31 0.001% * 0.3168% (0.89 0.02 0.02) = 0.000% HD2 PRO 23 - HN THR 41 18.56 +/- 0.52 0.002% * 0.1449% (0.41 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 23.29 +/- 0.43 0.001% * 0.1449% (0.41 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1098 (0.85, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 6.92, residual support = 31.7: QG2 VAL 39 - HN THR 41 2.85 +/- 0.68 94.973% * 97.7439% (0.88 6.92 31.73) = 99.987% kept QD2 LEU 37 - HN THR 41 6.16 +/- 0.93 4.230% * 0.2444% (0.76 0.02 0.02) = 0.011% QG2 ILE 9 - HN THR 41 8.08 +/- 0.38 0.295% * 0.2868% (0.89 0.02 0.02) = 0.001% QG1 VAL 84 - HN THR 41 9.10 +/- 0.55 0.188% * 0.2900% (0.90 0.02 0.02) = 0.001% QG2 VAL 84 - HN THR 41 9.59 +/- 0.56 0.128% * 0.2343% (0.73 0.02 0.02) = 0.000% QD1 ILE 9 - HN THR 41 9.75 +/- 0.83 0.100% * 0.2926% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HN THR 41 10.84 +/- 0.58 0.053% * 0.2236% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HN THR 41 14.23 +/- 0.32 0.012% * 0.2624% (0.82 0.02 0.02) = 0.000% QD1 LEU 7 - HN THR 41 13.96 +/- 0.45 0.013% * 0.0903% (0.28 0.02 0.02) = 0.000% QD1 LEU 50 - HN THR 41 16.20 +/- 0.64 0.005% * 0.1540% (0.48 0.02 0.02) = 0.000% HG LEU 71 - HN THR 41 20.19 +/- 0.54 0.002% * 0.1775% (0.55 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 5.13, residual support = 31.7: T HN VAL 39 - HN THR 41 4.00 +/- 0.30 96.014% * 98.5690% (0.84 5.13 31.73) = 99.995% kept T HN ASP- 83 - HN THR 41 7.07 +/- 0.53 3.757% * 0.1038% (0.23 0.02 0.02) = 0.004% HN MET 102 - HN THR 41 17.12 +/- 3.91 0.070% * 0.3180% (0.70 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 41 15.63 +/- 3.55 0.116% * 0.1038% (0.23 0.02 0.02) = 0.000% HN LEU 28 - HN THR 41 17.53 +/- 0.45 0.015% * 0.3609% (0.79 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 19.23 +/- 3.84 0.022% * 0.0823% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HN THR 41 23.08 +/- 0.68 0.003% * 0.3021% (0.66 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 22.94 +/- 0.70 0.003% * 0.0563% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 43.41 +/- 5.90 0.000% * 0.1038% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.75, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.729, support = 0.0163, residual support = 0.0163: HB2 LEU 37 - HN THR 41 7.29 +/- 0.56 54.676% * 14.1065% (0.89 0.02 0.02) = 81.551% kept HG LEU 37 - HN THR 41 7.96 +/- 0.59 32.550% * 2.8481% (0.18 0.02 0.02) = 9.802% HD2 LYS+ 34 - HN THR 41 12.26 +/- 0.64 2.466% * 14.2641% (0.90 0.02 0.02) = 3.719% HD2 LYS+ 33 - HN THR 41 10.59 +/- 0.67 6.353% * 3.5885% (0.23 0.02 0.02) = 2.411% QG2 THR 10 - HN THR 41 13.02 +/- 0.42 1.859% * 4.7816% (0.30 0.02 0.02) = 0.940% QD1 LEU 71 - HN THR 41 16.65 +/- 1.52 0.457% * 10.9984% (0.70 0.02 0.02) = 0.531% QB ARG+ 78 - HN THR 41 16.78 +/- 0.52 0.407% * 12.0208% (0.76 0.02 0.02) = 0.517% HB3 LEU 71 - HN THR 41 19.81 +/- 0.45 0.140% * 14.1065% (0.89 0.02 0.02) = 0.209% HB2 LEU 61 - HN THR 41 14.38 +/- 0.70 0.981% * 1.9477% (0.12 0.02 0.02) = 0.202% HB3 LYS+ 58 - HN THR 41 21.29 +/- 0.72 0.094% * 9.8141% (0.62 0.02 0.02) = 0.097% QB LYS+ 109 - HN THR 41 31.63 +/- 5.22 0.017% * 11.5238% (0.73 0.02 0.02) = 0.021% Distance limit 5.31 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 4.22, residual support = 23.0: T HN THR 42 - HN THR 41 1.98 +/- 0.32 99.992% * 99.3857% (0.63 4.22 23.01) = 100.000% kept HN LYS+ 34 - HN THR 41 10.03 +/- 0.43 0.008% * 0.6143% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (2.18, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.816, support = 2.31, residual support = 3.87: HB2 GLU- 36 - HN THR 41 4.74 +/- 1.04 51.159% * 92.6566% (0.82 2.31 3.88) = 99.808% kept HG3 GLU- 36 - HN THR 41 4.66 +/- 1.01 48.087% * 0.1770% (0.18 0.02 3.88) = 0.179% QG GLU- 101 - HN THR 41 15.36 +/- 3.82 0.310% * 0.8459% (0.86 0.02 0.02) = 0.006% QG GLU- 98 - HN THR 41 13.25 +/- 3.12 0.191% * 0.8765% (0.89 0.02 0.02) = 0.004% HB ILE 48 - HN THR 41 11.77 +/- 0.79 0.156% * 0.6142% (0.63 0.02 0.02) = 0.002% QG GLU- 89 - HN THR 41 14.06 +/- 0.66 0.060% * 0.6834% (0.70 0.02 0.02) = 0.001% HG LEU 68 - HN THR 41 18.15 +/- 0.81 0.010% * 0.6834% (0.70 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 41 19.16 +/- 0.67 0.008% * 0.7757% (0.79 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 41 18.49 +/- 0.46 0.009% * 0.6834% (0.70 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 41 19.26 +/- 0.62 0.007% * 0.7757% (0.79 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 41 26.85 +/- 1.52 0.001% * 0.6142% (0.63 0.02 0.02) = 0.000% HG3 GLU- 3 - HN THR 41 26.76 +/- 0.96 0.001% * 0.6142% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.14 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.31, residual support = 44.7: O QB ASN 88 - HD21 ASN 88 2.64 +/- 0.51 99.996% * 98.8266% (0.81 3.31 44.66) = 100.000% kept HG2 GLU- 36 - HD21 ASN 88 15.87 +/- 0.74 0.004% * 0.4940% (0.67 0.02 0.02) = 0.000% HB2 ASP- 6 - HD21 ASN 88 23.23 +/- 0.66 0.000% * 0.5797% (0.79 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 24.14 +/- 0.87 0.000% * 0.0997% (0.14 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1106 (0.85, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.535, support = 0.863, residual support = 2.35: QG1 VAL 84 - HD21 ASN 88 4.90 +/- 1.10 62.656% * 44.6631% (0.84 1.35 3.67) = 64.072% kept QG2 VAL 84 - HD21 ASN 88 5.69 +/- 0.80 30.986% * 50.5134% (0.61 2.10 3.67) = 35.837% QG2 VAL 39 - HD21 ASN 88 7.32 +/- 0.61 5.216% * 0.6288% (0.79 0.02 0.02) = 0.075% QG2 ILE 9 - HD21 ASN 88 10.15 +/- 0.51 0.615% * 0.6472% (0.81 0.02 0.02) = 0.009% QD1 ILE 9 - HD21 ASN 88 12.92 +/- 0.46 0.147% * 0.6872% (0.87 0.02 0.02) = 0.002% QG2 ILE 79 - HD21 ASN 88 11.98 +/- 0.74 0.221% * 0.4535% (0.57 0.02 0.02) = 0.002% QD2 LEU 37 - HD21 ASN 88 14.89 +/- 0.63 0.065% * 0.6472% (0.81 0.02 0.02) = 0.001% QD1 LEU 50 - HD21 ASN 88 16.10 +/- 1.03 0.039% * 0.4535% (0.57 0.02 0.02) = 0.000% QD1 LEU 68 - HD21 ASN 88 18.08 +/- 0.75 0.019% * 0.6766% (0.85 0.02 0.02) = 0.000% QD1 LEU 7 - HD21 ASN 88 16.67 +/- 0.81 0.031% * 0.2882% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HD21 ASN 88 23.16 +/- 1.22 0.004% * 0.3413% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.24 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 44.7: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 100.000% * 99.0615% (0.77 3.00 44.66) = 100.000% kept HN GLY 59 - HD21 ASN 88 16.63 +/- 1.43 0.000% * 0.5528% (0.64 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 18.63 +/- 0.74 0.000% * 0.2350% (0.27 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 18.58 +/- 0.95 0.000% * 0.1507% (0.17 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 0.75, residual support = 3.71: QB ALA 13 - HD21 ASN 88 4.51 +/- 0.56 99.084% * 87.6233% (0.81 0.75 3.71) = 99.976% kept QG2 THR 10 - HD21 ASN 88 11.08 +/- 0.62 0.675% * 2.5311% (0.88 0.02 0.02) = 0.020% HG2 ARG+ 78 - HD21 ASN 88 15.53 +/- 1.50 0.107% * 1.5353% (0.54 0.02 0.02) = 0.002% HG13 ILE 9 - HD21 ASN 88 15.17 +/- 0.62 0.086% * 1.8381% (0.64 0.02 0.02) = 0.002% HG2 LYS+ 58 - HD21 ASN 88 18.63 +/- 1.24 0.032% * 2.1143% (0.74 0.02 0.02) = 0.001% QB ALA 65 - HD21 ASN 88 21.63 +/- 0.89 0.011% * 0.7813% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 88 28.70 +/- 1.13 0.002% * 1.7387% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 66 - HD21 ASN 88 29.09 +/- 1.21 0.002% * 1.8381% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.834, support = 3.61, residual support = 44.6: T HN ASN 88 - HD21 ASN 88 3.33 +/- 1.51 79.253% * 96.1100% (0.84 3.62 44.66) = 99.854% kept HN ASP- 83 - HD21 ASN 88 4.99 +/- 0.49 19.934% * 0.5419% (0.85 0.02 4.17) = 0.142% HN THR 11 - HD21 ASN 88 9.46 +/- 0.52 0.695% * 0.3857% (0.61 0.02 0.02) = 0.004% HN VAL 39 - HD21 ASN 88 12.90 +/- 0.64 0.071% * 0.1733% (0.27 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 88 17.71 +/- 3.89 0.018% * 0.5419% (0.85 0.02 0.02) = 0.000% T HN GLN 56 - HD21 ASN 88 18.04 +/- 1.10 0.017% * 0.2954% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 88 24.64 +/- 6.29 0.002% * 0.5312% (0.84 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 88 22.40 +/- 1.00 0.004% * 0.2108% (0.33 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 22.50 +/- 5.91 0.005% * 0.1111% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 88 31.76 +/- 0.84 0.000% * 0.5566% (0.87 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 43.28 +/- 6.81 0.000% * 0.5419% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 1.03, residual support = 3.05: HB3 ASP- 83 - HD21 ASN 88 6.65 +/- 0.38 5.261% * 96.9960% (0.77 1.41 4.17) = 73.118% kept HB3 ASP- 90 - HD21 ASN 88 3.90 +/- 0.47 94.736% * 1.9804% (0.12 0.18 1.79) = 26.882% HG3 MET 26 - HD21 ASN 88 23.57 +/- 1.10 0.002% * 1.0236% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.15 A, eliminated. Peak unassigned. Peak 1118 (3.89, 7.62, 112.95 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 45 - HD21 ASN 88 10.26 +/- 0.78 26.460% * 12.5874% (0.67 0.02 0.02) = 43.616% HB THR 41 - HD21 ASN 88 10.09 +/- 1.97 37.269% * 5.0836% (0.27 0.02 0.02) = 24.811% HA VAL 39 - HD21 ASN 88 11.05 +/- 0.65 17.587% * 6.1816% (0.33 0.02 0.02) = 14.237% QB SER 95 - HD21 ASN 88 11.93 +/- 1.79 14.912% * 5.0836% (0.27 0.02 0.02) = 9.927% HA VAL 38 - HD21 ASN 88 15.56 +/- 0.64 2.200% * 15.5806% (0.84 0.02 0.02) = 4.488% HA LYS+ 33 - HD21 ASN 88 17.57 +/- 0.85 1.047% * 16.1445% (0.87 0.02 0.02) = 2.213% HA LEU 68 - HD21 ASN 88 22.68 +/- 1.11 0.246% * 12.5874% (0.67 0.02 0.02) = 0.406% HB3 SER 27 - HD21 ASN 88 24.50 +/- 0.96 0.149% * 6.7713% (0.36 0.02 0.02) = 0.132% HB3 SER 67 - HD21 ASN 88 27.81 +/- 1.21 0.071% * 10.6550% (0.57 0.02 0.02) = 0.099% HA1 GLY 108 - HD21 ASN 88 32.83 +/- 6.84 0.059% * 9.3249% (0.50 0.02 0.02) = 0.073% Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.31, residual support = 44.7: O QB ASN 88 - HD22 ASN 88 3.06 +/- 0.46 99.988% * 99.1591% (0.87 3.31 44.66) = 100.000% kept HG2 GLU- 36 - HD22 ASN 88 14.76 +/- 0.79 0.012% * 0.2328% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HD22 ASN 88 23.37 +/- 0.58 0.001% * 0.6081% (0.88 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.0, residual support = 44.7: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 99.999% * 98.2316% (0.81 3.00 44.66) = 100.000% kept HN PHE 16 - HD22 ASN 88 13.03 +/- 0.55 0.001% * 0.4134% (0.51 0.02 0.02) = 0.000% T HN TYR 77 - HD22 ASN 88 22.08 +/- 0.66 0.000% * 0.5847% (0.72 0.02 0.02) = 0.000% HE21 GLN 56 - HD22 ASN 88 22.65 +/- 1.00 0.000% * 0.3274% (0.40 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 26.13 +/- 0.75 0.000% * 0.4429% (0.55 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1123 (0.84, 6.92, 112.94 ppm): 12 chemical-shift based assignments, quality = 0.54, support = 1.14, residual support = 2.28: QG1 VAL 84 - HD22 ASN 88 4.43 +/- 1.05 62.743% * 41.3601% (0.87 1.84 3.67) = 62.211% kept QG2 VAL 84 - HD22 ASN 88 5.18 +/- 0.63 28.298% * 55.5588% (0.87 2.47 3.67) = 37.691% QG2 VAL 39 - HD22 ASN 88 6.41 +/- 0.71 8.104% * 0.4622% (0.89 0.02 0.02) = 0.090% QG2 ILE 9 - HD22 ASN 88 9.91 +/- 0.53 0.432% * 0.4571% (0.88 0.02 0.02) = 0.005% QG2 ILE 79 - HD22 ASN 88 11.95 +/- 0.60 0.135% * 0.4411% (0.85 0.02 0.02) = 0.001% QD1 ILE 9 - HD22 ASN 88 12.68 +/- 0.53 0.100% * 0.4305% (0.83 0.02 0.02) = 0.001% QD2 LEU 37 - HD22 ASN 88 14.00 +/- 0.76 0.059% * 0.2828% (0.55 0.02 0.02) = 0.000% QD2 LEU 61 - HD22 ASN 88 13.39 +/- 1.11 0.070% * 0.0817% (0.16 0.02 0.02) = 0.000% QD1 LEU 68 - HD22 ASN 88 17.80 +/- 0.47 0.013% * 0.3203% (0.62 0.02 0.02) = 0.000% QD1 LEU 50 - HD22 ASN 88 16.27 +/- 0.89 0.021% * 0.1439% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HD22 ASN 88 16.56 +/- 0.61 0.020% * 0.0720% (0.14 0.02 0.02) = 0.000% HG LEU 71 - HD22 ASN 88 22.93 +/- 0.87 0.003% * 0.3895% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.13 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 3.61, residual support = 44.6: T HN ASN 88 - HD22 ASN 88 3.27 +/- 0.88 71.081% * 96.7784% (0.83 3.62 44.66) = 99.852% kept T HN ASP- 83 - HD22 ASN 88 3.88 +/- 0.61 28.743% * 0.3515% (0.55 0.02 4.17) = 0.147% HN THR 11 - HD22 ASN 88 9.88 +/- 0.55 0.156% * 0.5743% (0.89 0.02 0.02) = 0.001% HN GLU- 101 - HD22 ASN 88 16.79 +/- 3.84 0.012% * 0.3515% (0.55 0.02 0.02) = 0.000% T HN ASP- 104 - HD22 ASN 88 21.88 +/- 5.66 0.002% * 0.3281% (0.51 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 88 24.13 +/- 5.86 0.001% * 0.5349% (0.83 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 88 18.91 +/- 0.87 0.003% * 0.1015% (0.16 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 88 31.62 +/- 0.64 0.000% * 0.4840% (0.75 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 29.45 +/- 0.65 0.000% * 0.1445% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 42.97 +/- 6.33 0.000% * 0.3515% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.41, residual support = 4.17: HB3 ASP- 83 - HD22 ASN 88 5.20 +/- 0.40 99.985% * 99.0941% (0.65 2.41 4.17) = 100.000% kept HG3 MET 26 - HD22 ASN 88 22.98 +/- 0.75 0.015% * 0.9059% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.438, support = 1.5, residual support = 12.0: HD22 ASN 12 - HD22 ASN 88 3.21 +/- 0.77 98.560% * 92.7295% (0.44 1.50 11.98) = 99.977% kept HN THR 14 - HD22 ASN 88 8.09 +/- 0.71 0.964% * 1.2369% (0.44 0.02 0.02) = 0.013% HN THR 41 - HD22 ASN 88 10.52 +/- 0.99 0.271% * 2.4907% (0.88 0.02 0.02) = 0.007% QE PHE 16 - HD22 ASN 88 11.22 +/- 1.44 0.171% * 1.1392% (0.40 0.02 0.02) = 0.002% HN VAL 38 - HD22 ASN 88 13.90 +/- 0.77 0.034% * 2.4037% (0.85 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.83, residual support = 88.5: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 99.996% * 99.0064% (0.87 2.83 88.47) = 100.000% kept QD TYR 100 - HD21 ASN 29 23.21 +/- 6.99 0.004% * 0.6741% (0.84 0.02 0.02) = 0.000% QD TYR 107 - HD21 ASN 29 35.75 +/- 9.09 0.000% * 0.3195% (0.40 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 4.0, residual support = 88.5: O QB ASN 29 - HD21 ASN 29 2.13 +/- 0.03 99.779% * 97.3823% (0.88 4.00 88.47) = 100.000% kept HE2 LYS+ 32 - HD21 ASN 29 7.05 +/- 1.35 0.210% * 0.1354% (0.25 0.02 8.51) = 0.000% HB3 ASP- 70 - HD21 ASN 29 10.68 +/- 0.77 0.007% * 0.1661% (0.30 0.02 0.02) = 0.000% QE LYS+ 99 - HD21 ASN 29 22.66 +/- 5.82 0.002% * 0.4858% (0.88 0.02 0.02) = 0.000% HB3 TYR 5 - HD21 ASN 29 15.15 +/- 0.44 0.001% * 0.2002% (0.36 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 18.20 +/- 0.29 0.000% * 0.3150% (0.57 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 26.17 +/- 6.79 0.000% * 0.1503% (0.27 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 19.71 +/- 0.76 0.000% * 0.4067% (0.74 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 20.25 +/- 0.39 0.000% * 0.4826% (0.87 0.02 0.02) = 0.000% HB3 ASP- 93 - HD21 ASN 29 26.01 +/- 2.54 0.000% * 0.2757% (0.50 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 3.84, residual support = 88.3: HA ASN 29 - HD21 ASN 29 3.92 +/- 0.13 68.841% * 97.5361% (0.84 3.85 88.47) = 99.767% kept HA ALA 65 - HD21 ASN 29 4.53 +/- 0.12 28.942% * 0.5071% (0.84 0.02 25.34) = 0.218% HA LYS+ 66 - HD21 ASN 29 7.16 +/- 0.34 1.871% * 0.4808% (0.79 0.02 0.02) = 0.013% HB2 SER 67 - HD21 ASN 29 9.85 +/- 0.53 0.282% * 0.3893% (0.64 0.02 0.02) = 0.002% HA LYS+ 69 - HD21 ASN 29 13.40 +/- 0.33 0.043% * 0.4478% (0.74 0.02 0.02) = 0.000% HA VAL 4 - HD21 ASN 29 16.45 +/- 0.39 0.012% * 0.1655% (0.27 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 29 18.60 +/- 0.67 0.006% * 0.2204% (0.36 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 29 23.23 +/- 0.46 0.002% * 0.1194% (0.20 0.02 0.02) = 0.000% HA SER 95 - HD21 ASN 29 26.27 +/- 3.15 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 9.1, residual support = 103.0: HA1 GLY 64 - HD21 ASN 29 2.12 +/- 0.24 99.953% * 98.6490% (0.67 9.10 102.98) = 100.000% kept HA LEU 68 - HD21 ASN 29 9.22 +/- 0.32 0.018% * 0.0438% (0.14 0.02 0.02) = 0.000% HB3 SER 67 - HD21 ASN 29 10.04 +/- 0.44 0.011% * 0.0631% (0.20 0.02 0.02) = 0.000% HA LEU 31 - HD21 ASN 29 9.37 +/- 0.25 0.016% * 0.0438% (0.14 0.02 9.30) = 0.000% HB THR 41 - HD21 ASN 29 18.43 +/- 0.51 0.000% * 0.1492% (0.46 0.02 0.02) = 0.000% QB SER 103 - HD21 ASN 29 28.89 +/- 6.77 0.000% * 0.2618% (0.81 0.02 0.02) = 0.000% HA VAL 39 - HD21 ASN 29 18.76 +/- 0.43 0.000% * 0.1272% (0.40 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 17.52 +/- 0.43 0.000% * 0.0438% (0.14 0.02 0.02) = 0.000% QB SER 95 - HD21 ASN 29 22.93 +/- 2.90 0.000% * 0.1492% (0.46 0.02 0.02) = 0.000% HD2 PRO 17 - HD21 ASN 29 28.34 +/- 0.47 0.000% * 0.2737% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - HD21 ASN 29 42.54 +/-10.98 0.000% * 0.0789% (0.25 0.02 0.02) = 0.000% QB SER 113 - HD21 ASN 29 50.81 +/-10.33 0.000% * 0.1166% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.765, support = 3.81, residual support = 25.3: QB ALA 65 - HD21 ASN 29 5.34 +/- 0.06 70.062% * 97.5328% (0.77 3.81 25.34) = 99.950% kept HG LEU 28 - HD21 ASN 29 6.45 +/- 0.72 26.305% * 0.0911% (0.14 0.02 77.30) = 0.035% HG3 LYS+ 66 - HD21 ASN 29 9.57 +/- 0.37 2.145% * 0.2873% (0.43 0.02 0.02) = 0.009% HG2 LYS+ 66 - HD21 ASN 29 10.35 +/- 0.30 1.325% * 0.2647% (0.40 0.02 0.02) = 0.005% QG2 THR 10 - HD21 ASN 29 17.23 +/- 0.32 0.062% * 0.5830% (0.87 0.02 0.02) = 0.001% HB2 ARG+ 74 - HD21 ASN 29 19.04 +/- 0.59 0.034% * 0.5584% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 29 17.78 +/- 0.70 0.052% * 0.2014% (0.30 0.02 0.02) = 0.000% QB ALA 13 - HD21 ASN 29 21.91 +/- 0.69 0.015% * 0.1472% (0.22 0.02 0.02) = 0.000% QG LYS+ 119 - HD21 ASN 29 67.41 +/-10.06 0.000% * 0.3342% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.57, residual support = 88.5: T HN ASN 29 - HD21 ASN 29 2.65 +/- 0.34 100.000% *100.0000% (0.84 6.57 88.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 8.7, residual support = 103.0: HA2 GLY 64 - HD21 ASN 29 3.00 +/- 0.48 100.000% *100.0000% (0.88 8.70 102.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.83, residual support = 88.5: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 2.83 88.47) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.38, residual support = 88.5: O QB ASN 29 - HD22 ASN 29 3.28 +/- 0.02 97.584% * 96.9495% (0.87 3.38 88.47) = 99.995% kept HE2 LYS+ 32 - HD22 ASN 29 7.95 +/- 1.43 2.268% * 0.1775% (0.27 0.02 8.51) = 0.004% HB3 ASP- 70 - HD22 ASN 29 10.40 +/- 0.94 0.115% * 0.2158% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - HD22 ASN 29 23.44 +/- 5.84 0.010% * 0.5699% (0.87 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 15.12 +/- 0.99 0.011% * 0.2158% (0.33 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 19.58 +/- 1.29 0.002% * 0.4604% (0.70 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 20.25 +/- 0.92 0.002% * 0.5636% (0.86 0.02 0.02) = 0.000% HB3 HIS 80 - HD22 ASN 29 18.88 +/- 0.55 0.003% * 0.3488% (0.53 0.02 0.02) = 0.000% QB MET 102 - HD22 ASN 29 26.84 +/- 6.83 0.005% * 0.1961% (0.30 0.02 0.02) = 0.000% HB3 ASP- 93 - HD22 ASN 29 26.96 +/- 2.48 0.000% * 0.3025% (0.46 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.428, support = 2.38, residual support = 15.5: HA ALA 65 - HD22 ASN 29 4.47 +/- 0.29 55.346% * 50.3429% (0.70 3.90 25.34) = 60.994% kept HA ASN 29 - HD22 ASN 29 4.83 +/- 0.32 36.802% * 48.3515% (0.88 3.00 88.47) = 38.954% HA LYS+ 66 - HD22 ASN 29 6.65 +/- 1.08 6.868% * 0.3195% (0.87 0.02 0.02) = 0.048% HB2 SER 67 - HD22 ASN 29 9.37 +/- 1.37 0.857% * 0.1696% (0.46 0.02 0.02) = 0.003% HA LYS+ 69 - HD22 ASN 29 13.20 +/- 0.95 0.086% * 0.3111% (0.85 0.02 0.02) = 0.001% HA ASP- 75 - HD22 ASN 29 18.58 +/- 1.13 0.011% * 0.1955% (0.53 0.02 0.02) = 0.000% HA VAL 4 - HD22 ASN 29 16.12 +/- 1.30 0.027% * 0.0565% (0.15 0.02 0.02) = 0.000% HA ASP- 55 - HD22 ASN 29 23.76 +/- 0.59 0.002% * 0.1210% (0.33 0.02 0.02) = 0.000% HA SER 95 - HD22 ASN 29 27.23 +/- 2.99 0.001% * 0.1325% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 8.85, residual support = 103.0: HA1 GLY 64 - HD22 ASN 29 3.20 +/- 0.42 99.484% * 98.9067% (0.76 8.85 102.98) = 100.000% kept HB3 SER 67 - HD22 ASN 29 9.54 +/- 1.31 0.303% * 0.0398% (0.14 0.02 0.02) = 0.000% HA LEU 31 - HD22 ASN 29 9.62 +/- 0.62 0.205% * 0.0574% (0.20 0.02 9.30) = 0.000% QB SER 103 - HD22 ASN 29 29.54 +/- 6.79 0.001% * 0.2526% (0.86 0.02 0.02) = 0.000% HB THR 41 - HD22 ASN 29 19.20 +/- 0.82 0.003% * 0.1060% (0.36 0.02 0.02) = 0.000% HA VAL 39 - HD22 ASN 29 19.45 +/- 0.36 0.002% * 0.0879% (0.30 0.02 0.02) = 0.000% QB SER 95 - HD22 ASN 29 23.77 +/- 2.62 0.001% * 0.1060% (0.36 0.02 0.02) = 0.000% HD2 PRO 17 - HD22 ASN 29 28.81 +/- 0.47 0.000% * 0.2572% (0.87 0.02 0.02) = 0.000% HA1 GLY 108 - HD22 ASN 29 43.17 +/-10.94 0.001% * 0.0510% (0.17 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 51.27 +/-10.53 0.000% * 0.1356% (0.46 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 3.72, residual support = 25.3: QB ALA 65 - HD22 ASN 29 5.42 +/- 0.15 75.962% * 97.1336% (0.64 3.72 25.34) = 99.935% kept HG LEU 28 - HD22 ASN 29 7.10 +/- 0.62 17.030% * 0.1794% (0.22 0.02 77.30) = 0.041% HG3 LYS+ 66 - HD22 ASN 29 9.08 +/- 1.11 4.480% * 0.2454% (0.30 0.02 0.02) = 0.015% HG2 LYS+ 66 - HD22 ASN 29 9.95 +/- 0.92 2.353% * 0.2220% (0.27 0.02 0.02) = 0.007% QG2 THR 10 - HD22 ASN 29 17.67 +/- 0.26 0.064% * 0.7083% (0.86 0.02 0.02) = 0.001% HB2 ARG+ 74 - HD22 ASN 29 19.06 +/- 0.97 0.043% * 0.7178% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 29 18.22 +/- 0.73 0.054% * 0.1602% (0.20 0.02 0.02) = 0.000% QB ALA 13 - HD22 ASN 29 22.57 +/- 0.79 0.015% * 0.1110% (0.14 0.02 0.02) = 0.000% QG LYS+ 119 - HD22 ASN 29 67.87 +/-10.38 0.000% * 0.5224% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 5.94, residual support = 88.5: T HN ASN 29 - HD22 ASN 29 3.26 +/- 0.57 100.000% *100.0000% (0.64 5.94 88.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 8.62, residual support = 103.0: HA2 GLY 64 - HD22 ASN 29 3.61 +/- 0.41 100.000% *100.0000% (0.87 8.62 102.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.868, support = 5.33, residual support = 102.9: HN GLY 64 - HD22 ASN 29 5.34 +/- 0.24 79.208% * 97.6705% (0.87 5.33 102.98) = 99.903% kept HN LEU 31 - HD22 ASN 29 6.91 +/- 0.70 20.724% * 0.3623% (0.86 0.02 9.30) = 0.097% T HN LYS+ 99 - HD22 ASN 29 26.92 +/- 5.55 0.023% * 0.3206% (0.76 0.02 0.02) = 0.000% HN GLY 86 - HD22 ASN 29 22.89 +/- 1.29 0.013% * 0.3663% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD22 ASN 29 24.53 +/- 1.41 0.009% * 0.3688% (0.87 0.02 0.02) = 0.000% T HN MET 96 - HD22 ASN 29 26.63 +/- 3.39 0.008% * 0.3412% (0.81 0.02 0.02) = 0.000% HN GLY 108 - HD22 ASN 29 42.46 +/-10.52 0.004% * 0.3206% (0.76 0.02 0.02) = 0.000% T HN TYR 107 - HD22 ASN 29 39.64 +/-10.49 0.010% * 0.1028% (0.24 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 56.61 +/-11.37 0.000% * 0.0647% (0.15 0.02 0.02) = 0.000% HN ARG+ 115 - HD22 ASN 29 62.33 +/-11.41 0.000% * 0.0823% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 5.74, residual support = 15.7: HB3 ASP- 6 - HN GLY 76 3.21 +/- 0.65 99.978% * 91.9886% (0.15 5.74 15.75) = 100.000% kept HB3 ASP- 70 - HN GLY 76 15.93 +/- 0.41 0.011% * 1.7674% (0.84 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLY 76 19.53 +/- 0.80 0.003% * 1.8151% (0.87 0.02 0.02) = 0.000% QB ASN 29 - HN GLY 76 17.73 +/- 0.30 0.006% * 0.4077% (0.19 0.02 0.02) = 0.000% QB MET 102 - HN GLY 76 30.82 +/- 3.59 0.000% * 1.7951% (0.86 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 76 34.60 +/- 4.44 0.000% * 1.1108% (0.53 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLY 76 28.43 +/- 3.33 0.000% * 0.3624% (0.17 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 76 50.91 +/- 5.47 0.000% * 0.7529% (0.36 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 3.3, residual support = 17.1: O HA2 GLY 76 - HN GLY 76 2.93 +/- 0.01 99.964% * 97.9444% (0.87 3.30 17.10) = 100.000% kept HD3 PRO 23 - HN GLY 76 11.43 +/- 0.36 0.029% * 0.5916% (0.87 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 76 17.35 +/- 0.41 0.002% * 0.4531% (0.67 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 18.67 +/- 0.39 0.002% * 0.1478% (0.22 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 18.63 +/- 0.51 0.002% * 0.1320% (0.19 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 18.95 +/- 0.24 0.001% * 0.1038% (0.15 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 24.78 +/- 0.82 0.000% * 0.4952% (0.73 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 25.34 +/- 0.85 0.000% * 0.1320% (0.19 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.3, residual support = 17.1: O HA1 GLY 76 - HN GLY 76 2.33 +/- 0.01 99.983% * 97.1701% (0.87 3.30 17.10) = 100.000% kept HA THR 2 - HN GLY 76 12.37 +/- 0.43 0.005% * 0.5895% (0.87 0.02 0.02) = 0.000% HB THR 2 - HN GLY 76 13.29 +/- 1.19 0.004% * 0.3814% (0.57 0.02 0.02) = 0.000% HA GLU- 3 - HN GLY 76 11.15 +/- 0.24 0.008% * 0.0798% (0.12 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 20.94 +/- 0.46 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 27.95 +/- 0.25 0.000% * 0.5114% (0.76 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 29.11 +/- 1.17 0.000% * 0.3814% (0.57 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 26.82 +/- 0.60 0.000% * 0.1820% (0.27 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 76 32.80 +/- 3.22 0.000% * 0.3814% (0.57 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 27.97 +/- 0.62 0.000% * 0.1032% (0.15 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 69.33 +/- 6.92 0.000% * 0.1167% (0.17 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 4.53, residual support = 8.39: O HA ASP- 75 - HN GLY 76 2.29 +/- 0.03 99.983% * 97.9029% (0.87 4.53 8.39) = 100.000% kept HA LYS+ 69 - HN GLY 76 10.35 +/- 0.40 0.012% * 0.3643% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HN GLY 76 12.77 +/- 0.33 0.003% * 0.3784% (0.76 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 76 18.25 +/- 0.34 0.000% * 0.2996% (0.60 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLY 76 18.69 +/- 0.38 0.000% * 0.3334% (0.67 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 18.89 +/- 0.22 0.000% * 0.1956% (0.39 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 21.16 +/- 0.33 0.000% * 0.1346% (0.27 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 33.96 +/- 2.18 0.000% * 0.3912% (0.78 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1168 (0.80, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.73, support = 5.29, residual support = 16.4: QD2 LEU 7 - HN GLY 76 3.20 +/- 0.31 99.889% * 99.2703% (0.73 5.29 16.39) = 100.000% kept QD2 LEU 61 - HN GLY 76 11.10 +/- 0.28 0.063% * 0.3265% (0.63 0.02 0.02) = 0.000% QD2 LEU 28 - HN GLY 76 11.81 +/- 0.60 0.048% * 0.4032% (0.78 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 6.37, residual support = 36.2: T HN TYR 77 - HN GLY 76 2.31 +/- 0.11 98.113% * 99.2125% (0.87 6.37 36.20) = 99.994% kept T HN ASP- 75 - HN GLY 76 4.48 +/- 0.08 1.883% * 0.2945% (0.83 0.02 8.39) = 0.006% HE21 GLN 56 - HN GLY 76 13.56 +/- 1.21 0.003% * 0.2600% (0.73 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 17.37 +/- 0.61 0.001% * 0.0693% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 23.18 +/- 0.83 0.000% * 0.1638% (0.46 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 4.35, residual support = 16.4: HA LEU 7 - HN GLY 76 4.08 +/- 0.24 99.740% * 99.5381% (0.83 4.35 16.39) = 99.999% kept HA PHE 51 - HN GLY 76 11.27 +/- 0.23 0.238% * 0.3872% (0.70 0.02 0.02) = 0.001% HA THR 11 - HN GLY 76 16.72 +/- 0.17 0.022% * 0.0746% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 3.54, residual support = 36.2: QB TYR 77 - HN GLY 76 3.88 +/- 0.09 92.002% * 98.7860% (0.87 3.54 36.20) = 99.967% kept HA ARG+ 74 - HN GLY 76 6.25 +/- 0.17 5.355% * 0.2942% (0.46 0.02 2.93) = 0.017% HD2 ARG+ 74 - HN GLY 76 7.42 +/- 0.94 2.608% * 0.5580% (0.87 0.02 2.93) = 0.016% HB2 HIS 80 - HN GLY 76 14.45 +/- 0.20 0.035% * 0.3618% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.58, residual support = 15.7: HB2 ASP- 6 - HN GLY 76 3.12 +/- 0.38 99.997% * 99.3910% (0.87 4.58 15.75) = 100.000% kept QB ASN 88 - HN GLY 76 22.18 +/- 0.69 0.001% * 0.4290% (0.86 0.02 0.02) = 0.000% HG2 GLU- 36 - HN GLY 76 19.46 +/- 0.90 0.002% * 0.1799% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 62 - HN GLY 76 19.32 +/- 0.31 37.885% * 16.8170% (0.57 0.02 0.02) = 41.077% HA ALA 13 - HN GLY 76 22.47 +/- 0.47 15.282% * 23.9974% (0.81 0.02 0.02) = 23.644% HA THR 14 - HN GLY 76 20.37 +/- 0.67 27.687% * 8.0236% (0.27 0.02 0.02) = 14.323% HA ASP- 44 - HN GLY 76 25.09 +/- 0.41 7.953% * 25.0880% (0.84 0.02 0.02) = 12.864% HA ASP- 90 - HN GLY 76 24.86 +/- 0.96 8.529% * 12.6537% (0.43 0.02 0.02) = 6.959% HA MET 102 - HN GLY 76 35.04 +/- 3.61 1.263% * 8.8675% (0.30 0.02 0.02) = 0.722% HA MET 96 - HN GLY 76 34.04 +/- 2.35 1.401% * 4.5527% (0.15 0.02 0.02) = 0.411% Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.577, support = 2.61, residual support = 11.2: HG LEU 7 - HN GLY 76 5.81 +/- 0.34 58.195% * 51.7826% (0.84 3.82 16.39) = 68.430% kept HB2 LEU 7 - HN GLY 76 6.50 +/- 0.21 30.056% * 46.2156% (0.87 3.30 16.39) = 31.542% QG2 THR 10 - HN GLY 76 8.96 +/- 0.11 4.365% * 0.1643% (0.51 0.02 0.02) = 0.016% HB VAL 73 - HN GLY 76 8.43 +/- 0.50 6.489% * 0.0492% (0.15 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN GLY 76 12.67 +/- 0.34 0.547% * 0.2808% (0.87 0.02 0.02) = 0.003% HG2 LYS+ 34 - HN GLY 76 15.16 +/- 0.69 0.190% * 0.1054% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN GLY 76 16.87 +/- 0.35 0.098% * 0.0867% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN GLY 76 19.12 +/- 0.46 0.047% * 0.1590% (0.49 0.02 0.02) = 0.000% QD LYS+ 92 - HN GLY 76 26.10 +/- 1.51 0.008% * 0.2040% (0.63 0.02 0.02) = 0.000% QD LYS+ 99 - HN GLY 76 28.90 +/- 3.15 0.005% * 0.2346% (0.73 0.02 0.02) = 0.000% QB LYS+ 118 - HN GLY 76 66.99 +/- 6.19 0.000% * 0.2593% (0.81 0.02 0.02) = 0.000% QD LYS+ 119 - HN GLY 76 71.11 +/- 6.43 0.000% * 0.2437% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HN GLY 76 75.00 +/- 6.32 0.000% * 0.2147% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 0.36 A, eliminated. Peak unassigned. Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.78, residual support = 36.2: QD TYR 77 - HN GLY 76 4.54 +/- 0.39 96.248% * 98.3958% (0.57 3.79 36.20) = 99.975% kept QD TYR 22 - HN GLY 76 8.00 +/- 0.24 3.660% * 0.6435% (0.70 0.02 0.02) = 0.025% HN GLY 59 - HN GLY 76 14.95 +/- 0.38 0.086% * 0.2004% (0.22 0.02 0.02) = 0.000% HD22 ASN 88 - HN GLY 76 23.42 +/- 0.65 0.006% * 0.7602% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 4.72, residual support = 8.85: QD TYR 5 - HN GLY 76 5.54 +/- 0.15 97.633% * 99.5782% (0.84 4.72 8.85) = 99.990% kept QD PHE 51 - HN GLY 76 10.35 +/- 0.34 2.367% * 0.4218% (0.84 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 5 structures by 0.08 A, kept. Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 4.21, residual support = 25.3: T HN THR 85 - HN GLY 86 2.42 +/- 0.18 95.102% * 98.6515% (0.81 4.21 25.25) = 99.987% kept T HN VAL 84 - HN GLY 86 4.23 +/- 0.41 4.733% * 0.2517% (0.44 0.02 4.96) = 0.013% HN VAL 82 - HN GLY 86 8.63 +/- 0.41 0.054% * 0.2954% (0.51 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 64 7.73 +/- 0.56 0.107% * 0.0539% (0.09 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 15.10 +/- 0.57 0.002% * 0.1138% (0.20 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 16.51 +/- 0.60 0.001% * 0.1400% (0.24 0.02 0.02) = 0.000% T HN THR 85 - HN GLY 64 19.23 +/- 0.75 0.000% * 0.1806% (0.31 0.02 0.02) = 0.000% T HN VAL 84 - HN GLY 64 17.31 +/- 0.51 0.001% * 0.0969% (0.17 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 23.69 +/- 0.66 0.000% * 0.0601% (0.10 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 39.23 +/- 1.28 0.000% * 0.1561% (0.27 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 4.86, residual support = 20.2: HB3 ASP- 63 - HN GLY 64 2.43 +/- 0.35 99.793% * 96.6026% (0.37 4.86 20.21) = 99.999% kept QB MET 96 - HN GLY 86 8.62 +/- 2.38 0.176% * 0.5066% (0.47 0.02 0.02) = 0.001% HB3 ASP- 30 - HN GLY 64 10.00 +/- 0.54 0.028% * 0.4009% (0.38 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 86 15.30 +/- 0.58 0.002% * 0.1606% (0.15 0.02 0.02) = 0.000% HB3 ASP- 63 - HN GLY 86 21.53 +/- 0.80 0.000% * 1.0316% (0.97 0.02 0.02) = 0.000% HB3 ASP- 30 - HN GLY 86 22.59 +/- 0.51 0.000% * 1.0408% (0.98 0.02 0.02) = 0.000% QB MET 96 - HN GLY 64 22.55 +/- 3.79 0.000% * 0.1951% (0.18 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 64 24.90 +/- 0.97 0.000% * 0.0619% (0.06 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.01, residual support = 18.4: O HA2 GLY 64 - HN GLY 64 2.29 +/- 0.12 100.000% * 98.3056% (0.37 3.01 18.42) = 100.000% kept HA2 GLY 64 - HN GLY 86 22.03 +/- 0.79 0.000% * 1.6944% (0.96 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.92, 8.18, 110.89 ppm): 20 chemical-shift based assignments, quality = 0.375, support = 4.86, residual support = 20.2: HB2 ASP- 63 - HN GLY 64 2.50 +/- 0.63 99.446% * 90.9754% (0.37 4.86 20.21) = 99.998% kept HB2 ASP- 70 - HN GLY 64 8.09 +/- 0.78 0.330% * 0.3742% (0.37 0.02 0.02) = 0.001% HB2 ASP- 30 - HN GLY 64 8.56 +/- 0.46 0.117% * 0.3742% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 64 10.06 +/- 0.76 0.045% * 0.2275% (0.23 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 64 11.01 +/- 0.90 0.027% * 0.1043% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 86 18.27 +/- 1.11 0.002% * 0.9396% (0.94 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 86 17.15 +/- 0.93 0.003% * 0.5905% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 64 11.95 +/- 0.90 0.014% * 0.1043% (0.10 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 64 16.87 +/- 1.04 0.003% * 0.3462% (0.35 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 86 17.63 +/- 1.70 0.003% * 0.2707% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 86 17.17 +/- 1.10 0.002% * 0.2707% (0.27 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLY 86 21.98 +/- 0.96 0.001% * 0.9715% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 64 14.45 +/- 1.38 0.006% * 0.1043% (0.10 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLY 86 22.80 +/- 0.54 0.000% * 0.9715% (0.97 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLY 86 28.45 +/- 1.13 0.000% * 0.9715% (0.97 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 86 26.24 +/- 0.59 0.000% * 0.6299% (0.63 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLY 64 21.92 +/- 0.91 0.000% * 0.2426% (0.24 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN GLY 86 30.23 +/- 1.18 0.000% * 0.8988% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 86 25.68 +/- 0.57 0.000% * 0.2707% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 64 26.76 +/- 0.66 0.000% * 0.3619% (0.36 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.27, residual support = 25.2: QG2 THR 85 - HN GLY 86 3.31 +/- 0.82 79.000% * 98.8004% (0.90 4.27 25.25) = 99.967% kept HB3 LEU 61 - HN GLY 64 4.63 +/- 0.66 20.778% * 0.1250% (0.24 0.02 0.02) = 0.033% HG LEU 31 - HN GLY 64 9.84 +/- 0.66 0.177% * 0.0382% (0.07 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 86 14.34 +/- 0.30 0.019% * 0.3136% (0.61 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 17.94 +/- 0.66 0.005% * 0.3244% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 64 15.35 +/- 0.59 0.012% * 0.1208% (0.23 0.02 0.02) = 0.000% QG2 THR 85 - HN GLY 64 17.61 +/- 1.01 0.006% * 0.1783% (0.35 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 86 19.94 +/- 0.53 0.003% * 0.0992% (0.19 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1187 (0.84, 8.18, 110.89 ppm): 22 chemical-shift based assignments, quality = 0.491, support = 1.24, residual support = 2.52: QG2 VAL 84 - HN GLY 86 4.71 +/- 0.39 33.660% * 43.0090% (0.97 2.45 4.96) = 50.794% kept QG1 VAL 84 - HN GLY 86 4.92 +/- 0.41 26.043% * 53.6596% (0.90 3.28 4.96) = 49.032% HG LEU 71 - HN GLY 64 5.03 +/- 0.41 23.238% * 0.1223% (0.34 0.02 0.02) = 0.100% QG2 VAL 39 - HN GLY 86 6.59 +/- 0.39 4.360% * 0.3417% (0.94 0.02 0.02) = 0.052% QD2 LEU 61 - HN GLY 64 6.20 +/- 0.91 9.093% * 0.0304% (0.08 0.02 0.02) = 0.010% QD1 LEU 68 - HN GLY 64 7.39 +/- 0.44 2.192% * 0.0827% (0.23 0.02 0.02) = 0.006% QG2 ILE 9 - HN GLY 86 11.74 +/- 0.36 0.136% * 0.3349% (0.92 0.02 0.02) = 0.002% QG2 ILE 79 - HN GLY 64 11.25 +/- 0.64 0.177% * 0.1337% (0.37 0.02 0.02) = 0.001% QD1 LEU 50 - HN GLY 64 9.20 +/- 0.77 0.632% * 0.0340% (0.09 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 86 13.99 +/- 0.51 0.047% * 0.3471% (0.96 0.02 0.02) = 0.001% QD1 ILE 9 - HN GLY 86 14.33 +/- 0.57 0.042% * 0.3071% (0.85 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 86 13.66 +/- 0.92 0.061% * 0.1863% (0.51 0.02 0.02) = 0.000% QD1 ILE 9 - HN GLY 64 13.78 +/- 1.24 0.059% * 0.1183% (0.33 0.02 0.02) = 0.000% QG2 ILE 9 - HN GLY 64 13.76 +/- 0.59 0.052% * 0.1290% (0.36 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLY 64 14.18 +/- 0.58 0.044% * 0.1259% (0.35 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLY 64 14.72 +/- 0.36 0.034% * 0.1352% (0.37 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 64 14.86 +/- 0.70 0.033% * 0.1316% (0.36 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 64 14.56 +/- 1.27 0.046% * 0.0717% (0.20 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLY 86 14.90 +/- 1.06 0.034% * 0.0788% (0.22 0.02 0.02) = 0.000% QD1 LEU 68 - HN GLY 86 18.95 +/- 0.56 0.007% * 0.2148% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 86 18.38 +/- 0.52 0.009% * 0.0883% (0.24 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 86 24.16 +/- 1.03 0.002% * 0.3175% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.39, 8.18, 110.89 ppm): 12 chemical-shift based assignments, quality = 0.257, support = 1.81, residual support = 118.0: HG LEU 28 - HN GLY 64 4.03 +/- 0.68 59.901% * 82.1779% (0.26 1.82 118.36) = 99.700% kept QB ALA 65 - HN GLY 64 4.22 +/- 0.34 40.000% * 0.3664% (0.10 0.02 30.53) = 0.297% QG2 THR 10 - HN GLY 86 14.34 +/- 0.30 0.025% * 3.3291% (0.95 0.02 0.02) = 0.002% QG2 THR 10 - HN GLY 64 15.35 +/- 0.59 0.017% * 1.2822% (0.37 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 64 16.11 +/- 0.54 0.012% * 1.0071% (0.29 0.02 0.02) = 0.000% HG LEU 28 - HN GLY 86 19.23 +/- 1.39 0.005% * 2.3502% (0.67 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 64 13.77 +/- 0.65 0.033% * 0.3286% (0.09 0.02 0.02) = 0.000% HB3 LEU 7 - HN GLY 86 20.50 +/- 0.41 0.003% * 0.8531% (0.24 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 86 21.43 +/- 0.67 0.002% * 0.9513% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLY 86 28.07 +/- 0.79 0.000% * 2.6148% (0.75 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 86 56.54 +/- 7.06 0.000% * 3.4214% (0.98 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 64 68.01 +/- 9.72 0.000% * 1.3178% (0.38 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 2 structures by 0.03 A, kept. Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 6.23, residual support = 118.4: QD1 LEU 28 - HN GLY 64 2.19 +/- 0.42 99.999% * 99.1729% (0.36 6.23 118.36) = 100.000% kept QD1 LEU 28 - HN GLY 86 16.00 +/- 1.01 0.001% * 0.8271% (0.94 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 5.38, residual support = 30.5: T HN ALA 65 - HN GLY 64 2.68 +/- 0.28 99.342% * 96.7426% (0.36 5.38 30.53) = 99.996% kept HD21 ASN 12 - HN GLY 86 6.41 +/- 0.47 0.652% * 0.5584% (0.55 0.02 0.02) = 0.004% HN ALA 24 - HN GLY 64 14.30 +/- 0.41 0.005% * 0.2609% (0.26 0.02 0.02) = 0.000% T HN ALA 65 - HN GLY 86 23.86 +/- 0.78 0.000% * 0.9330% (0.92 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 64 21.32 +/- 0.67 0.000% * 0.2151% (0.21 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 28.93 +/- 0.46 0.000% * 0.6775% (0.67 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 32.93 +/- 5.98 0.000% * 0.4422% (0.44 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 64 44.46 +/-10.51 0.000% * 0.1703% (0.17 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.98, residual support = 176.7: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 2.98 176.73) = 100.000% kept Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 4.57, residual support = 176.7: O HG3 GLN 49 - HE21 GLN 49 2.58 +/- 0.56 96.561% * 96.9154% (0.77 4.57 176.73) = 99.993% kept HG3 GLU- 60 - HE21 GLN 49 4.71 +/- 0.62 3.330% * 0.2010% (0.36 0.02 6.38) = 0.007% HB ILE 79 - HE21 GLN 49 10.75 +/- 0.40 0.033% * 0.3590% (0.65 0.02 5.04) = 0.000% QG MET 96 - HE21 GLN 49 18.21 +/- 3.14 0.008% * 0.4483% (0.81 0.02 0.02) = 0.000% HG3 MET 46 - HE21 GLN 49 11.70 +/- 0.96 0.027% * 0.1246% (0.23 0.02 0.02) = 0.000% QB MET 18 - HE21 GLN 49 14.58 +/- 0.51 0.007% * 0.4138% (0.75 0.02 0.02) = 0.000% HB2 GLN 56 - HE21 GLN 49 11.58 +/- 0.70 0.022% * 0.0887% (0.16 0.02 0.02) = 0.000% HB VAL 97 - HE21 GLN 49 21.54 +/- 3.70 0.002% * 0.4443% (0.81 0.02 0.02) = 0.000% QB LYS+ 99 - HE21 GLN 49 20.32 +/- 2.71 0.002% * 0.3590% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 49 14.59 +/- 0.83 0.005% * 0.0785% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE21 GLN 49 17.05 +/- 0.53 0.002% * 0.0998% (0.18 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 49 16.73 +/- 0.67 0.003% * 0.0785% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HE21 GLN 49 56.26 +/- 8.15 0.000% * 0.3889% (0.70 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.16, residual support = 176.7: O HG2 GLN 49 - HE21 GLN 49 3.13 +/- 0.60 99.857% * 98.5161% (0.73 4.16 176.73) = 99.999% kept HG2 MET 46 - HE21 GLN 49 11.18 +/- 1.23 0.073% * 0.4577% (0.70 0.02 0.02) = 0.000% QG GLU- 94 - HE21 GLN 49 14.63 +/- 3.10 0.062% * 0.5172% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HE21 GLN 49 16.72 +/- 0.88 0.006% * 0.1467% (0.23 0.02 0.02) = 0.000% HG2 PRO 23 - HE21 GLN 49 22.55 +/- 0.57 0.001% * 0.3624% (0.56 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 2.0, residual support = 50.4: QD1 LEU 57 - HE21 GLN 49 3.41 +/- 0.52 94.838% * 95.4972% (0.81 2.00 50.42) = 99.958% kept QG1 VAL 82 - HE21 GLN 49 6.95 +/- 0.88 4.239% * 0.6935% (0.59 0.02 1.19) = 0.032% QD1 ILE 79 - HE21 GLN 49 8.08 +/- 0.73 0.837% * 0.9550% (0.81 0.02 5.04) = 0.009% QG2 VAL 73 - HE21 GLN 49 11.65 +/- 0.96 0.081% * 0.9529% (0.81 0.02 0.02) = 0.001% QG2 VAL 4 - HE21 GLN 49 20.46 +/- 0.47 0.003% * 0.9550% (0.81 0.02 0.02) = 0.000% QG1 VAL 4 - HE21 GLN 49 20.78 +/- 0.42 0.002% * 0.9465% (0.81 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 5.47, residual support = 50.4: QD2 LEU 57 - HE21 GLN 49 3.16 +/- 0.58 100.000% *100.0000% (0.56 5.47 50.42) = 100.000% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.621, support = 4.69, residual support = 176.7: HB3 GLN 49 - HE21 GLN 49 3.42 +/- 0.57 80.513% * 96.9007% (0.62 4.69 176.73) = 99.969% kept HG2 ARG+ 47 - HE21 GLN 49 6.02 +/- 1.17 8.389% * 0.1204% (0.18 0.02 0.02) = 0.013% HB2 ARG+ 47 - HE21 GLN 49 6.00 +/- 1.19 7.577% * 0.0834% (0.13 0.02 0.02) = 0.008% HB2 LEU 57 - HE21 GLN 49 6.48 +/- 0.89 2.823% * 0.1844% (0.28 0.02 50.42) = 0.007% HB3 LYS+ 58 - HE21 GLN 49 8.45 +/- 0.84 0.384% * 0.4860% (0.73 0.02 0.02) = 0.002% QG2 THR 10 - HE21 GLN 49 10.03 +/- 0.34 0.142% * 0.3859% (0.58 0.02 0.02) = 0.001% QD LYS+ 58 - HE21 GLN 49 9.90 +/- 0.69 0.147% * 0.1070% (0.16 0.02 0.02) = 0.000% HB VAL 73 - HE21 GLN 49 14.41 +/- 0.85 0.014% * 0.2844% (0.43 0.02 0.02) = 0.000% QD LYS+ 66 - HE21 GLN 49 18.49 +/- 0.95 0.003% * 0.4329% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - HE21 GLN 49 20.20 +/- 0.75 0.002% * 0.5299% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 34 - HE21 GLN 49 18.70 +/- 0.60 0.003% * 0.1844% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HE21 GLN 49 19.49 +/- 0.53 0.002% * 0.1503% (0.23 0.02 0.02) = 0.000% QB ARG+ 115 - HE21 GLN 49 53.38 +/- 8.00 0.000% * 0.1503% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.87, 7.44, 110.47 ppm): 11 chemical-shift based assignments, quality = 0.769, support = 2.0, residual support = 6.38: QB GLU- 60 - HE21 GLN 49 4.02 +/- 0.84 96.914% * 93.8823% (0.77 2.00 6.38) = 99.985% kept HB VAL 82 - HE21 GLN 49 10.17 +/- 1.13 1.674% * 0.3385% (0.28 0.02 1.19) = 0.006% HB2 LYS+ 58 - HE21 GLN 49 9.81 +/- 0.87 0.561% * 0.7207% (0.59 0.02 0.02) = 0.004% QB LYS+ 32 - HE21 GLN 49 10.55 +/- 0.67 0.518% * 0.3385% (0.28 0.02 0.02) = 0.002% HB VAL 39 - HE21 GLN 49 14.22 +/- 0.97 0.130% * 0.8609% (0.70 0.02 0.02) = 0.001% QB GLU- 89 - HE21 GLN 49 14.74 +/- 1.38 0.129% * 0.7947% (0.65 0.02 0.02) = 0.001% QB GLU- 98 - HE21 GLN 49 19.82 +/- 2.08 0.024% * 0.9578% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE21 GLN 49 19.62 +/- 1.06 0.010% * 0.9578% (0.78 0.02 0.02) = 0.000% QB GLU- 101 - HE21 GLN 49 23.58 +/- 2.94 0.007% * 0.6420% (0.53 0.02 0.02) = 0.000% HG3 PRO 17 - HE21 GLN 49 20.90 +/- 1.16 0.010% * 0.3725% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 49 17.70 +/- 0.80 0.023% * 0.1343% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 2.52, residual support = 6.38: HG2 GLU- 60 - HE21 GLN 49 3.04 +/- 0.64 99.950% * 99.4931% (0.25 2.52 6.38) = 100.000% kept HB3 ASP- 55 - HE21 GLN 49 12.42 +/- 0.76 0.050% * 0.5069% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.98, residual support = 176.7: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 100.000% * 98.9646% (0.88 2.98 176.73) = 100.000% kept HN MET 26 - HE22 GLN 49 21.09 +/- 0.67 0.000% * 0.4106% (0.54 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 66.59 +/- 9.53 0.000% * 0.6248% (0.83 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.827, support = 4.57, residual support = 176.7: O HG3 GLN 49 - HE22 GLN 49 3.53 +/- 0.27 93.849% * 96.7033% (0.83 4.57 176.73) = 99.985% kept HG3 GLU- 60 - HE22 GLN 49 5.80 +/- 0.37 5.836% * 0.2231% (0.44 0.02 6.38) = 0.014% HB ILE 79 - HE22 GLN 49 11.42 +/- 0.62 0.085% * 0.3829% (0.75 0.02 5.04) = 0.000% HG3 MET 46 - HE22 GLN 49 12.12 +/- 0.82 0.067% * 0.1415% (0.28 0.02 0.02) = 0.000% QB MET 18 - HE22 GLN 49 14.76 +/- 0.58 0.018% * 0.4336% (0.85 0.02 0.02) = 0.000% HB2 GLN 56 - HE22 GLN 49 11.40 +/- 0.69 0.089% * 0.0803% (0.16 0.02 0.02) = 0.000% QG MET 96 - HE22 GLN 49 18.04 +/- 2.93 0.009% * 0.4574% (0.89 0.02 0.02) = 0.000% QB LYS+ 99 - HE22 GLN 49 20.29 +/- 2.46 0.005% * 0.3829% (0.75 0.02 0.02) = 0.000% HB VAL 97 - HE22 GLN 49 21.46 +/- 3.42 0.003% * 0.4574% (0.89 0.02 0.02) = 0.000% HB ILE 9 - HE22 GLN 49 15.27 +/- 0.65 0.015% * 0.0707% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 49 15.70 +/- 0.83 0.013% * 0.0707% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE22 GLN 49 18.01 +/- 0.59 0.006% * 0.1143% (0.22 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 49 17.35 +/- 0.72 0.007% * 0.0707% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HE22 GLN 49 55.86 +/- 8.20 0.000% * 0.4111% (0.80 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 4.15, residual support = 176.7: O HG2 GLN 49 - HE22 GLN 49 3.79 +/- 0.47 69.203% * 98.3639% (0.75 4.15 176.73) = 99.964% kept HB2 GLN 49 - HE22 GLN 49 4.42 +/- 0.52 30.643% * 0.0767% (0.12 0.02 176.73) = 0.035% HG2 MET 46 - HE22 GLN 49 11.66 +/- 1.00 0.097% * 0.5234% (0.83 0.02 0.02) = 0.001% QG GLU- 94 - HE22 GLN 49 14.32 +/- 2.79 0.048% * 0.5658% (0.89 0.02 0.02) = 0.000% HG3 GLU- 36 - HE22 GLN 49 17.49 +/- 0.82 0.008% * 0.1262% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HE22 GLN 49 23.61 +/- 0.56 0.001% * 0.3439% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.7, residual support = 50.4: QD2 LEU 57 - HE22 GLN 49 3.14 +/- 0.57 100.000% *100.0000% (0.68 5.70 50.42) = 100.000% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 2.0, residual support = 50.4: QD1 LEU 57 - HE22 GLN 49 2.90 +/- 0.57 98.181% * 95.3140% (0.85 2.00 50.42) = 99.982% kept QG1 VAL 82 - HE22 GLN 49 6.82 +/- 0.67 1.553% * 0.9036% (0.80 0.02 1.19) = 0.015% QD1 ILE 79 - HE22 GLN 49 8.81 +/- 0.82 0.239% * 0.9531% (0.85 0.02 5.04) = 0.002% QG2 VAL 73 - HE22 GLN 49 12.40 +/- 0.66 0.026% * 0.9724% (0.86 0.02 0.02) = 0.000% QG2 VAL 4 - HE22 GLN 49 21.15 +/- 0.47 0.001% * 0.9531% (0.85 0.02 0.02) = 0.000% QG1 VAL 4 - HE22 GLN 49 21.56 +/- 0.47 0.001% * 0.9036% (0.80 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 4.69, residual support = 176.6: HB3 GLN 49 - HE22 GLN 49 3.97 +/- 0.50 76.813% * 97.2981% (0.89 4.69 176.73) = 99.918% kept HG2 ARG+ 47 - HE22 GLN 49 5.99 +/- 0.92 13.626% * 0.2354% (0.51 0.02 0.02) = 0.043% HB2 LEU 57 - HE22 GLN 49 6.00 +/- 0.64 8.380% * 0.3019% (0.65 0.02 50.42) = 0.034% HB3 LYS+ 58 - HE22 GLN 49 9.09 +/- 0.66 0.561% * 0.3559% (0.77 0.02 0.02) = 0.003% QG2 THR 10 - HE22 GLN 49 10.05 +/- 0.45 0.308% * 0.3083% (0.66 0.02 0.02) = 0.001% QD LYS+ 58 - HE22 GLN 49 10.23 +/- 0.66 0.274% * 0.2187% (0.47 0.02 0.02) = 0.001% QD LYS+ 66 - HE22 GLN 49 19.58 +/- 0.61 0.006% * 0.4158% (0.90 0.02 0.02) = 0.000% HB VAL 73 - HE22 GLN 49 15.40 +/- 0.66 0.023% * 0.0823% (0.18 0.02 0.02) = 0.000% HB3 LEU 37 - HE22 GLN 49 20.96 +/- 0.77 0.004% * 0.3729% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 34 - HE22 GLN 49 20.58 +/- 0.60 0.004% * 0.1418% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HE22 GLN 49 53.02 +/- 8.08 0.000% * 0.2690% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.88, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.776, support = 0.75, residual support = 6.38: QB GLU- 60 - HE22 GLN 49 4.81 +/- 0.54 95.689% * 84.2461% (0.78 0.75 6.38) = 99.942% kept HB2 LYS+ 58 - HE22 GLN 49 10.38 +/- 0.65 1.131% * 1.5709% (0.54 0.02 0.02) = 0.022% HB VAL 82 - HE22 GLN 49 10.03 +/- 0.86 1.987% * 0.6458% (0.22 0.02 1.19) = 0.016% QB GLU- 89 - HE22 GLN 49 14.00 +/- 1.11 0.244% * 2.3227% (0.80 0.02 0.02) = 0.007% QB LYS+ 32 - HE22 GLN 49 11.51 +/- 0.59 0.664% * 0.6458% (0.22 0.02 0.02) = 0.005% HB VAL 39 - HE22 GLN 49 14.69 +/- 0.87 0.166% * 2.4500% (0.85 0.02 0.02) = 0.005% QB GLU- 98 - HE22 GLN 49 19.80 +/- 1.85 0.033% * 2.5842% (0.89 0.02 0.02) = 0.001% HB2 LYS+ 69 - HE22 GLN 49 20.68 +/- 0.68 0.017% * 2.3227% (0.80 0.02 0.02) = 0.000% QB GLU- 101 - HE22 GLN 49 23.52 +/- 2.86 0.015% * 1.9793% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE22 GLN 49 18.77 +/- 0.90 0.035% * 0.5125% (0.18 0.02 0.02) = 0.000% HG3 PRO 17 - HE22 GLN 49 20.74 +/- 1.27 0.020% * 0.7201% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.42, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.861, support = 4.26, residual support = 16.4: O HA TYR 107 - HN GLY 108 2.46 +/- 0.14 99.997% * 97.7275% (0.86 4.26 16.44) = 100.000% kept HA SER 103 - HN GLY 108 15.83 +/- 1.02 0.002% * 0.4593% (0.86 0.02 0.02) = 0.000% HA SER 113 - HN GLY 108 17.92 +/- 0.66 0.001% * 0.4502% (0.85 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 32.73 +/- 7.15 0.000% * 0.4119% (0.77 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 108 39.71 +/- 8.91 0.000% * 0.2236% (0.42 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 108 43.47 +/- 8.69 0.000% * 0.2786% (0.52 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 108 43.89 +/- 8.19 0.000% * 0.2600% (0.49 0.02 0.02) = 0.000% HA TYR 77 - HN GLY 108 43.75 +/- 6.21 0.000% * 0.1888% (0.35 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 0.0146, residual support = 0.0146: HA GLN 49 - HN GLY 108 39.50 +/- 7.24 32.382% * 85.0687% (0.86 0.02 0.02) = 73.179% kept HA ASN 12 - HN GLY 108 34.22 +/- 7.56 67.618% * 14.9313% (0.15 0.02 0.02) = 26.821% Distance limit 5.12 A violated in 20 structures by 34.39 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 4.85, residual support = 22.1: T HN ALA 13 - HN THR 14 2.74 +/- 0.35 99.998% * 99.1226% (0.86 4.85 22.07) = 100.000% kept HN SER 95 - HN THR 14 18.67 +/- 1.70 0.001% * 0.4148% (0.88 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 19.63 +/- 2.38 0.001% * 0.2060% (0.44 0.02 0.02) = 0.000% T HN ARG+ 110 - HN THR 14 38.12 +/- 7.68 0.000% * 0.2567% (0.54 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 4.07, residual support = 22.1: QB ALA 13 - HN THR 14 3.31 +/- 0.45 98.850% * 97.3424% (0.88 4.07 22.07) = 99.995% kept QG2 THR 10 - HN THR 14 7.63 +/- 0.42 1.020% * 0.4877% (0.89 0.02 0.02) = 0.005% HG2 ARG+ 78 - HN THR 14 11.80 +/- 0.88 0.071% * 0.1358% (0.25 0.02 0.02) = 0.000% HG13 ILE 9 - HN THR 14 12.05 +/- 0.32 0.051% * 0.1833% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN THR 14 18.32 +/- 0.69 0.005% * 0.4883% (0.89 0.02 0.02) = 0.000% QB ALA 65 - HN THR 14 23.81 +/- 0.33 0.001% * 0.3159% (0.58 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN THR 14 22.61 +/- 0.57 0.001% * 0.0966% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN THR 14 29.60 +/- 0.39 0.000% * 0.4713% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN THR 14 30.20 +/- 0.44 0.000% * 0.4787% (0.88 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1234 (4.50, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.742, support = 3.23, residual support = 5.0: HB THR 11 - HN THR 14 2.83 +/- 0.61 45.816% * 96.2012% (0.75 3.25 5.03) = 99.385% kept O HA THR 14 - HN THR 14 2.94 +/- 0.01 28.550% * 0.6939% (0.88 0.02 14.78) = 0.447% O HA ALA 13 - HN THR 14 3.18 +/- 0.38 25.594% * 0.2910% (0.37 0.02 22.07) = 0.168% HA ASP- 90 - HN THR 14 9.18 +/- 1.14 0.037% * 0.6141% (0.78 0.02 0.02) = 0.001% HA ASP- 93 - HN THR 14 15.44 +/- 1.46 0.001% * 0.6697% (0.85 0.02 0.02) = 0.000% HA MET 96 - HN THR 14 20.13 +/- 1.90 0.000% * 0.7017% (0.89 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 20.35 +/- 0.52 0.000% * 0.5141% (0.65 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 19.09 +/- 0.77 0.000% * 0.0958% (0.12 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 25.13 +/- 0.37 0.000% * 0.2185% (0.28 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 3.34, residual support = 14.8: QG2 THR 14 - HN THR 14 3.48 +/- 0.42 51.907% * 96.9755% (0.89 3.35 14.78) = 99.809% kept QG2 THR 11 - HN THR 14 3.62 +/- 1.03 47.518% * 0.1995% (0.30 0.02 5.03) = 0.188% QG2 THR 10 - HN THR 14 7.63 +/- 0.42 0.515% * 0.1971% (0.30 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN THR 14 11.50 +/- 0.81 0.044% * 0.5532% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 14 15.97 +/- 0.38 0.005% * 0.5733% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 14 14.55 +/- 0.44 0.009% * 0.2622% (0.40 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 14 22.57 +/- 0.64 0.001% * 0.5532% (0.85 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 14 25.49 +/- 1.32 0.000% * 0.5836% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 14 19.44 +/- 0.88 0.001% * 0.1024% (0.16 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 14 15.02 +/- 0.34 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.52 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 3.18, residual support = 14.8: O HB THR 14 - HN THR 14 2.59 +/- 0.34 99.915% * 95.8095% (0.68 3.18 14.78) = 100.000% kept HA GLU- 89 - HN THR 14 10.21 +/- 0.96 0.040% * 0.6593% (0.75 0.02 0.02) = 0.000% HA VAL 84 - HN THR 14 10.72 +/- 0.73 0.036% * 0.4469% (0.51 0.02 0.02) = 0.000% HA THR 85 - HN THR 14 14.61 +/- 0.85 0.005% * 0.6032% (0.68 0.02 0.02) = 0.000% HA LEU 37 - HN THR 14 16.82 +/- 0.88 0.002% * 0.6593% (0.75 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 14 20.17 +/- 2.89 0.001% * 0.5106% (0.58 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 14 18.97 +/- 0.53 0.001% * 0.3842% (0.44 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 31.04 +/- 0.37 0.000% * 0.3539% (0.40 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 62.62 +/- 7.60 0.000% * 0.5732% (0.65 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1239 (4.41, 7.32, 110.15 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 56 - HN THR 14 17.11 +/- 0.92 37.533% * 16.9650% (0.88 0.02 0.02) = 40.981% HB THR 42 - HN THR 14 17.94 +/- 1.13 27.672% * 15.9770% (0.82 0.02 0.02) = 28.455% HA1 GLY 59 - HN THR 14 20.13 +/- 0.68 13.615% * 17.1545% (0.89 0.02 0.02) = 15.033% HA SER 103 - HN THR 14 23.05 +/- 6.36 15.601% * 11.8888% (0.61 0.02 0.02) = 11.938% HA TYR 107 - HN THR 14 31.02 +/- 7.82 3.236% * 11.1964% (0.58 0.02 0.02) = 2.332% HA ASP- 70 - HN THR 14 28.01 +/- 0.42 1.836% * 9.1060% (0.47 0.02 0.02) = 1.076% HA ARG+ 110 - HN THR 14 38.92 +/- 7.29 0.414% * 3.8533% (0.20 0.02 0.02) = 0.103% HA SER 113 - HN THR 14 48.24 +/- 7.16 0.093% * 13.8589% (0.72 0.02 0.02) = 0.083% Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.409, support = 0.0151, residual support = 0.0151: HN LYS+ 92 - HN THR 14 13.58 +/- 1.03 80.764% * 25.6864% (0.54 0.02 0.02) = 75.407% kept HN ASP- 44 - HN THR 14 17.88 +/- 0.87 16.460% * 39.0937% (0.82 0.02 0.02) = 23.391% HN ALA 24 - HN THR 14 25.70 +/- 0.30 1.853% * 9.4285% (0.20 0.02 0.02) = 0.635% HN LYS+ 109 - HN THR 14 34.86 +/- 7.53 0.871% * 17.4105% (0.37 0.02 0.02) = 0.551% HN VAL 114 - HN THR 14 50.27 +/- 7.24 0.052% * 8.3809% (0.18 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 20 structures by 8.08 A, eliminated. Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 0.02, residual support = 0.02: HA HIS 80 - HN THR 14 8.70 +/- 0.31 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.20 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.345, support = 0.0136, residual support = 0.0136: QG2 THR 41 - HN THR 14 10.80 +/- 2.05 75.126% * 24.6311% (0.51 0.02 0.02) = 68.148% kept QG2 VAL 43 - HN THR 14 13.71 +/- 0.53 18.088% * 41.1549% (0.85 0.02 0.02) = 27.415% HG LEU 57 - HN THR 14 16.68 +/- 0.65 6.209% * 17.8858% (0.37 0.02 0.02) = 4.090% HG3 ARG+ 74 - HN THR 14 24.77 +/- 0.60 0.577% * 16.3283% (0.34 0.02 0.02) = 0.347% Distance limit 5.50 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.868, support = 3.58, residual support = 23.0: O HA THR 41 - HN THR 42 3.43 +/- 0.07 99.238% * 97.0636% (0.87 3.58 23.01) = 99.996% kept HA SER 45 - HN THR 42 7.96 +/- 0.18 0.650% * 0.5333% (0.85 0.02 5.25) = 0.004% HA TYR 100 - HN THR 42 14.94 +/- 3.48 0.045% * 0.4793% (0.77 0.02 0.02) = 0.000% HB THR 11 - HN THR 42 12.99 +/- 1.00 0.039% * 0.1230% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 42 16.22 +/- 0.71 0.009% * 0.5227% (0.84 0.02 0.02) = 0.000% HA PHE 91 - HN THR 42 16.91 +/- 0.75 0.007% * 0.5416% (0.87 0.02 0.02) = 0.000% HB THR 10 - HN THR 42 16.41 +/- 0.61 0.008% * 0.3352% (0.54 0.02 0.02) = 0.000% HA PRO 23 - HN THR 42 21.39 +/- 0.60 0.002% * 0.4013% (0.64 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 3.51, residual support = 8.44: QG2 THR 42 - HN THR 42 3.23 +/- 0.56 99.845% * 98.0657% (0.82 3.51 8.44) = 99.999% kept HG13 ILE 48 - HN THR 42 10.55 +/- 0.49 0.127% * 0.6046% (0.88 0.02 0.02) = 0.001% QG2 THR 10 - HN THR 42 13.79 +/- 0.53 0.026% * 0.3041% (0.44 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 42 21.44 +/- 0.78 0.002% * 0.2274% (0.33 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 42 25.95 +/- 0.96 0.001% * 0.1199% (0.18 0.02 0.02) = 0.000% QG2 THR 111 - HN THR 42 34.86 +/- 5.83 0.000% * 0.1349% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 42 56.35 +/- 6.49 0.000% * 0.5434% (0.79 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.885, support = 3.52, residual support = 23.0: HB THR 41 - HN THR 42 3.82 +/- 0.25 85.829% * 96.4804% (0.89 3.53 23.01) = 99.933% kept HA VAL 39 - HN THR 42 6.12 +/- 0.58 6.328% * 0.5423% (0.88 0.02 2.48) = 0.041% HB3 SER 45 - HN THR 42 6.51 +/- 0.77 4.209% * 0.3973% (0.64 0.02 5.25) = 0.020% HA LYS+ 33 - HN THR 42 7.25 +/- 0.44 2.075% * 0.1218% (0.20 0.02 0.02) = 0.003% HA VAL 38 - HN THR 42 7.67 +/- 0.36 1.474% * 0.0958% (0.16 0.02 0.02) = 0.002% QB SER 95 - HN THR 42 14.86 +/- 1.78 0.041% * 0.5472% (0.89 0.02 0.02) = 0.000% HA LEU 68 - HN THR 42 19.02 +/- 0.51 0.006% * 0.3973% (0.64 0.02 0.02) = 0.000% QB SER 103 - HN THR 42 18.86 +/- 3.49 0.011% * 0.1689% (0.27 0.02 0.02) = 0.000% HA1 GLY 64 - HN THR 42 15.62 +/- 0.40 0.019% * 0.0958% (0.16 0.02 0.02) = 0.000% HB3 SER 67 - HN THR 42 22.67 +/- 0.71 0.002% * 0.4570% (0.74 0.02 0.02) = 0.000% HD2 PRO 17 - HN THR 42 20.42 +/- 0.96 0.004% * 0.2054% (0.33 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 42 33.10 +/- 6.12 0.001% * 0.4907% (0.79 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.608, support = 4.12, residual support = 23.0: QG2 THR 41 - HN THR 42 2.99 +/- 0.34 95.780% * 98.8964% (0.61 4.12 23.01) = 99.969% kept QG2 VAL 43 - HN THR 42 5.10 +/- 0.30 4.219% * 0.6933% (0.88 0.02 23.18) = 0.031% HG LEU 57 - HN THR 42 20.25 +/- 0.67 0.001% * 0.2159% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 42 26.18 +/- 0.72 0.000% * 0.1945% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.246, support = 3.48, residual support = 3.47: HA1 GLY 40 - HN THR 42 3.67 +/- 0.15 98.453% * 93.0085% (0.25 3.48 3.47) = 99.971% kept HB2 SER 45 - HN THR 42 7.49 +/- 0.44 1.539% * 1.7257% (0.79 0.02 5.25) = 0.029% HB THR 106 - HN THR 42 26.93 +/- 5.58 0.004% * 1.1671% (0.54 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 42 22.60 +/- 0.47 0.002% * 1.9199% (0.88 0.02 0.02) = 0.000% HA THR 106 - HN THR 42 27.69 +/- 5.38 0.002% * 1.0894% (0.50 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 42 67.73 +/- 7.53 0.000% * 1.0894% (0.50 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 3.83, residual support = 23.2: HN VAL 43 - HN THR 42 4.19 +/- 0.13 99.984% * 99.8020% (0.79 3.84 23.18) = 100.000% kept HN LEU 7 - HN THR 42 18.10 +/- 0.68 0.016% * 0.1980% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.332, support = 4.22, residual support = 23.0: HN THR 41 - HN THR 42 1.98 +/- 0.32 99.803% * 98.2818% (0.33 4.22 23.01) = 100.000% kept HN VAL 38 - HN THR 42 6.13 +/- 0.45 0.195% * 0.1913% (0.14 0.02 0.02) = 0.000% HN THR 14 - HN THR 42 15.12 +/- 1.16 0.001% * 1.1443% (0.82 0.02 0.02) = 0.000% HE1 HIS 80 - HN THR 42 15.14 +/- 0.53 0.001% * 0.3826% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1254 (0.83, 7.71, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.572, support = 2.59, residual support = 2.48: QG2 VAL 39 - HN THR 42 4.00 +/- 0.62 79.686% * 93.9280% (0.57 2.59 2.48) = 99.921% kept QD2 LEU 37 - HN THR 42 6.13 +/- 1.35 17.490% * 0.2218% (0.18 0.02 0.02) = 0.052% QG2 VAL 84 - HN THR 42 9.49 +/- 0.53 0.651% * 0.9723% (0.77 0.02 0.02) = 0.008% QG1 VAL 84 - HN THR 42 9.11 +/- 0.53 0.800% * 0.6346% (0.50 0.02 0.02) = 0.007% QG2 ILE 9 - HN THR 42 8.88 +/- 0.54 0.736% * 0.6798% (0.54 0.02 0.02) = 0.007% QG2 ILE 79 - HN THR 42 11.18 +/- 0.66 0.189% * 1.0052% (0.79 0.02 0.02) = 0.003% QD1 ILE 9 - HN THR 42 10.39 +/- 0.99 0.302% * 0.5456% (0.43 0.02 0.02) = 0.002% QD2 LEU 61 - HN THR 42 13.04 +/- 0.73 0.084% * 0.6346% (0.50 0.02 0.02) = 0.001% QD1 LEU 68 - HN THR 42 13.85 +/- 0.48 0.054% * 0.2795% (0.22 0.02 0.02) = 0.000% HG LEU 71 - HN THR 42 19.39 +/- 0.65 0.007% * 1.0987% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.76, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.519, support = 0.0181, residual support = 0.0181: HB2 LEU 37 - HN THR 42 6.91 +/- 0.16 90.576% * 8.9359% (0.57 0.02 0.02) = 90.566% kept HD2 LYS+ 34 - HN THR 42 11.72 +/- 0.58 3.966% * 11.5379% (0.74 0.02 0.02) = 5.121% QD1 LEU 71 - HN THR 42 15.95 +/- 1.53 0.740% * 13.8134% (0.89 0.02 0.02) = 1.143% HB2 LEU 61 - HN THR 42 13.70 +/- 0.55 1.540% * 6.1930% (0.40 0.02 0.02) = 1.067% QG2 THR 10 - HN THR 42 13.79 +/- 0.53 1.470% * 4.2396% (0.27 0.02 0.02) = 0.697% QB ARG+ 78 - HN THR 42 17.36 +/- 0.61 0.370% * 13.6911% (0.88 0.02 0.02) = 0.567% HD2 LYS+ 20 - HN THR 42 14.95 +/- 0.84 0.933% * 3.8406% (0.25 0.02 0.02) = 0.401% HB3 LEU 71 - HN THR 42 19.16 +/- 0.58 0.203% * 11.9821% (0.77 0.02 0.02) = 0.272% HB3 LYS+ 58 - HN THR 42 21.11 +/- 0.66 0.114% * 8.5393% (0.55 0.02 0.02) = 0.109% QB LYS+ 109 - HN THR 42 32.03 +/- 5.62 0.021% * 13.7827% (0.88 0.02 0.02) = 0.032% HB3 LYS+ 66 - HN THR 42 22.93 +/- 0.44 0.069% * 3.4444% (0.22 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 20 structures by 1.41 A, eliminated. Peak unassigned. Peak 1259 (2.19, 7.71, 110.13 ppm): 13 chemical-shift based assignments, quality = 0.273, support = 2.34, residual support = 14.0: HB2 GLU- 36 - HN THR 42 3.66 +/- 1.43 54.114% * 48.4396% (0.50 4.30 25.75) = 54.497% kept HG3 GLU- 36 - HN THR 42 3.60 +/- 0.60 45.726% * 47.8632% (0.43 4.94 25.75) = 45.502% QG GLU- 98 - HN THR 42 13.23 +/- 3.23 0.095% * 0.3677% (0.82 0.02 0.02) = 0.001% QG GLU- 101 - HN THR 42 15.74 +/- 3.72 0.027% * 0.3844% (0.85 0.02 0.02) = 0.000% HB ILE 48 - HN THR 42 11.33 +/- 0.79 0.028% * 0.1359% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HN THR 42 15.17 +/- 0.55 0.004% * 0.3948% (0.88 0.02 0.02) = 0.000% HG LEU 68 - HN THR 42 17.66 +/- 0.81 0.002% * 0.3948% (0.88 0.02 0.02) = 0.000% HB2 MET 26 - HN THR 42 17.97 +/- 0.53 0.001% * 0.3948% (0.88 0.02 0.02) = 0.000% HB2 LEU 68 - HN THR 42 18.80 +/- 0.73 0.001% * 0.3974% (0.88 0.02 0.02) = 0.000% HG3 GLU- 19 - HN THR 42 20.17 +/- 0.88 0.001% * 0.3974% (0.88 0.02 0.02) = 0.000% HG3 GLU- 3 - HN THR 42 26.37 +/- 0.86 0.000% * 0.3844% (0.85 0.02 0.02) = 0.000% HG2 GLU- 3 - HN THR 42 26.42 +/- 1.62 0.000% * 0.3844% (0.85 0.02 0.02) = 0.000% HG2 PRO 23 - HN THR 42 19.64 +/- 0.62 0.001% * 0.0615% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.83, support = 4.0, residual support = 32.6: HB THR 10 - HN THR 11 3.27 +/- 0.13 99.923% * 98.8666% (0.83 4.00 32.64) = 100.000% kept HA THR 41 - HN THR 11 14.67 +/- 0.62 0.013% * 0.2222% (0.37 0.02 0.02) = 0.000% HA PHE 91 - HN THR 11 13.32 +/- 0.82 0.025% * 0.1172% (0.20 0.02 0.02) = 0.000% HA LYS+ 20 - HN THR 11 12.84 +/- 0.21 0.028% * 0.0914% (0.15 0.02 0.02) = 0.000% HA SER 45 - HN THR 11 15.76 +/- 0.32 0.008% * 0.1037% (0.17 0.02 0.02) = 0.000% HA TYR 100 - HN THR 11 22.10 +/- 3.10 0.002% * 0.3353% (0.56 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 11 27.91 +/- 5.91 0.001% * 0.1318% (0.22 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 11 46.91 +/- 6.36 0.000% * 0.1318% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 4.0, residual support = 32.6: O HA THR 10 - HN THR 11 2.21 +/- 0.04 99.300% * 98.5557% (0.56 4.00 32.64) = 99.994% kept HA ASN 12 - HN THR 11 5.09 +/- 0.07 0.675% * 0.8405% (0.96 0.02 24.58) = 0.006% HA ILE 79 - HN THR 11 9.21 +/- 0.08 0.019% * 0.2172% (0.25 0.02 0.02) = 0.000% HA GLN 49 - HN THR 11 12.35 +/- 0.19 0.003% * 0.2688% (0.31 0.02 0.02) = 0.000% HA ASP- 54 - HN THR 11 13.18 +/- 0.83 0.002% * 0.1179% (0.13 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 2.96, residual support = 16.3: QG2 THR 11 - HN THR 11 3.56 +/- 0.52 70.578% * 65.5248% (0.56 3.53 19.36) = 84.071% kept QG2 THR 10 - HN THR 11 4.30 +/- 0.04 26.291% * 33.2837% (0.25 4.00 32.64) = 15.908% QB ALA 81 - HN THR 11 6.14 +/- 0.20 3.029% * 0.3716% (0.56 0.02 12.87) = 0.020% HG3 LYS+ 20 - HN THR 11 10.98 +/- 0.37 0.095% * 0.2943% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 11 16.97 +/- 0.56 0.007% * 0.5256% (0.80 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.08, residual support = 19.4: O HA THR 11 - HN THR 11 2.95 +/- 0.00 99.959% * 99.4814% (0.99 5.08 19.36) = 100.000% kept HA MET 46 - HN THR 11 11.48 +/- 0.30 0.029% * 0.3277% (0.83 0.02 0.02) = 0.000% HA PHE 51 - HN THR 11 13.23 +/- 0.40 0.012% * 0.1909% (0.48 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.682, support = 6.5, residual support = 12.3: HE1 HIS 80 - HN THR 11 3.77 +/- 0.14 66.899% * 99.6364% (0.68 6.51 12.34) = 99.876% kept HN THR 14 - HN THR 11 4.29 +/- 0.38 32.491% * 0.2524% (0.56 0.02 5.03) = 0.123% QE PHE 91 - HN THR 11 8.38 +/- 0.69 0.610% * 0.1112% (0.25 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 4.6, residual support = 24.6: HN ASN 12 - HN THR 11 4.52 +/- 0.02 99.959% * 99.2136% (0.99 4.60 24.58) = 100.000% kept HN GLU- 60 - HN THR 11 17.52 +/- 0.34 0.030% * 0.3875% (0.89 0.02 0.02) = 0.000% HN LEU 68 - HN THR 11 20.59 +/- 0.45 0.011% * 0.3989% (0.92 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.98, support = 0.746, residual support = 0.572: QB MET 18 - HN THR 11 5.33 +/- 0.20 67.094% * 82.2490% (0.99 0.75 0.58) = 99.495% kept HB ILE 9 - HN THR 11 6.13 +/- 0.16 29.021% * 0.7548% (0.34 0.02 1.85) = 0.395% HB ILE 79 - HN THR 11 10.14 +/- 0.22 1.453% * 2.1933% (0.99 0.02 0.02) = 0.057% HG3 MET 46 - HN THR 11 10.53 +/- 0.37 1.166% * 1.2528% (0.56 0.02 0.02) = 0.026% HG3 GLN 49 - HN THR 11 12.13 +/- 0.47 0.511% * 1.5201% (0.68 0.02 0.02) = 0.014% HG3 GLU- 60 - HN THR 11 15.53 +/- 0.53 0.113% * 1.6912% (0.76 0.02 0.02) = 0.003% HB3 LYS+ 34 - HN THR 11 15.34 +/- 0.37 0.120% * 1.0771% (0.48 0.02 0.02) = 0.002% HB2 GLU- 19 - HN THR 11 12.69 +/- 0.29 0.370% * 0.3414% (0.15 0.02 0.02) = 0.002% QB LYS+ 99 - HN THR 11 18.79 +/- 2.67 0.056% * 2.1933% (0.99 0.02 0.02) = 0.002% QG MET 96 - HN THR 11 19.70 +/- 2.31 0.035% * 1.9195% (0.86 0.02 0.02) = 0.001% HB VAL 97 - HN THR 11 22.08 +/- 2.70 0.020% * 2.0428% (0.92 0.02 0.02) = 0.001% QG MET 102 - HN THR 11 20.89 +/- 4.39 0.041% * 0.5518% (0.25 0.02 0.02) = 0.000% HB VAL 114 - HN THR 11 52.51 +/- 6.30 0.000% * 2.2129% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 4.0, residual support = 32.6: QG2 THR 10 - HN THR 11 4.30 +/- 0.04 99.647% * 97.7645% (0.52 4.00 32.64) = 99.999% kept HG13 ILE 48 - HN THR 11 13.64 +/- 0.59 0.103% * 0.7789% (0.83 0.02 0.02) = 0.001% QG2 THR 42 - HN THR 11 14.97 +/- 0.61 0.058% * 0.6032% (0.64 0.02 0.02) = 0.000% QG2 THR 85 - HN THR 11 13.85 +/- 0.94 0.099% * 0.1439% (0.15 0.02 0.02) = 0.000% HB3 LEU 57 - HN THR 11 13.92 +/- 0.83 0.093% * 0.1439% (0.15 0.02 0.02) = 0.000% QG LYS+ 118 - HN THR 11 59.04 +/- 5.99 0.000% * 0.5656% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 4.98, residual support = 32.6: T HN THR 10 - HN THR 11 4.48 +/- 0.04 99.917% * 99.9349% (0.83 4.98 32.64) = 100.000% kept T HN LYS+ 58 - HN THR 11 14.63 +/- 0.35 0.083% * 0.0651% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 2.86, residual support = 12.3: HA HIS 80 - HN THR 11 5.36 +/- 0.13 100.000% *100.0000% (0.97 2.86 12.34) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 10 chemical-shift based assignments, quality = 0.173, support = 2.08, residual support = 1.84: QG2 ILE 9 - HN THR 11 5.05 +/- 0.20 75.827% * 79.2230% (0.17 2.09 1.85) = 99.438% kept QG2 VAL 38 - HN THR 11 7.62 +/- 0.50 7.046% * 2.1067% (0.48 0.02 0.02) = 0.246% QD1 ILE 9 - HN THR 11 7.24 +/- 0.15 8.765% * 1.0792% (0.25 0.02 1.85) = 0.157% QG2 VAL 39 - HN THR 11 7.86 +/- 0.50 5.761% * 0.6678% (0.15 0.02 0.02) = 0.064% QD1 LEU 7 - HN THR 11 11.69 +/- 0.22 0.499% * 4.2898% (0.99 0.02 0.02) = 0.035% QD1 LEU 50 - HN THR 11 12.24 +/- 0.84 0.421% * 3.7543% (0.86 0.02 0.02) = 0.026% QG1 VAL 84 - HN THR 11 10.52 +/- 1.38 1.249% * 0.8565% (0.20 0.02 0.02) = 0.018% QD2 LEU 37 - HN THR 11 13.00 +/- 0.91 0.287% * 2.4504% (0.56 0.02 0.02) = 0.012% QD1 LEU 68 - HN THR 11 14.41 +/- 0.37 0.144% * 2.1067% (0.48 0.02 0.02) = 0.005% QG1 VAL 114 - HN THR 11 44.24 +/- 5.21 0.000% * 3.4656% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1273 (1.45, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 4.0, residual support = 32.6: QG2 THR 10 - HN THR 11 4.30 +/- 0.04 87.194% * 98.4211% (0.99 4.00 32.64) = 99.964% kept HG2 ARG+ 78 - HN THR 11 8.01 +/- 0.77 2.453% * 0.4768% (0.96 0.02 0.02) = 0.014% QB ALA 13 - HN THR 11 6.47 +/- 0.33 8.000% * 0.1232% (0.25 0.02 8.20) = 0.011% HG13 ILE 9 - HN THR 11 8.35 +/- 0.18 1.646% * 0.4430% (0.89 0.02 1.85) = 0.008% HG12 ILE 79 - HN THR 11 9.93 +/- 0.56 0.611% * 0.2996% (0.60 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN THR 11 15.24 +/- 0.46 0.045% * 0.0865% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 11 16.21 +/- 0.39 0.031% * 0.0735% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN THR 11 17.23 +/- 0.57 0.022% * 0.0762% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.568, support = 0.0121, residual support = 0.0121: HN LYS+ 120 - HN THR 11 69.81 +/- 6.89 30.935% * 77.2845% (0.94 0.02 0.02) = 60.379% kept HN TRP 117 - HN THR 11 61.13 +/- 6.85 69.065% * 22.7155% (0.28 0.02 0.02) = 39.621% Distance limit 5.50 A violated in 20 structures by 64.31 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.449, support = 0.997, residual support = 0.836: O QA GLY 87 - HN GLY 87 2.18 +/- 0.03 86.639% * 92.5177% (0.45 1.00 0.84) = 99.681% kept O QA GLY 86 - HN GLY 87 2.97 +/- 0.02 13.359% * 1.9216% (0.47 0.02 0.02) = 0.319% HA GLU- 36 - HN GLY 87 13.28 +/- 0.43 0.002% * 1.9216% (0.47 0.02 0.02) = 0.000% HA LEU 28 - HN GLY 87 21.99 +/- 0.64 0.000% * 0.8314% (0.20 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 87 26.92 +/- 0.57 0.000% * 1.2542% (0.31 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 28.63 +/- 0.47 0.000% * 1.1655% (0.28 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 25.78 +/- 0.58 0.000% * 0.3880% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.536, support = 1.66, residual support = 3.14: HA THR 85 - HN GLY 87 3.54 +/- 0.34 55.261% * 94.5855% (0.54 1.66 3.15) = 99.777% kept HA VAL 84 - HN GLY 87 3.81 +/- 0.76 42.265% * 0.2542% (0.12 0.02 1.60) = 0.205% HA LYS+ 92 - HN GLY 87 7.20 +/- 2.07 1.814% * 0.3524% (0.17 0.02 0.02) = 0.012% HA GLU- 89 - HN GLY 87 8.02 +/- 0.45 0.354% * 0.5119% (0.24 0.02 0.90) = 0.003% HA GLU- 98 - HN GLY 87 11.15 +/- 2.85 0.213% * 0.3174% (0.15 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLY 87 11.74 +/- 2.62 0.073% * 0.3524% (0.17 0.02 0.02) = 0.000% HB THR 14 - HN GLY 87 13.52 +/- 0.69 0.014% * 0.4285% (0.20 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 87 16.47 +/- 0.55 0.004% * 0.5119% (0.24 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 87 27.63 +/- 0.44 0.000% * 0.9904% (0.47 0.02 0.02) = 0.000% HA THR 2 - HN GLY 87 37.08 +/- 0.53 0.000% * 0.9536% (0.45 0.02 0.02) = 0.000% HB THR 2 - HN GLY 87 38.09 +/- 1.02 0.000% * 0.3524% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 58.91 +/- 7.69 0.000% * 0.3894% (0.18 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 1.75, residual support = 3.15: QG2 THR 85 - HN GLY 87 4.44 +/- 0.27 99.903% * 96.0971% (0.35 1.75 3.15) = 99.999% kept QG2 THR 10 - HN GLY 87 15.14 +/- 0.33 0.067% * 1.1013% (0.35 0.02 0.02) = 0.001% HB3 LEU 61 - HN GLY 87 19.21 +/- 0.57 0.016% * 1.5679% (0.50 0.02 0.02) = 0.000% HG LEU 31 - HN GLY 87 21.66 +/- 0.56 0.008% * 0.7615% (0.24 0.02 0.02) = 0.000% HG LEU 50 - HN GLY 87 22.43 +/- 0.64 0.006% * 0.4722% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1287 (0.85, 8.19, 109.14 ppm): 11 chemical-shift based assignments, quality = 0.286, support = 1.26, residual support = 1.06: QG2 VAL 84 - HN GLY 87 4.83 +/- 0.46 61.226% * 51.1039% (0.43 1.90 1.60) = 66.334% kept QG1 VAL 84 - HN GLY 87 5.32 +/- 0.62 35.830% * 44.2679% (0.53 1.33 1.60) = 33.626% QG2 VAL 39 - HN GLY 87 8.27 +/- 0.42 2.560% * 0.6489% (0.52 0.02 0.02) = 0.035% QG2 ILE 9 - HN GLY 87 13.06 +/- 0.39 0.159% * 0.6591% (0.53 0.02 0.02) = 0.002% QD1 ILE 9 - HN GLY 87 15.69 +/- 0.50 0.054% * 0.6724% (0.54 0.02 0.02) = 0.001% QD2 LEU 37 - HN GLY 87 15.44 +/- 0.82 0.063% * 0.5617% (0.45 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 87 15.19 +/- 0.52 0.065% * 0.5139% (0.41 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLY 87 20.34 +/- 0.57 0.011% * 0.6030% (0.48 0.02 0.02) = 0.000% QD1 LEU 50 - HN GLY 87 19.32 +/- 0.59 0.015% * 0.3538% (0.28 0.02 0.02) = 0.000% QD1 LEU 7 - HN GLY 87 19.56 +/- 0.65 0.014% * 0.2075% (0.17 0.02 0.02) = 0.000% HG LEU 71 - HN GLY 87 25.55 +/- 0.83 0.003% * 0.4078% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.343, support = 0.0197, residual support = 0.0197: HN ALA 81 - HN GLY 87 13.46 +/- 0.44 95.857% * 51.9665% (0.35 0.02 0.02) = 98.316% kept HN LYS+ 20 - HN GLY 87 23.71 +/- 0.53 3.228% * 17.8845% (0.12 0.02 0.02) = 1.140% HN SER 67 - HN GLY 87 29.28 +/- 0.66 0.915% * 30.1491% (0.20 0.02 0.02) = 0.544% Distance limit 5.50 A violated in 20 structures by 7.96 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 5.41, residual support = 68.8: QG1 VAL 39 - HN GLY 40 3.84 +/- 0.71 64.586% * 98.7576% (0.95 5.42 68.88) = 99.882% kept QG2 VAL 38 - HN GLY 40 4.52 +/- 0.13 29.274% * 0.2183% (0.57 0.02 6.38) = 0.100% QD1 LEU 37 - HN GLY 40 6.15 +/- 0.49 6.040% * 0.1876% (0.49 0.02 5.50) = 0.018% QG1 VAL 97 - HN GLY 40 13.97 +/- 2.92 0.079% * 0.3647% (0.95 0.02 0.02) = 0.000% QG1 VAL 73 - HN GLY 40 15.09 +/- 0.52 0.021% * 0.3647% (0.95 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 40 42.22 +/- 4.86 0.000% * 0.1072% (0.28 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 8.08, residual support = 68.9: T HN VAL 39 - HN GLY 40 2.22 +/- 0.10 99.960% * 99.0587% (0.98 8.08 68.88) = 100.000% kept HN ASP- 83 - HN GLY 40 8.52 +/- 0.59 0.036% * 0.0854% (0.34 0.02 0.02) = 0.000% HN MET 102 - HN GLY 40 18.16 +/- 4.10 0.001% * 0.1619% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 16.95 +/- 3.80 0.002% * 0.0854% (0.34 0.02 0.02) = 0.000% HN LEU 28 - HN GLY 40 17.29 +/- 0.26 0.000% * 0.2367% (0.95 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 23.02 +/- 0.75 0.000% * 0.2090% (0.84 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 20.06 +/- 4.01 0.000% * 0.0339% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 25.69 +/- 0.42 0.000% * 0.0438% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 43.88 +/- 5.93 0.000% * 0.0854% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.572, support = 1.8, residual support = 3.72: HA VAL 38 - HN GLY 40 3.96 +/- 0.30 31.323% * 73.8710% (0.98 3.09 6.38) = 58.341% kept O HA VAL 39 - HN GLY 40 3.46 +/- 0.06 68.018% * 24.2878% (0.15 6.45 68.88) = 41.653% HA LYS+ 33 - HN GLY 40 7.96 +/- 0.23 0.485% * 0.4614% (0.95 0.02 0.02) = 0.006% HB3 SER 45 - HN GLY 40 9.82 +/- 0.87 0.159% * 0.2187% (0.45 0.02 0.02) = 0.001% HB3 SER 27 - HN GLY 40 17.15 +/- 0.37 0.005% * 0.3542% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 40 16.44 +/- 0.41 0.006% * 0.1356% (0.28 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 40 19.18 +/- 0.22 0.002% * 0.2187% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 40 22.84 +/- 0.75 0.001% * 0.1664% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 40 22.91 +/- 0.38 0.001% * 0.1506% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 40 33.02 +/- 5.58 0.000% * 0.1356% (0.28 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.37, residual support = 27.4: O HA2 GLY 40 - HN GLY 40 2.75 +/- 0.07 100.000% * 99.8577% (0.98 5.37 27.37) = 100.000% kept HA2 GLY 53 - HN GLY 40 22.85 +/- 0.51 0.000% * 0.1423% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1295 (1.87, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 7.02, residual support = 68.9: HB VAL 39 - HN GLY 40 3.47 +/- 0.33 99.234% * 97.9906% (0.87 7.02 68.88) = 99.999% kept QB LYS+ 32 - HN GLY 40 9.39 +/- 0.39 0.322% * 0.1098% (0.34 0.02 0.02) = 0.000% HB VAL 82 - HN GLY 40 10.48 +/- 0.53 0.164% * 0.1098% (0.34 0.02 0.02) = 0.000% QB GLU- 101 - HN GLY 40 16.00 +/- 3.90 0.063% * 0.2082% (0.65 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 40 14.96 +/- 2.68 0.031% * 0.3106% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 40 10.40 +/- 0.18 0.162% * 0.0436% (0.14 0.02 0.02) = 0.000% QB GLU- 60 - HN GLY 40 17.12 +/- 0.47 0.008% * 0.3045% (0.95 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 40 17.09 +/- 0.76 0.008% * 0.2577% (0.80 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 40 19.17 +/- 0.49 0.004% * 0.1208% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 40 23.61 +/- 0.36 0.001% * 0.3106% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLY 40 23.21 +/- 0.52 0.001% * 0.2337% (0.73 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.09, residual support = 27.4: O HA1 GLY 40 - HN GLY 40 2.32 +/- 0.17 99.981% * 99.0175% (0.98 5.09 27.37) = 100.000% kept HB2 SER 45 - HN GLY 40 10.47 +/- 0.64 0.018% * 0.2566% (0.65 0.02 0.02) = 0.000% HD2 PRO 23 - HN GLY 40 16.81 +/- 0.42 0.001% * 0.2245% (0.57 0.02 0.02) = 0.000% HB THR 106 - HN GLY 40 26.83 +/- 5.35 0.000% * 0.3661% (0.92 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 22.31 +/- 0.24 0.000% * 0.1353% (0.34 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 7.11, residual support = 42.1: HN THR 41 - HN GLY 40 2.88 +/- 0.12 77.308% * 99.3882% (1.00 7.12 42.17) = 99.929% kept HN VAL 38 - HN GLY 40 3.54 +/- 0.06 22.627% * 0.2423% (0.87 0.02 6.38) = 0.071% QE PHE 16 - HN GLY 40 10.30 +/- 1.17 0.046% * 0.0953% (0.34 0.02 0.02) = 0.000% HN THR 14 - HN GLY 40 13.76 +/- 0.92 0.007% * 0.1694% (0.61 0.02 0.02) = 0.000% HD22 ASN 12 - HN GLY 40 12.64 +/- 0.64 0.012% * 0.1048% (0.38 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.198, support = 2.52, residual support = 42.1: HA THR 41 - HN GLY 40 5.24 +/- 0.45 96.817% * 80.3297% (0.20 2.52 42.17) = 99.915% kept HB THR 11 - HN GLY 40 11.49 +/- 0.83 1.042% * 3.1886% (0.99 0.02 0.02) = 0.043% HA SER 45 - HN GLY 40 11.23 +/- 0.40 1.053% * 1.3226% (0.41 0.02 0.02) = 0.018% HA THR 14 - HN GLY 40 14.18 +/- 0.77 0.275% * 2.0812% (0.65 0.02 0.02) = 0.007% HA LYS+ 20 - HN GLY 40 13.45 +/- 0.41 0.379% * 1.4423% (0.45 0.02 0.02) = 0.007% HA ASP- 93 - HN GLY 40 18.08 +/- 1.27 0.065% * 2.9697% (0.92 0.02 0.02) = 0.002% HA MET 96 - HN GLY 40 18.51 +/- 2.05 0.067% * 2.6871% (0.84 0.02 0.02) = 0.002% HA THR 62 - HN GLY 40 15.41 +/- 0.45 0.162% * 0.9929% (0.31 0.02 0.02) = 0.002% HA PRO 23 - HN GLY 40 20.03 +/- 0.37 0.034% * 2.3361% (0.73 0.02 0.02) = 0.001% HA PHE 91 - HN GLY 40 18.22 +/- 0.99 0.059% * 1.2074% (0.38 0.02 0.02) = 0.001% HA ASP- 90 - HN GLY 40 19.00 +/- 1.13 0.046% * 1.4423% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 6.38: HB VAL 38 - HN GLY 40 5.11 +/- 0.06 94.312% * 95.2030% (0.57 3.64 6.38) = 99.980% kept QB MET 18 - HN GLY 40 10.71 +/- 0.37 1.145% * 0.4492% (0.49 0.02 0.02) = 0.006% HB VAL 43 - HN GLY 40 9.56 +/- 0.71 2.595% * 0.1616% (0.18 0.02 0.02) = 0.005% QB LYS+ 99 - HN GLY 40 13.74 +/- 3.23 1.068% * 0.3148% (0.34 0.02 0.02) = 0.004% HB2 LEU 31 - HN GLY 40 13.53 +/- 0.41 0.280% * 0.5225% (0.57 0.02 0.02) = 0.002% QG MET 96 - HN GLY 40 16.54 +/- 2.99 0.157% * 0.6702% (0.73 0.02 0.02) = 0.001% HG3 GLN 49 - HN GLY 40 15.78 +/- 0.74 0.114% * 0.8277% (0.90 0.02 0.02) = 0.001% HB VAL 97 - HN GLY 40 17.18 +/- 3.53 0.121% * 0.5970% (0.65 0.02 0.02) = 0.001% HB ILE 79 - HN GLY 40 14.27 +/- 0.31 0.201% * 0.3148% (0.34 0.02 0.02) = 0.001% HB2 GLN 56 - HN GLY 40 25.54 +/- 0.44 0.006% * 0.5598% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN GLY 40 50.16 +/- 6.41 0.000% * 0.3794% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 1.65, residual support = 5.5: HA LEU 37 - HN GLY 40 3.39 +/- 0.08 99.876% * 93.2710% (0.95 1.65 5.50) = 99.999% kept HB THR 14 - HN GLY 40 12.63 +/- 0.93 0.043% * 1.1691% (0.98 0.02 0.02) = 0.001% HA VAL 84 - HN GLY 40 12.78 +/- 0.62 0.037% * 1.1822% (0.99 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 40 16.74 +/- 3.05 0.012% * 1.1927% (1.00 0.02 0.02) = 0.000% HA THR 85 - HN GLY 40 13.44 +/- 0.77 0.028% * 0.2974% (0.25 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 40 18.92 +/- 0.74 0.003% * 1.1283% (0.95 0.02 0.02) = 0.000% HA1 GLY 72 - HN GLY 40 23.45 +/- 0.70 0.001% * 0.2089% (0.18 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 40 62.06 +/- 6.65 0.000% * 1.1822% (0.99 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 40 53.95 +/- 6.20 0.000% * 0.3681% (0.31 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1302 (1.75, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 3.76, residual support = 5.49: HB2 LEU 37 - HN GLY 40 5.60 +/- 0.09 59.206% * 96.6768% (0.95 3.77 5.50) = 99.926% kept HG LEU 37 - HN GLY 40 6.10 +/- 0.45 37.072% * 0.0837% (0.15 0.02 5.50) = 0.054% HD2 LYS+ 34 - HN GLY 40 10.63 +/- 0.58 1.343% * 0.5428% (1.00 0.02 0.02) = 0.013% HD2 LYS+ 33 - HN GLY 40 10.51 +/- 0.75 1.470% * 0.1074% (0.20 0.02 0.02) = 0.003% QG2 THR 10 - HN GLY 40 12.42 +/- 0.29 0.492% * 0.1778% (0.33 0.02 0.02) = 0.002% QB ARG+ 78 - HN GLY 40 16.26 +/- 0.42 0.098% * 0.4868% (0.90 0.02 0.02) = 0.001% QD1 LEU 71 - HN GLY 40 16.59 +/- 1.57 0.104% * 0.4534% (0.84 0.02 0.02) = 0.001% HB3 LEU 71 - HN GLY 40 19.75 +/- 0.31 0.030% * 0.5416% (1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLY 40 15.00 +/- 0.54 0.163% * 0.0951% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLY 40 21.51 +/- 0.56 0.018% * 0.3639% (0.67 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 40 31.98 +/- 5.24 0.003% * 0.4708% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.10 A, kept and volume modified. Peak 1303 (2.21, 7.88, 107.45 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 1.7, residual support = 4.3: HG3 GLU- 36 - HN GLY 40 4.54 +/- 0.40 99.161% * 93.8507% (0.99 1.70 4.30) = 99.996% kept QG GLU- 101 - HN GLY 40 16.37 +/- 4.10 0.243% * 0.3089% (0.28 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLY 40 15.04 +/- 1.06 0.089% * 0.6738% (0.61 0.02 0.02) = 0.001% QG GLU- 98 - HN GLY 40 15.10 +/- 3.27 0.219% * 0.2473% (0.22 0.02 0.02) = 0.001% QG GLU- 89 - HN GLY 40 15.09 +/- 0.79 0.090% * 0.5408% (0.49 0.02 0.02) = 0.001% HG2 PRO 23 - HN GLY 40 18.38 +/- 0.45 0.026% * 0.9280% (0.84 0.02 0.02) = 0.000% HB2 MET 26 - HN GLY 40 17.21 +/- 0.29 0.037% * 0.5408% (0.49 0.02 0.02) = 0.000% HG LEU 68 - HN GLY 40 17.35 +/- 0.67 0.037% * 0.5408% (0.49 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLY 40 17.08 +/- 0.73 0.041% * 0.4170% (0.38 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLY 40 18.49 +/- 0.50 0.025% * 0.4170% (0.38 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 40 19.23 +/- 1.86 0.024% * 0.2770% (0.25 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLY 40 25.28 +/- 0.81 0.004% * 0.6290% (0.57 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLY 40 25.41 +/- 1.28 0.004% * 0.6290% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.239, support = 1.31, residual support = 1.31: HB3 PHE 51 - HN GLY 53 2.92 +/- 0.20 99.972% * 91.0036% (0.24 1.31 1.31) = 100.000% kept HB2 ASP- 75 - HN GLY 53 11.53 +/- 0.32 0.028% * 1.3930% (0.24 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLY 53 25.60 +/- 0.27 0.000% * 4.5032% (0.77 0.02 0.02) = 0.000% HB2 ASP- 93 - HN GLY 53 26.30 +/- 1.64 0.000% * 3.1002% (0.53 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 3.18, residual support = 5.89: HB2 ASP- 52 - HN GLY 53 3.39 +/- 0.49 94.741% * 98.0082% (0.75 3.18 5.89) = 99.992% kept HE2 LYS+ 58 - HN GLY 53 5.94 +/- 0.76 5.247% * 0.1420% (0.17 0.02 0.02) = 0.008% HD3 ARG+ 47 - HN GLY 53 17.88 +/- 0.24 0.006% * 0.6364% (0.77 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 53 19.75 +/- 1.21 0.004% * 0.4632% (0.56 0.02 0.02) = 0.000% HB3 PHE 91 - HN GLY 53 19.82 +/- 1.47 0.003% * 0.2394% (0.29 0.02 0.02) = 0.000% HB2 TYR 100 - HN GLY 53 31.98 +/- 3.22 0.000% * 0.5108% (0.62 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.91, residual support = 15.2: O HA2 GLY 53 - HN GLY 53 2.95 +/- 0.01 100.000% * 99.5764% (0.76 2.91 15.16) = 100.000% kept HA2 GLY 40 - HN GLY 53 24.41 +/- 0.40 0.000% * 0.4236% (0.47 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 2.0, residual support = 2.0: HB3 GLN 56 - HN GLY 53 3.94 +/- 0.20 99.834% * 96.1216% (0.62 2.00 2.00) = 99.998% kept HB2 LEU 71 - HN GLY 53 12.56 +/- 0.70 0.103% * 0.9612% (0.62 0.02 0.02) = 0.001% HB3 GLU- 19 - HN GLY 53 14.93 +/- 0.99 0.039% * 1.1898% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLY 53 18.11 +/- 0.68 0.011% * 0.5382% (0.35 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 53 23.84 +/- 2.64 0.003% * 0.6796% (0.44 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 53 19.77 +/- 0.18 0.007% * 0.2102% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLY 53 21.53 +/- 0.35 0.004% * 0.2993% (0.19 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.91, residual support = 15.2: O HA1 GLY 53 - HN GLY 53 2.45 +/- 0.07 100.000% * 98.9610% (0.77 2.91 15.16) = 100.000% kept HA VAL 97 - HN GLY 53 31.21 +/- 2.98 0.000% * 0.6803% (0.77 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 61.97 +/- 7.69 0.000% * 0.3587% (0.41 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 4.64, residual support = 20.6: QE TYR 77 - HN GLY 53 4.56 +/- 0.12 100.000% *100.0000% (0.47 4.64 20.57) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 5.33, residual support = 27.1: T HN ASP- 54 - HN GLY 53 1.92 +/- 0.14 99.999% * 98.8852% (0.77 5.33 27.08) = 100.000% kept T HN LEU 71 - HN GLY 53 14.02 +/- 0.69 0.001% * 0.2254% (0.47 0.02 0.02) = 0.000% HN ASP- 30 - HN GLY 53 19.46 +/- 0.35 0.000% * 0.3224% (0.67 0.02 0.02) = 0.000% HN LEU 35 - HN GLY 53 17.46 +/- 0.21 0.000% * 0.1268% (0.26 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 19.49 +/- 1.07 0.000% * 0.1528% (0.32 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 21.73 +/- 1.30 0.000% * 0.0651% (0.14 0.02 0.02) = 0.000% HN THR 106 - HN GLY 53 39.21 +/- 5.72 0.000% * 0.1395% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HN GLY 53 61.13 +/- 7.60 0.000% * 0.0828% (0.17 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.61, residual support = 17.3: T HN ASP- 55 - HN GLY 53 3.17 +/- 0.17 99.991% * 99.0304% (0.65 4.61 17.32) = 100.000% kept HN ASP- 70 - HN GLY 53 15.73 +/- 0.63 0.008% * 0.3123% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 53 20.08 +/- 0.96 0.002% * 0.1933% (0.29 0.02 0.02) = 0.000% HN SER 103 - HN GLY 53 35.06 +/- 3.72 0.000% * 0.3739% (0.56 0.02 0.02) = 0.000% HN MET 102 - HN GLY 53 33.91 +/- 3.02 0.000% * 0.0902% (0.14 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.628, support = 0.0171, residual support = 0.0171: QE TYR 100 - HN GLY 53 28.83 +/- 4.10 79.169% * 60.9318% (0.73 0.02 0.02) = 85.565% kept QE TYR 107 - HN GLY 53 37.99 +/- 6.41 20.831% * 39.0682% (0.47 0.02 0.02) = 14.435% Distance limit 5.50 A violated in 20 structures by 23.33 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.25, residual support = 20.6: HA TYR 77 - HN GLY 53 4.20 +/- 0.28 99.990% * 96.9569% (0.75 2.25 20.57) = 100.000% kept HA ASP- 30 - HN GLY 53 21.15 +/- 0.28 0.006% * 0.8851% (0.77 0.02 0.02) = 0.000% HB THR 42 - HN GLY 53 24.92 +/- 0.28 0.002% * 0.2756% (0.24 0.02 0.02) = 0.000% HA SER 103 - HN GLY 53 35.49 +/- 3.80 0.000% * 0.5056% (0.44 0.02 0.02) = 0.000% HA MET 102 - HN GLY 53 34.33 +/- 3.35 0.000% * 0.4347% (0.38 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 53 42.26 +/- 6.70 0.000% * 0.5417% (0.47 0.02 0.02) = 0.000% HA SER 113 - HN GLY 53 58.98 +/- 7.59 0.000% * 0.4004% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 3.87, residual support = 20.6: QD TYR 77 - HN GLY 53 4.23 +/- 0.28 99.870% * 99.6257% (0.44 3.87 20.57) = 100.000% kept QD TYR 22 - HN GLY 53 12.99 +/- 0.36 0.130% * 0.3743% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN GLY 53 21.66 +/- 0.50 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 16.16 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 0.0142, residual support = 0.0142: QG2 THR 10 - HN GLY 53 7.35 +/- 0.32 70.038% * 15.8669% (0.73 0.02 0.02) = 71.239% kept HB3 LEU 7 - HN GLY 53 8.84 +/- 0.58 24.833% * 16.1918% (0.75 0.02 0.02) = 25.776% HG LEU 28 - HN GLY 53 14.96 +/- 0.97 1.101% * 14.5536% (0.67 0.02 0.02) = 1.027% HB2 LYS+ 20 - HN GLY 53 13.50 +/- 0.39 1.852% * 7.5220% (0.35 0.02 0.02) = 0.893% HG3 ARG+ 47 - HN GLY 53 16.00 +/- 0.34 0.667% * 13.4346% (0.62 0.02 0.02) = 0.574% HB3 LEU 28 - HN GLY 53 15.75 +/- 0.67 0.752% * 7.5220% (0.35 0.02 0.02) = 0.363% HB3 LEU 35 - HN GLY 53 15.64 +/- 0.20 0.754% * 2.5887% (0.12 0.02 0.02) = 0.125% QG LYS+ 109 - HN GLY 53 42.04 +/- 7.04 0.004% * 13.4346% (0.62 0.02 0.02) = 0.003% QG LYS+ 119 - HN GLY 53 69.92 +/- 7.34 0.000% * 6.2969% (0.29 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 53 72.81 +/- 6.78 0.000% * 2.5887% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.85 A, eliminated. Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 4.23, residual support = 20.9: O HA2 GLY 72 - HN GLY 72 2.48 +/- 0.26 100.000% *100.0000% (0.89 4.23 20.93) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 10.0, residual support = 66.7: T HN LEU 71 - HN GLY 72 2.39 +/- 0.09 99.986% * 99.3415% (0.88 10.00 66.72) = 100.000% kept HN ASP- 30 - HN GLY 72 12.15 +/- 0.29 0.006% * 0.0752% (0.33 0.02 0.02) = 0.000% T HN ASP- 54 - HN GLY 72 14.03 +/- 0.60 0.003% * 0.1456% (0.65 0.02 0.02) = 0.000% HN THR 2 - HN GLY 72 15.01 +/- 1.14 0.002% * 0.1216% (0.54 0.02 0.02) = 0.000% T HN GLU- 8 - HN GLY 72 13.28 +/- 0.26 0.004% * 0.0446% (0.20 0.02 0.02) = 0.000% HN THR 106 - HN GLY 72 41.90 +/- 7.14 0.000% * 0.1739% (0.77 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLY 72 78.48 +/- 9.17 0.000% * 0.0976% (0.43 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 4.23, residual support = 20.9: O HA1 GLY 72 - HN GLY 72 2.77 +/- 0.25 99.997% * 98.1000% (0.77 4.23 20.93) = 100.000% kept HA LYS+ 34 - HN GLY 72 17.91 +/- 0.34 0.002% * 0.0824% (0.14 0.02 0.02) = 0.000% HA VAL 84 - HN GLY 72 23.95 +/- 0.71 0.000% * 0.2601% (0.43 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 22.18 +/- 0.35 0.000% * 0.1332% (0.22 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 23.66 +/- 0.89 0.000% * 0.1649% (0.27 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 72 33.21 +/- 3.77 0.000% * 0.2197% (0.37 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 29.66 +/- 1.08 0.000% * 0.1332% (0.22 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 72 68.13 +/- 9.19 0.000% * 0.5237% (0.87 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 72 76.67 +/- 9.14 0.000% * 0.1822% (0.30 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 79.80 +/- 9.20 0.000% * 0.2005% (0.33 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1323 (0.88, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.137, support = 3.64, residual support = 17.1: QG1 VAL 73 - HN GLY 72 3.93 +/- 0.48 78.889% * 88.1513% (0.14 3.65 17.17) = 99.574% kept QD1 LEU 50 - HN GLY 72 5.25 +/- 0.64 16.018% * 1.5231% (0.43 0.02 4.59) = 0.349% QD1 LEU 7 - HN GLY 72 7.99 +/- 0.46 1.455% * 2.2722% (0.65 0.02 0.02) = 0.047% QD1 LEU 68 - HN GLY 72 6.80 +/- 0.21 3.593% * 0.5480% (0.16 0.02 6.00) = 0.028% QG2 VAL 38 - HN GLY 72 16.86 +/- 0.34 0.015% * 2.7142% (0.77 0.02 0.02) = 0.001% QG1 VAL 39 - HN GLY 72 16.38 +/- 0.41 0.018% * 0.4828% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLY 72 18.07 +/- 0.59 0.010% * 0.6966% (0.20 0.02 0.02) = 0.000% QG1 VAL 97 - HN GLY 72 26.77 +/- 3.75 0.002% * 0.4828% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 72 54.25 +/- 7.31 0.000% * 3.1290% (0.89 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 5.7, residual support = 36.5: HA ASP- 70 - HN GLY 72 3.68 +/- 0.08 99.455% * 98.5991% (0.88 5.70 36.53) = 99.999% kept HA1 GLY 59 - HN GLY 72 10.50 +/- 0.92 0.214% * 0.2396% (0.61 0.02 0.02) = 0.001% HA LYS+ 58 - HN GLY 72 10.36 +/- 0.56 0.212% * 0.2116% (0.54 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 72 11.78 +/- 0.38 0.096% * 0.0970% (0.25 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 72 15.29 +/- 0.66 0.020% * 0.2533% (0.65 0.02 0.02) = 0.000% HB THR 42 - HN GLY 72 23.40 +/- 0.55 0.002% * 0.1309% (0.33 0.02 0.02) = 0.000% HA SER 103 - HN GLY 72 37.73 +/- 5.35 0.000% * 0.0611% (0.16 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 72 52.84 +/- 8.70 0.000% * 0.2666% (0.68 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 72 45.09 +/- 7.94 0.000% * 0.0538% (0.14 0.02 0.02) = 0.000% HA SER 113 - HN GLY 72 61.91 +/- 9.19 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.17, residual support = 66.7: HB2 LEU 71 - HN GLY 72 3.54 +/- 0.39 99.871% * 99.4011% (0.88 8.17 66.72) = 100.000% kept HG3 PRO 23 - HN GLY 72 12.36 +/- 0.16 0.066% * 0.0683% (0.25 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLY 72 13.28 +/- 0.70 0.048% * 0.0837% (0.30 0.02 0.02) = 0.000% HB3 GLU- 19 - HN GLY 72 19.65 +/- 0.77 0.004% * 0.1966% (0.71 0.02 0.02) = 0.000% HB2 MET 46 - HN GLY 72 19.71 +/- 0.41 0.004% * 0.1390% (0.50 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLY 72 18.82 +/- 0.65 0.006% * 0.0683% (0.25 0.02 0.02) = 0.000% QB GLU- 94 - HN GLY 72 25.64 +/- 2.98 0.001% * 0.0430% (0.16 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.76, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.39, support = 4.29, residual support = 36.6: HB3 LEU 71 - HN GLY 72 4.03 +/- 0.40 58.256% * 44.7950% (0.71 7.83 66.72) = 54.798% kept QD1 LEU 71 - HN GLY 72 4.48 +/- 0.54 39.538% * 54.4389% (0.88 7.69 66.72) = 45.198% HB3 LYS+ 58 - HN GLY 72 8.15 +/- 0.64 0.887% * 0.0867% (0.54 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN GLY 72 7.96 +/- 0.28 1.010% * 0.0441% (0.27 0.02 0.02) = 0.001% HB2 LEU 61 - HN GLY 72 10.51 +/- 0.59 0.186% * 0.0752% (0.47 0.02 0.02) = 0.000% QB ARG+ 78 - HN GLY 72 12.44 +/- 0.27 0.065% * 0.1379% (0.86 0.02 0.02) = 0.000% QG2 THR 10 - HN GLY 72 13.92 +/- 0.26 0.033% * 0.0432% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLY 72 17.38 +/- 0.99 0.010% * 0.1092% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLY 72 17.00 +/- 0.61 0.010% * 0.0487% (0.30 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLY 72 20.32 +/- 0.53 0.004% * 0.0809% (0.50 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLY 72 44.23 +/- 8.16 0.000% * 0.1401% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.714, support = 0.0167, residual support = 0.0167: HB2 SER 27 - HN GLY 72 11.25 +/- 0.39 67.765% * 21.1190% (0.86 0.02 0.02) = 83.252% kept HB THR 62 - HN GLY 72 14.31 +/- 0.54 16.067% * 11.5133% (0.47 0.02 0.02) = 10.761% HA LEU 35 - HN GLY 72 16.76 +/- 0.40 6.229% * 8.2131% (0.33 0.02 0.02) = 2.976% HA ASP- 55 - HN GLY 72 16.16 +/- 0.60 8.025% * 3.8325% (0.16 0.02 0.02) = 1.789% HA VAL 82 - HN GLY 72 20.80 +/- 0.40 1.704% * 11.5133% (0.47 0.02 0.02) = 1.141% HA LYS+ 109 - HN GLY 72 49.83 +/- 8.82 0.028% * 21.4501% (0.87 0.02 0.02) = 0.035% HA SER 95 - HN GLY 72 31.88 +/- 3.15 0.171% * 3.3765% (0.14 0.02 0.02) = 0.034% HA THR 111 - HN GLY 72 55.83 +/- 9.13 0.011% * 18.9823% (0.77 0.02 0.02) = 0.012% Distance limit 5.00 A violated in 20 structures by 6.25 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.197, support = 4.09, residual support = 9.82: QD LYS+ 69 - HN GLY 72 4.78 +/- 0.12 86.011% * 84.7036% (0.20 4.10 9.85) = 99.697% kept QD LYS+ 58 - HN GLY 72 8.02 +/- 1.33 6.958% * 1.6647% (0.80 0.02 0.02) = 0.159% HB3 LYS+ 58 - HN GLY 72 8.15 +/- 0.64 4.015% * 1.4990% (0.72 0.02 0.02) = 0.082% QD LYS+ 66 - HN GLY 72 8.69 +/- 0.14 2.431% * 1.4864% (0.71 0.02 0.02) = 0.049% HB3 GLN 49 - HN GLY 72 12.57 +/- 0.42 0.268% * 1.5505% (0.74 0.02 0.02) = 0.006% QG2 THR 10 - HN GLY 72 13.92 +/- 0.26 0.143% * 1.4267% (0.68 0.02 0.02) = 0.003% HB2 LEU 57 - HN GLY 72 14.66 +/- 0.50 0.106% * 1.8398% (0.88 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN GLY 72 17.42 +/- 0.66 0.038% * 1.3479% (0.65 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN GLY 72 19.30 +/- 0.43 0.020% * 1.7135% (0.82 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 72 21.97 +/- 0.50 0.009% * 0.9766% (0.47 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 72 60.66 +/- 8.36 0.000% * 1.7914% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 9.2, residual support = 36.5: T HN ASP- 70 - HN GLY 72 3.86 +/- 0.08 99.794% * 99.5011% (0.80 9.20 36.53) = 100.000% kept HN ASP- 52 - HN GLY 72 11.26 +/- 0.63 0.175% * 0.0745% (0.27 0.02 0.02) = 0.000% HN ASP- 55 - HN GLY 72 15.09 +/- 0.61 0.029% * 0.1269% (0.47 0.02 0.02) = 0.000% HN ASP- 90 - HN GLY 72 26.86 +/- 1.08 0.001% * 0.1657% (0.61 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 37.19 +/- 5.35 0.000% * 0.0992% (0.37 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 54.81 +/- 8.99 0.000% * 0.0326% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 29 - HN GLY 72 12.56 +/- 0.42 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.12 A violated in 20 structures by 7.44 A, eliminated. Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 12.98 +/- 0.32 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.48 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.143, support = 0.0183, residual support = 5.5: HB3 LEU 68 - HN GLY 72 5.57 +/- 0.18 95.827% * 3.9070% (0.16 0.02 6.00) = 91.698% kept QG2 THR 2 - HN GLY 72 10.39 +/- 1.01 2.675% * 6.2028% (0.25 0.02 0.02) = 4.063% HG3 LYS+ 32 - HN GLY 72 14.60 +/- 1.01 0.336% * 21.1036% (0.84 0.02 0.02) = 1.736% QG2 THR 10 - HN GLY 72 13.92 +/- 0.26 0.406% * 6.3555% (0.25 0.02 0.02) = 0.632% HB3 LYS+ 20 - HN GLY 72 14.86 +/- 0.37 0.275% * 9.1716% (0.37 0.02 0.02) = 0.618% HG3 LYS+ 20 - HN GLY 72 17.65 +/- 0.53 0.099% * 21.5299% (0.86 0.02 0.02) = 0.521% QG2 THR 11 - HN GLY 72 18.37 +/- 0.56 0.078% * 22.2597% (0.89 0.02 0.02) = 0.423% HG3 ARG+ 78 - HN GLY 72 14.97 +/- 0.35 0.262% * 3.9070% (0.16 0.02 0.02) = 0.250% QG2 THR 14 - HN GLY 72 20.45 +/- 1.46 0.043% * 5.5628% (0.22 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 10 structures by 0.11 A, eliminated. Peak unassigned. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 3.77, residual support = 17.2: QG2 VAL 73 - HN GLY 72 5.47 +/- 0.09 84.268% * 96.1305% (0.22 3.77 17.17) = 99.909% kept QD1 ILE 79 - HN GLY 72 8.29 +/- 0.58 7.533% * 0.4549% (0.20 0.02 0.02) = 0.042% QD1 LEU 31 - HN GLY 72 8.75 +/- 0.41 5.233% * 0.5095% (0.22 0.02 0.02) = 0.033% QG2 VAL 4 - HN GLY 72 11.55 +/- 0.30 0.962% * 0.4549% (0.20 0.02 0.02) = 0.005% QG1 VAL 4 - HN GLY 72 12.01 +/- 0.30 0.759% * 0.3579% (0.16 0.02 0.02) = 0.003% QD1 LEU 57 - HN GLY 72 12.78 +/- 0.69 0.559% * 0.4549% (0.20 0.02 0.02) = 0.003% QD1 ILE 48 - HN GLY 72 12.61 +/- 0.57 0.589% * 0.3153% (0.14 0.02 0.02) = 0.002% QG1 VAL 82 - HN GLY 72 16.94 +/- 0.37 0.096% * 1.3219% (0.58 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.182, support = 8.11, residual support = 78.6: HG2 LYS+ 58 - HN GLY 59 4.08 +/- 0.35 98.420% * 98.1055% (0.18 8.11 78.60) = 99.997% kept QG2 THR 10 - HN GLY 59 10.44 +/- 0.24 0.382% * 0.3989% (0.30 0.02 0.02) = 0.002% HG2 ARG+ 78 - HN GLY 59 11.62 +/- 1.36 0.295% * 0.3332% (0.25 0.02 0.02) = 0.001% HG12 ILE 79 - HN GLY 59 9.76 +/- 0.82 0.696% * 0.0699% (0.05 0.02 0.02) = 0.001% HG13 ILE 9 - HN GLY 59 15.95 +/- 0.72 0.031% * 0.3683% (0.28 0.02 0.02) = 0.000% QB ALA 13 - HN GLY 59 16.53 +/- 0.47 0.024% * 0.2897% (0.22 0.02 0.02) = 0.000% QB ALA 65 - HN GLY 59 13.03 +/- 0.49 0.103% * 0.0616% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN GLY 59 16.45 +/- 0.63 0.026% * 0.1942% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 59 16.74 +/- 0.63 0.023% * 0.1789% (0.13 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1335 (4.40, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.251, support = 4.69, residual support = 24.0: O HA1 GLY 59 - HN GLY 59 2.89 +/- 0.09 75.729% * 97.7823% (0.25 4.70 24.03) = 99.926% kept O HA LYS+ 58 - HN GLY 59 3.51 +/- 0.06 24.005% * 0.2235% (0.13 0.02 78.60) = 0.072% HA GLN 56 - HN GLY 59 7.49 +/- 0.20 0.257% * 0.4324% (0.26 0.02 0.02) = 0.002% HA ASP- 70 - HN GLY 59 13.65 +/- 0.71 0.007% * 0.4601% (0.28 0.02 0.02) = 0.000% HB THR 42 - HN GLY 59 20.90 +/- 0.38 0.001% * 0.2622% (0.16 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 19.61 +/- 0.35 0.001% * 0.0873% (0.05 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 33.40 +/- 4.54 0.000% * 0.1386% (0.08 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 40.97 +/- 7.79 0.000% * 0.1243% (0.08 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 48.45 +/- 8.45 0.000% * 0.3023% (0.18 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 57.43 +/- 9.04 0.000% * 0.1871% (0.11 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1336 (1.85, 6.90, 104.17 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 5.08, residual support = 44.5: HB2 LYS+ 58 - HN GLY 59 4.21 +/- 0.17 14.592% * 86.7058% (0.27 8.96 78.60) = 56.666% kept HB3 LYS+ 58 - HN GLY 59 3.17 +/- 0.30 80.183% * 12.0578% (0.05 7.23 78.60) = 43.304% QB GLU- 60 - HN GLY 59 5.47 +/- 0.14 3.454% * 0.1396% (0.19 0.02 26.29) = 0.022% HB2 LEU 50 - HN GLY 59 6.41 +/- 0.63 1.713% * 0.1051% (0.15 0.02 6.44) = 0.008% QB LYS+ 32 - HN GLY 59 11.94 +/- 0.33 0.030% * 0.2116% (0.29 0.02 0.02) = 0.000% HB VAL 82 - HN GLY 59 14.51 +/- 0.77 0.010% * 0.2116% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLY 59 15.99 +/- 0.64 0.005% * 0.1309% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLY 59 15.46 +/- 0.56 0.006% * 0.0810% (0.11 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLY 59 21.45 +/- 1.31 0.001% * 0.2140% (0.30 0.02 0.02) = 0.000% HB VAL 39 - HN GLY 59 17.76 +/- 0.44 0.003% * 0.0427% (0.06 0.02 0.02) = 0.000% QB GLU- 89 - HN GLY 59 18.86 +/- 0.98 0.002% * 0.0333% (0.05 0.02 0.02) = 0.000% QB GLU- 98 - HN GLY 59 24.33 +/- 2.81 0.001% * 0.0666% (0.09 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.95, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.301, support = 8.62, residual support = 105.4: HG LEU 57 - HN GLY 59 2.57 +/- 0.41 99.976% * 99.6330% (0.30 8.62 105.45) = 100.000% kept HG3 ARG+ 74 - HN GLY 59 13.42 +/- 1.01 0.010% * 0.2306% (0.30 0.02 0.02) = 0.000% QG2 VAL 43 - HN GLY 59 12.62 +/- 0.39 0.013% * 0.0576% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HN GLY 59 18.97 +/- 0.66 0.001% * 0.0788% (0.10 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 10.0, residual support = 78.6: T HN LYS+ 58 - HN GLY 59 2.26 +/- 0.07 99.996% * 99.9008% (0.29 10.00 78.60) = 100.000% kept HN THR 10 - HN GLY 59 12.58 +/- 0.30 0.004% * 0.0992% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1339 (0.74, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 0.0169, residual support = 0.0169: QD1 LEU 61 - HN GLY 59 5.96 +/- 0.71 87.495% * 28.0920% (0.23 0.02 0.02) = 84.406% kept QG2 ILE 48 - HN GLY 59 8.96 +/- 0.85 10.933% * 36.4334% (0.30 0.02 0.02) = 13.678% QD2 LEU 35 - HN GLY 59 12.02 +/- 0.47 1.573% * 35.4746% (0.29 0.02 0.02) = 1.916% Distance limit 5.28 A violated in 15 structures by 0.76 A, eliminated. Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 5.94, residual support = 105.4: HA LEU 57 - HN GLY 59 3.55 +/- 0.20 100.000% *100.0000% (0.17 5.94 105.45) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 9.64, residual support = 105.4: QD2 LEU 57 - HN GLY 59 2.44 +/- 0.28 100.000% *100.0000% (0.26 9.64 105.45) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 4.89, residual support = 24.0: O HA2 GLY 59 - HN GLY 59 2.64 +/- 0.12 99.998% * 99.6397% (0.29 4.89 24.03) = 100.000% kept HA VAL 43 - HN GLY 59 15.82 +/- 0.43 0.002% * 0.3603% (0.26 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.244, support = 7.22, residual support = 78.5: HB3 LYS+ 58 - HN GLY 59 3.17 +/- 0.30 69.419% * 97.4753% (0.24 7.23 78.60) = 99.864% kept HB3 GLN 49 - HN GLY 59 4.18 +/- 0.36 14.342% * 0.2878% (0.26 0.02 0.02) = 0.061% HB2 LEU 57 - HN GLY 59 4.56 +/- 0.45 10.399% * 0.3252% (0.29 0.02 105.45) = 0.050% QD LYS+ 58 - HN GLY 59 5.09 +/- 0.35 5.739% * 0.2878% (0.26 0.02 78.60) = 0.024% QG2 THR 10 - HN GLY 59 10.44 +/- 0.24 0.056% * 0.2541% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN GLY 59 11.54 +/- 0.50 0.031% * 0.2975% (0.27 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLY 59 16.10 +/- 0.50 0.004% * 0.2771% (0.25 0.02 0.02) = 0.000% QD LYS+ 69 - HN GLY 59 14.07 +/- 0.56 0.009% * 0.0657% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN GLY 59 20.44 +/- 0.45 0.001% * 0.2279% (0.21 0.02 0.02) = 0.000% HB3 LEU 37 - HN GLY 59 22.59 +/- 0.38 0.001% * 0.1878% (0.17 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLY 59 56.61 +/- 8.41 0.000% * 0.3138% (0.28 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.14, 6.90, 104.17 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 ARG+ 78 - HN GLY 59 11.65 +/- 0.91 24.872% * 18.1000% (0.28 0.02 0.02) = 38.963% QG2 THR 10 - HN GLY 59 10.44 +/- 0.24 44.903% * 7.1296% (0.11 0.02 0.02) = 27.708% HB3 LEU 68 - HN GLY 59 13.16 +/- 0.80 11.970% * 18.1000% (0.28 0.02 0.02) = 18.753% QG2 THR 14 - HN GLY 59 16.18 +/- 1.36 3.643% * 16.3776% (0.25 0.02 0.02) = 5.163% HG2 ARG+ 74 - HN GLY 59 13.96 +/- 0.90 8.636% * 4.8892% (0.08 0.02 0.02) = 3.654% HB3 LYS+ 20 - HN GLY 59 16.76 +/- 0.32 2.605% * 12.6842% (0.19 0.02 0.02) = 2.860% QG2 THR 2 - HN GLY 59 18.12 +/- 1.57 1.878% * 15.7005% (0.24 0.02 0.02) = 2.552% HG3 LYS+ 20 - HN GLY 59 18.48 +/- 0.56 1.472% * 2.6536% (0.04 0.02 0.02) = 0.338% QG2 THR 111 - HN GLY 59 42.89 +/- 7.64 0.021% * 4.3653% (0.07 0.02 0.02) = 0.008% Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.285, support = 8.47, residual support = 78.6: HG3 LYS+ 58 - HN GLY 59 4.83 +/- 0.30 96.527% * 98.7508% (0.28 8.48 78.60) = 99.995% kept QG2 THR 10 - HN GLY 59 10.44 +/- 0.24 1.013% * 0.2130% (0.26 0.02 0.02) = 0.002% HG12 ILE 48 - HN GLY 59 9.71 +/- 0.32 1.559% * 0.0840% (0.10 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLY 59 11.90 +/- 0.55 0.451% * 0.0685% (0.08 0.02 0.02) = 0.000% HB3 LEU 35 - HN GLY 59 14.26 +/- 0.33 0.156% * 0.1594% (0.19 0.02 0.02) = 0.000% QG LYS+ 92 - HN GLY 59 16.53 +/- 3.01 0.169% * 0.0760% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN GLY 59 17.61 +/- 0.66 0.045% * 0.2415% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 59 16.47 +/- 0.40 0.065% * 0.0685% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN GLY 59 21.05 +/- 0.29 0.015% * 0.1789% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLY 59 71.00 +/- 8.16 0.000% * 0.1594% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.41, residual support = 3.41: HA PHE 51 - HN GLY 59 4.78 +/- 0.30 99.764% * 98.9765% (0.17 3.41 3.41) = 99.998% kept HA LEU 7 - HN GLY 59 13.19 +/- 0.26 0.236% * 1.0235% (0.30 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1349 (2.95, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1350 (1.28, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (5.22, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (9.78, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.79, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (6.71, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (6.96, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (2.72, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (0.83, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (8.80, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (8.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1360 (3.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (1.07, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1362 (4.85, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (5.13, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 9.83, residual support = 164.5: O HA LEU 57 - HN LYS+ 58 2.18 +/- 0.01 100.000% *100.0000% (0.67 9.83 164.45) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 9.75, residual support = 233.7: HG2 LYS+ 58 - HN LYS+ 58 2.21 +/- 0.25 99.958% * 98.8745% (0.90 9.75 233.67) = 100.000% kept QG2 THR 10 - HN LYS+ 58 9.37 +/- 0.25 0.021% * 0.2197% (0.98 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN LYS+ 58 10.01 +/- 1.28 0.016% * 0.1070% (0.48 0.02 0.02) = 0.000% QB ALA 65 - HN LYS+ 58 14.13 +/- 0.52 0.002% * 0.0904% (0.40 0.02 0.02) = 0.000% HG13 ILE 9 - HN LYS+ 58 15.23 +/- 0.73 0.001% * 0.1333% (0.59 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 58 16.43 +/- 0.43 0.001% * 0.2155% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 58 17.01 +/- 0.59 0.001% * 0.1836% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 58 17.20 +/- 0.57 0.001% * 0.1760% (0.78 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.1, residual support = 39.9: HA PHE 51 - HN LYS+ 58 2.63 +/- 0.26 99.978% * 99.6362% (0.92 8.10 39.89) = 100.000% kept HA LEU 7 - HN LYS+ 58 11.77 +/- 0.19 0.014% * 0.1069% (0.40 0.02 0.02) = 0.000% HA THR 11 - HN LYS+ 58 13.91 +/- 0.43 0.005% * 0.1682% (0.63 0.02 0.02) = 0.000% HA MET 46 - HN LYS+ 58 15.89 +/- 0.28 0.002% * 0.0887% (0.33 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 10.0, residual support = 78.6: T HN GLY 59 - HN LYS+ 58 2.26 +/- 0.07 99.969% * 99.9040% (0.97 10.00 78.60) = 100.000% kept HE22 GLN 56 - HN LYS+ 58 9.13 +/- 0.98 0.031% * 0.0273% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HN LYS+ 58 17.63 +/- 1.04 0.000% * 0.0688% (0.33 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.86, 9.49, 128.40 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 5.13, residual support = 120.0: O HB2 LYS+ 58 - HN LYS+ 58 3.61 +/- 0.02 12.404% * 87.0529% (0.92 10.00 233.67) = 51.333% kept O HB3 LYS+ 58 - HN LYS+ 58 2.61 +/- 0.04 86.183% * 11.8773% (0.15 8.67 233.67) = 48.661% HB2 LEU 50 - HN LYS+ 58 5.92 +/- 0.59 1.225% * 0.0757% (0.40 0.02 6.02) = 0.004% QB GLU- 60 - HN LYS+ 58 7.38 +/- 0.20 0.172% * 0.1336% (0.71 0.02 0.02) = 0.001% QB LYS+ 32 - HN LYS+ 58 12.65 +/- 0.38 0.007% * 0.1741% (0.92 0.02 0.02) = 0.000% HB VAL 82 - HN LYS+ 58 14.66 +/- 0.82 0.003% * 0.1741% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 58 15.58 +/- 0.60 0.002% * 0.1264% (0.67 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 58 19.89 +/- 1.36 0.001% * 0.1776% (0.94 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 58 16.27 +/- 0.62 0.002% * 0.0568% (0.30 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 18.08 +/- 0.43 0.001% * 0.0459% (0.24 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 18.97 +/- 0.94 0.001% * 0.0364% (0.19 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 58 25.32 +/- 2.49 0.000% * 0.0691% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 10.0, residual support = 164.5: QD2 LEU 57 - HN LYS+ 58 2.76 +/- 0.26 100.000% *100.0000% (0.75 10.00 164.45) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 8.67, residual support = 233.6: O HB3 LYS+ 58 - HN LYS+ 58 2.61 +/- 0.04 83.233% * 98.2909% (0.84 8.67 233.67) = 99.967% kept QD LYS+ 58 - HN LYS+ 58 3.81 +/- 0.35 10.078% * 0.1282% (0.48 0.02 233.67) = 0.016% HB2 LEU 57 - HN LYS+ 58 4.32 +/- 0.08 4.107% * 0.1809% (0.67 0.02 164.45) = 0.009% HB3 GLN 49 - HN LYS+ 58 4.73 +/- 0.27 2.515% * 0.2611% (0.97 0.02 0.02) = 0.008% QG2 THR 10 - HN LYS+ 58 9.37 +/- 0.25 0.040% * 0.1946% (0.72 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 58 10.66 +/- 0.41 0.019% * 0.0586% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 58 12.68 +/- 0.44 0.007% * 0.1386% (0.51 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 58 16.74 +/- 0.49 0.001% * 0.2628% (0.97 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 58 22.83 +/- 0.39 0.000% * 0.2432% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 58 20.34 +/- 0.47 0.000% * 0.0813% (0.30 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 58 57.05 +/- 8.00 0.000% * 0.1598% (0.59 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1372 (4.38, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.875, support = 10.0, residual support = 233.7: O HA LYS+ 58 - HN LYS+ 58 2.89 +/- 0.01 94.601% * 99.2018% (0.88 10.00 233.67) = 99.995% kept HA1 GLY 59 - HN LYS+ 58 4.91 +/- 0.07 3.983% * 0.0830% (0.37 0.02 78.60) = 0.004% HA GLN 56 - HN LYS+ 58 5.84 +/- 0.09 1.403% * 0.0909% (0.40 0.02 0.02) = 0.001% HA ASP- 70 - HN LYS+ 58 13.71 +/- 0.60 0.009% * 0.2042% (0.90 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 58 18.71 +/- 0.31 0.001% * 0.1252% (0.55 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 58 16.51 +/- 0.64 0.003% * 0.0438% (0.19 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 21.94 +/- 0.40 0.001% * 0.0341% (0.15 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 48.84 +/- 8.03 0.000% * 0.2168% (0.96 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.94, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 10.0, residual support = 164.5: HG LEU 57 - HN LYS+ 58 3.47 +/- 0.29 98.493% * 99.3186% (0.71 10.00 164.45) = 99.999% kept QG1 VAL 73 - HN LYS+ 58 7.32 +/- 0.38 1.404% * 0.0844% (0.30 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN LYS+ 58 12.07 +/- 0.88 0.071% * 0.2091% (0.75 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 58 13.96 +/- 0.58 0.026% * 0.0844% (0.30 0.02 0.02) = 0.000% QD1 LEU 37 - HN LYS+ 58 19.12 +/- 0.75 0.004% * 0.2190% (0.78 0.02 0.02) = 0.000% QG1 VAL 97 - HN LYS+ 58 22.71 +/- 3.10 0.002% * 0.0844% (0.30 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 9.59, residual support = 164.4: QD1 LEU 57 - HN LYS+ 58 4.68 +/- 0.40 87.869% * 98.9702% (0.92 9.59 164.45) = 99.976% kept QD1 ILE 79 - HN LYS+ 58 7.39 +/- 0.56 6.771% * 0.2064% (0.92 0.02 0.02) = 0.016% QG2 VAL 73 - HN LYS+ 58 8.60 +/- 0.74 2.761% * 0.2014% (0.90 0.02 0.02) = 0.006% QG2 ILE 48 - HN LYS+ 58 9.41 +/- 0.67 1.666% * 0.0382% (0.17 0.02 0.02) = 0.001% QG1 VAL 82 - HN LYS+ 58 11.30 +/- 0.31 0.478% * 0.1148% (0.51 0.02 0.02) = 0.001% QD2 LEU 35 - HN LYS+ 58 11.76 +/- 0.45 0.385% * 0.0486% (0.22 0.02 0.02) = 0.000% QG2 VAL 4 - HN LYS+ 58 16.96 +/- 0.30 0.041% * 0.2064% (0.92 0.02 0.02) = 0.000% QG1 VAL 4 - HN LYS+ 58 17.90 +/- 0.25 0.030% * 0.2139% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 6.83, residual support = 34.7: T HN ASP- 52 - HN LYS+ 58 4.07 +/- 0.29 97.361% * 98.5176% (0.51 6.83 34.68) = 99.995% kept HN ASP- 55 - HN LYS+ 58 7.53 +/- 0.14 2.562% * 0.1692% (0.30 0.02 0.02) = 0.005% HN ASP- 70 - HN LYS+ 58 14.09 +/- 0.54 0.063% * 0.5470% (0.97 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 58 18.29 +/- 1.14 0.013% * 0.4917% (0.88 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 58 33.48 +/- 4.13 0.001% * 0.1221% (0.22 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 50.82 +/- 8.24 0.000% * 0.1524% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 6.71, residual support = 78.6: HA2 GLY 59 - HN LYS+ 58 4.74 +/- 0.07 100.000% *100.0000% (0.17 6.71 78.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 7.0, residual support = 39.9: QD PHE 51 - HN LYS+ 58 4.36 +/- 0.24 99.778% * 99.6080% (0.67 7.00 39.89) = 99.999% kept QD TYR 5 - HN LYS+ 58 12.22 +/- 0.43 0.222% * 0.3920% (0.92 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.683, support = 2.8, residual support = 30.0: QB MET 18 - HN ILE 9 2.05 +/- 0.18 80.024% * 90.9900% (0.68 2.81 30.06) = 99.828% kept O HB ILE 9 - HN ILE 9 2.68 +/- 0.07 17.080% * 0.7206% (0.76 0.02 46.08) = 0.169% HG3 GLU- 60 - HN ILE 48 4.42 +/- 0.53 1.080% * 0.0747% (0.08 0.02 9.09) = 0.001% HB ILE 79 - HN ILE 9 6.52 +/- 0.38 0.085% * 0.7876% (0.83 0.02 1.84) = 0.001% HB2 GLU- 19 - HN ILE 9 6.17 +/- 0.25 0.130% * 0.4590% (0.48 0.02 0.02) = 0.001% HG3 GLN 49 - HN ILE 48 4.13 +/- 0.61 1.521% * 0.0208% (0.02 0.02 30.78) = 0.000% HG3 MET 46 - HN ILE 48 7.07 +/- 0.29 0.052% * 0.0707% (0.07 0.02 12.18) = 0.000% HB3 LYS+ 34 - HN ILE 9 10.74 +/- 0.29 0.004% * 0.8457% (0.89 0.02 0.02) = 0.000% HG3 MET 46 - HN ILE 9 12.46 +/- 0.28 0.002% * 0.8920% (0.94 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 9.33 +/- 0.28 0.010% * 0.0624% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 9 13.81 +/- 0.47 0.001% * 0.3539% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ILE 9 16.48 +/- 0.47 0.000% * 0.9429% (1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HN ILE 9 13.47 +/- 0.35 0.001% * 0.2622% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 12.27 +/- 0.35 0.002% * 0.0670% (0.07 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 48 12.42 +/- 0.30 0.002% * 0.0571% (0.06 0.02 0.02) = 0.000% QB MET 18 - HN ILE 48 12.86 +/- 0.24 0.001% * 0.0513% (0.05 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 9 21.90 +/- 2.73 0.000% * 0.7876% (0.83 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 17.28 +/- 3.17 0.001% * 0.0624% (0.07 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 23.39 +/- 3.79 0.000% * 0.6100% (0.64 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 16.33 +/- 3.38 0.001% * 0.0335% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 14.63 +/- 0.75 0.001% * 0.0280% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 18.69 +/- 4.17 0.000% * 0.0393% (0.04 0.02 0.02) = 0.000% QG MET 96 - HN ILE 9 23.59 +/- 2.61 0.000% * 0.4228% (0.45 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 21.85 +/- 3.92 0.000% * 0.0483% (0.05 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 9 26.07 +/- 3.11 0.000% * 0.4961% (0.52 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 18.65 +/- 0.34 0.000% * 0.0364% (0.04 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 55.52 +/- 6.06 0.000% * 0.7206% (0.76 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 54.46 +/- 7.73 0.000% * 0.0571% (0.06 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 2.21, residual support = 5.52: O HA GLU- 8 - HN ILE 9 2.30 +/- 0.04 99.976% * 99.2128% (0.60 2.21 5.52) = 100.000% kept HA PHE 16 - HN ILE 9 9.49 +/- 0.36 0.021% * 0.6635% (0.45 0.02 0.02) = 0.000% HA GLU- 8 - HN ILE 48 14.05 +/- 0.18 0.002% * 0.0711% (0.05 0.02 0.02) = 0.000% HA PHE 16 - HN ILE 48 19.24 +/- 0.54 0.000% * 0.0526% (0.04 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.84, 9.13, 124.51 ppm): 26 chemical-shift based assignments, quality = 0.146, support = 3.96, residual support = 37.4: QG2 THR 10 - HN ILE 9 3.89 +/- 0.11 66.778% * 73.6250% (0.15 4.09 38.59) = 96.897% kept HB3 MET 46 - HN ILE 48 5.01 +/- 0.12 14.897% * 10.2255% (0.02 3.52 12.18) = 3.002% HG LEU 35 - HN ILE 9 7.52 +/- 0.48 1.360% * 1.1579% (0.48 0.02 0.02) = 0.031% QB LYS+ 32 - HN ILE 48 5.77 +/- 0.36 6.780% * 0.1441% (0.06 0.02 0.02) = 0.019% HG3 PRO 17 - HN ILE 9 9.31 +/- 0.38 0.365% * 1.7274% (0.72 0.02 0.02) = 0.012% HB2 LEU 35 - HN ILE 9 9.25 +/- 0.30 0.377% * 1.1579% (0.48 0.02 0.02) = 0.009% HB2 LEU 50 - HN ILE 9 10.93 +/- 0.70 0.145% * 2.2957% (0.96 0.02 0.02) = 0.007% HB VAL 82 - HN ILE 9 10.96 +/- 0.90 0.149% * 1.8180% (0.76 0.02 0.02) = 0.005% QB GLU- 60 - HN ILE 48 6.14 +/- 0.42 4.931% * 0.0330% (0.01 0.02 9.09) = 0.003% QB LYS+ 32 - HN ILE 9 11.74 +/- 0.28 0.089% * 1.8180% (0.76 0.02 0.02) = 0.003% HB2 LEU 35 - HN ILE 48 7.68 +/- 0.27 1.159% * 0.0917% (0.04 0.02 0.02) = 0.002% HB2 LEU 50 - HN ILE 48 8.79 +/- 0.44 0.533% * 0.1819% (0.08 0.02 0.02) = 0.002% HB VAL 82 - HN ILE 48 8.55 +/- 0.38 0.615% * 0.1441% (0.06 0.02 2.96) = 0.002% HG2 LYS+ 32 - HN ILE 48 8.91 +/- 0.50 0.495% * 0.1690% (0.07 0.02 0.02) = 0.002% HG LEU 35 - HN ILE 48 8.41 +/- 0.71 0.776% * 0.0917% (0.04 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ILE 9 14.70 +/- 0.29 0.023% * 2.1334% (0.89 0.02 0.02) = 0.001% HB3 MET 46 - HN ILE 9 13.04 +/- 0.26 0.048% * 0.7342% (0.31 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ILE 9 16.53 +/- 0.42 0.012% * 0.8928% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 15.13 +/- 0.39 0.020% * 0.4724% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.232% * 0.0286% (0.01 0.02 0.02) = 0.000% QB GLU- 60 - HN ILE 9 16.10 +/- 0.35 0.014% * 0.4166% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 11.08 +/- 0.58 0.131% * 0.0374% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ILE 48 12.70 +/- 0.45 0.056% * 0.0707% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 9 17.99 +/- 0.37 0.007% * 0.3670% (0.15 0.02 0.02) = 0.000% HG3 PRO 17 - HN ILE 48 20.72 +/- 0.80 0.003% * 0.1369% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ILE 48 18.25 +/- 0.43 0.006% * 0.0291% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) Peak 1385 (1.49, 9.13, 124.51 ppm): 16 chemical-shift based assignments, quality = 0.613, support = 3.1, residual support = 39.1: HG12 ILE 9 - HN ILE 9 2.47 +/- 0.65 79.948% * 37.1698% (0.72 3.65 46.08) = 84.783% kept QG2 THR 10 - HN ILE 9 3.89 +/- 0.11 8.380% * 55.2334% (0.96 4.09 38.59) = 13.205% HB3 ARG+ 47 - HN ILE 48 3.87 +/- 0.45 10.817% * 6.5185% (0.07 6.55 42.74) = 2.012% HG12 ILE 79 - HN ILE 9 7.49 +/- 0.58 0.197% * 0.0779% (0.28 0.02 1.84) = 0.000% HB2 LYS+ 21 - HN ILE 9 10.20 +/- 0.58 0.027% * 0.2244% (0.80 0.02 0.02) = 0.000% QD LYS+ 32 - HN ILE 48 6.72 +/- 0.36 0.313% * 0.0062% (0.02 0.02 0.02) = 0.000% HG12 ILE 79 - HN ILE 48 7.00 +/- 0.49 0.242% * 0.0062% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 47 - HN ILE 9 13.32 +/- 0.43 0.005% * 0.2513% (0.89 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 9 14.55 +/- 0.32 0.003% * 0.2704% (0.96 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.027% * 0.0214% (0.08 0.02 0.02) = 0.000% QD LYS+ 32 - HN ILE 9 14.00 +/- 0.45 0.004% * 0.0779% (0.28 0.02 0.02) = 0.000% QG LYS+ 33 - HN ILE 48 11.89 +/- 0.49 0.010% * 0.0214% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 9 15.13 +/- 0.39 0.002% * 0.0808% (0.29 0.02 0.02) = 0.000% HG12 ILE 9 - HN ILE 48 12.50 +/- 0.80 0.011% * 0.0161% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 11.08 +/- 0.58 0.015% * 0.0064% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN ILE 48 19.45 +/- 0.28 0.000% * 0.0178% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (0.85, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.94, support = 2.6, residual support = 46.0: QD1 ILE 9 - HN ILE 9 2.93 +/- 0.54 67.303% * 93.9108% (0.94 2.61 46.08) = 99.733% kept QG2 ILE 9 - HN ILE 9 3.78 +/- 0.01 16.721% * 0.6594% (0.86 0.02 46.08) = 0.174% QG2 ILE 79 - HN ILE 9 3.98 +/- 0.26 12.725% * 0.4304% (0.56 0.02 1.84) = 0.086% QD1 LEU 7 - HN ILE 9 6.90 +/- 0.17 0.447% * 0.3700% (0.48 0.02 0.11) = 0.003% QG1 VAL 84 - HN ILE 48 6.09 +/- 0.74 1.199% * 0.0540% (0.07 0.02 0.02) = 0.001% QD1 LEU 50 - HN ILE 9 9.57 +/- 1.09 0.082% * 0.5520% (0.72 0.02 0.02) = 0.001% QG2 VAL 39 - HN ILE 9 9.68 +/- 0.40 0.062% * 0.6350% (0.83 0.02 0.02) = 0.001% QD1 LEU 68 - HN ILE 9 10.15 +/- 0.28 0.045% * 0.7535% (0.99 0.02 0.02) = 0.001% QD2 LEU 37 - HN ILE 9 10.86 +/- 1.38 0.036% * 0.7336% (0.96 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 48 6.88 +/- 0.48 0.503% * 0.0365% (0.05 0.02 0.02) = 0.000% QG2 ILE 79 - HN ILE 48 7.53 +/- 0.47 0.309% * 0.0341% (0.04 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 48 7.97 +/- 0.51 0.188% * 0.0503% (0.07 0.02 0.02) = 0.000% QG2 ILE 9 - HN ILE 48 8.44 +/- 0.28 0.138% * 0.0523% (0.07 0.02 0.02) = 0.000% QG1 VAL 84 - HN ILE 9 13.92 +/- 1.22 0.007% * 0.6818% (0.89 0.02 0.02) = 0.000% QD1 LEU 50 - HN ILE 48 9.42 +/- 0.24 0.073% * 0.0437% (0.06 0.02 0.02) = 0.000% QD1 ILE 9 - HN ILE 48 10.10 +/- 0.90 0.046% * 0.0570% (0.07 0.02 0.02) = 0.000% QD1 LEU 68 - HN ILE 48 10.46 +/- 0.42 0.039% * 0.0597% (0.08 0.02 0.02) = 0.000% QG2 VAL 84 - HN ILE 9 15.15 +/- 0.62 0.004% * 0.4611% (0.60 0.02 0.02) = 0.000% QD1 LEU 7 - HN ILE 48 10.49 +/- 0.68 0.041% * 0.0293% (0.04 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 48 12.07 +/- 0.85 0.017% * 0.0581% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 9 16.90 +/- 0.56 0.002% * 0.3125% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 12.60 +/- 0.69 0.013% * 0.0248% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 5.06, residual support = 46.1: O HA ILE 9 - HN ILE 9 2.91 +/- 0.00 99.949% * 99.9687% (0.83 5.06 46.08) = 100.000% kept HA ILE 9 - HN ILE 48 10.32 +/- 0.21 0.051% * 0.0313% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 4.03, residual support = 30.1: T HN MET 18 - HN ILE 9 3.73 +/- 0.29 91.313% * 99.1963% (0.86 4.03 30.06) = 99.998% kept HN THR 62 - HN ILE 48 5.69 +/- 0.37 8.582% * 0.0112% (0.02 0.02 0.02) = 0.001% HN TYR 5 - HN ILE 9 12.64 +/- 0.15 0.064% * 0.5669% (0.99 0.02 0.02) = 0.000% HN THR 62 - HN ILE 9 15.79 +/- 0.39 0.017% * 0.1417% (0.25 0.02 0.02) = 0.000% T HN MET 18 - HN ILE 48 15.82 +/- 0.44 0.016% * 0.0390% (0.07 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 48 18.06 +/- 0.22 0.008% * 0.0449% (0.08 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 3.31, residual support = 5.52: HN GLU- 8 - HN ILE 9 4.50 +/- 0.03 99.584% * 97.4485% (0.98 3.31 5.52) = 100.000% kept HN GLY 25 - HN ILE 9 16.85 +/- 0.21 0.036% * 0.4363% (0.72 0.02 0.02) = 0.000% HN GLU- 8 - HN ILE 48 12.91 +/- 0.24 0.180% * 0.0467% (0.08 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 9 17.46 +/- 0.18 0.029% * 0.2255% (0.37 0.02 0.02) = 0.000% HN THR 2 - HN ILE 9 22.64 +/- 0.69 0.006% * 0.5212% (0.86 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 48 14.28 +/- 0.49 0.100% * 0.0179% (0.03 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 9 24.81 +/- 2.92 0.005% * 0.2050% (0.34 0.02 0.02) = 0.000% HN GLY 25 - HN ILE 48 18.83 +/- 0.35 0.019% * 0.0346% (0.06 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 20.28 +/- 3.19 0.029% * 0.0162% (0.03 0.02 0.02) = 0.000% HN THR 106 - HN ILE 9 32.17 +/- 4.94 0.001% * 0.3645% (0.60 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 31.43 +/- 6.18 0.008% * 0.0289% (0.05 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 27.02 +/- 0.79 0.002% * 0.0413% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 9 69.73 +/- 6.67 0.000% * 0.5684% (0.94 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 68.12 +/- 8.26 0.000% * 0.0450% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.191, support = 4.06, residual support = 38.3: QG2 THR 10 - HN ILE 9 3.89 +/- 0.11 81.185% * 90.3305% (0.19 4.09 38.59) = 99.367% kept QB ALA 81 - HN ILE 48 5.47 +/- 0.13 10.709% * 3.5817% (0.04 0.75 5.42) = 0.520% QB ALA 81 - HN ILE 9 5.94 +/- 0.20 6.571% * 1.2054% (0.52 0.02 3.01) = 0.107% HB3 LEU 50 - HN ILE 9 12.37 +/- 0.47 0.081% * 2.2457% (0.98 0.02 0.02) = 0.002% HB3 LEU 50 - HN ILE 48 8.71 +/- 0.22 0.653% * 0.1779% (0.08 0.02 0.02) = 0.002% QD2 LEU 71 - HN ILE 48 9.33 +/- 0.67 0.485% * 0.1779% (0.08 0.02 0.02) = 0.001% QD2 LEU 71 - HN ILE 9 14.46 +/- 0.71 0.033% * 2.2457% (0.98 0.02 0.02) = 0.001% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.283% * 0.0350% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.0603, support = 2.53, residual support = 9.09: HG2 GLU- 60 - HN ILE 48 4.57 +/- 0.46 99.856% * 88.6865% (0.06 2.53 9.09) = 99.993% kept HG2 GLU- 60 - HN ILE 9 15.87 +/- 0.39 0.062% * 8.8423% (0.76 0.02 0.02) = 0.006% HG2 GLN 56 - HN ILE 9 17.37 +/- 1.20 0.044% * 2.2897% (0.20 0.02 0.02) = 0.001% HG2 GLN 56 - HN ILE 48 17.45 +/- 0.41 0.038% * 0.1814% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.38, residual support = 67.3: O HA GLN 49 - HN LEU 50 2.31 +/- 0.04 100.000% * 98.8119% (0.19 6.38 67.35) = 100.000% kept HA GLN 49 - HN ARG+ 110 44.65 +/- 7.73 0.000% * 1.1881% (0.71 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 1.0, residual support = 4.2: O HA LYS+ 109 - HN ARG+ 110 2.35 +/- 0.06 98.439% * 90.1062% (0.88 1.00 4.20) = 99.966% kept HA THR 111 - HN ARG+ 110 4.82 +/- 0.35 1.501% * 1.9917% (0.97 0.02 1.00) = 0.034% HB THR 62 - HN LEU 50 10.29 +/- 0.64 0.015% * 0.4700% (0.23 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 50 8.92 +/- 0.48 0.035% * 0.1167% (0.06 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 50 12.66 +/- 0.32 0.004% * 0.4005% (0.20 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 14.46 +/- 0.48 0.002% * 0.3390% (0.17 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 12.78 +/- 0.10 0.004% * 0.1037% (0.05 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 44.39 +/-10.00 0.000% * 1.8021% (0.88 0.02 0.02) = 0.000% HB2 SER 27 - HN ARG+ 110 48.10 +/-10.38 0.000% * 1.2999% (0.63 0.02 0.02) = 0.000% HA LEU 35 - HN ARG+ 110 41.15 +/- 5.88 0.000% * 1.5357% (0.75 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 38.26 +/- 5.45 0.000% * 0.3977% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 44.04 +/- 7.84 0.000% * 0.4700% (0.23 0.02 0.02) = 0.000% HA LEU 71 - HN ARG+ 110 50.81 +/- 9.57 0.000% * 0.4474% (0.22 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 50.03 +/- 8.04 0.000% * 0.5194% (0.25 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.15, support = 6.05, residual support = 128.8: O HA LEU 28 - HN LEU 28 2.74 +/- 0.01 89.548% * 94.2492% (0.15 6.06 128.91) = 99.946% kept HB3 SER 27 - HN LEU 28 4.07 +/- 0.39 10.370% * 0.4315% (0.21 0.02 18.76) = 0.053% HD3 PRO 23 - HN LEU 28 8.94 +/- 0.35 0.076% * 1.0685% (0.52 0.02 0.02) = 0.001% HA GLU- 36 - HN LEU 28 13.95 +/- 0.27 0.005% * 0.9604% (0.46 0.02 0.02) = 0.000% HA2 GLY 76 - HN LEU 28 17.81 +/- 0.34 0.001% * 1.0153% (0.49 0.02 0.02) = 0.000% QA GLY 86 - HN LEU 28 21.78 +/- 1.08 0.000% * 1.3705% (0.66 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 28 23.02 +/- 0.94 0.000% * 0.9045% (0.44 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.35, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.652, support = 6.06, residual support = 128.9: O HB3 LEU 28 - HN LEU 28 2.27 +/- 0.25 97.476% * 97.7576% (0.65 6.06 128.91) = 99.997% kept HG LEU 28 - HN LEU 28 4.27 +/- 0.26 2.502% * 0.1033% (0.21 0.02 128.91) = 0.003% HB3 LEU 7 - HN LEU 28 12.00 +/- 0.38 0.006% * 0.2557% (0.52 0.02 0.02) = 0.000% HB3 LEU 35 - HN LEU 28 11.61 +/- 0.26 0.007% * 0.2164% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 28 14.23 +/- 0.30 0.002% * 0.3229% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 14.73 +/- 0.31 0.002% * 0.3081% (0.62 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 28 15.76 +/- 0.45 0.001% * 0.3165% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 28 14.14 +/- 0.93 0.002% * 0.1033% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 14.19 +/- 0.63 0.002% * 0.0834% (0.17 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 28 41.27 +/- 9.14 0.000% * 0.3165% (0.64 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 71.67 +/- 8.70 0.000% * 0.2164% (0.44 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 6.06, residual support = 128.9: O HB2 LEU 28 - HN LEU 28 2.65 +/- 0.28 99.961% * 99.4378% (0.67 6.06 128.91) = 100.000% kept HB2 LYS+ 34 - HN LEU 28 11.18 +/- 0.27 0.021% * 0.1244% (0.25 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 28 11.38 +/- 0.54 0.018% * 0.1244% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 28 21.62 +/- 0.41 0.000% * 0.3134% (0.64 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 5.54, residual support = 18.8: O HA SER 27 - HN LEU 28 2.30 +/- 0.03 99.917% * 98.7727% (0.56 5.54 18.76) = 100.000% kept HA ASP- 63 - HN LEU 28 7.55 +/- 0.20 0.082% * 0.3827% (0.61 0.02 6.58) = 0.000% HA ASP- 52 - HN LEU 28 15.94 +/- 0.52 0.001% * 0.1913% (0.30 0.02 0.02) = 0.000% HA MET 18 - HN LEU 28 20.55 +/- 0.27 0.000% * 0.2416% (0.38 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 28 25.81 +/- 1.20 0.000% * 0.4118% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 6.06, residual support = 128.9: QD1 LEU 28 - HN LEU 28 4.06 +/- 0.13 100.000% *100.0000% (0.12 6.06 128.91) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.0946, support = 4.28, residual support = 91.1: QD2 LEU 28 - HN LEU 28 4.01 +/- 0.20 52.299% * 65.1843% (0.13 6.06 128.91) = 70.703% kept HG LEU 71 - HN LEU 28 4.13 +/- 0.31 45.248% * 31.1769% (0.52 0.75 2.93) = 29.257% QD2 LEU 61 - HN LEU 28 7.19 +/- 0.67 1.821% * 0.9437% (0.59 0.02 18.08) = 0.036% QG2 ILE 79 - HN LEU 28 10.19 +/- 0.35 0.194% * 0.6598% (0.41 0.02 0.02) = 0.003% QD2 LEU 7 - HN LEU 28 9.68 +/- 0.42 0.270% * 0.1679% (0.10 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 28 12.17 +/- 0.90 0.071% * 0.2422% (0.15 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 28 12.75 +/- 0.37 0.050% * 0.3358% (0.21 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 28 14.72 +/- 0.39 0.022% * 0.3711% (0.23 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 28 16.35 +/- 0.40 0.011% * 0.6159% (0.38 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 28 15.66 +/- 0.52 0.015% * 0.3025% (0.19 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 8.84, residual support = 77.3: T HN ASN 29 - HN LEU 28 2.79 +/- 0.04 100.000% *100.0000% (0.67 8.84 77.30) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 5.84, residual support = 118.4: HA2 GLY 64 - HN LEU 28 2.58 +/- 0.23 100.000% *100.0000% (0.67 5.84 118.36) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 3.87, residual support = 18.8: HB2 SER 27 - HN LEU 28 3.19 +/- 0.29 99.757% * 97.1828% (0.46 3.87 18.76) = 100.000% kept HA LYS+ 69 - HN LEU 28 9.06 +/- 0.17 0.221% * 0.1281% (0.12 0.02 0.02) = 0.000% HA ASP- 75 - HN LEU 28 14.13 +/- 0.45 0.015% * 0.3848% (0.36 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 28 17.86 +/- 0.45 0.004% * 0.7313% (0.68 0.02 0.02) = 0.000% HA ASP- 55 - HN LEU 28 20.04 +/- 0.49 0.002% * 0.5589% (0.52 0.02 0.02) = 0.000% HA SER 95 - HN LEU 28 27.86 +/- 3.05 0.000% * 0.5311% (0.49 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 28 45.96 +/- 9.58 0.000% * 0.3007% (0.28 0.02 0.02) = 0.000% HA THR 111 - HN LEU 28 51.97 +/- 9.89 0.000% * 0.1824% (0.17 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 1.96, residual support = 6.74: HN LYS+ 66 - HN LEU 28 4.52 +/- 0.21 99.974% * 99.2401% (0.59 1.96 6.74) = 100.000% kept QE PHE 16 - HN LEU 28 19.90 +/- 1.23 0.016% * 0.3989% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - HN LEU 28 21.15 +/- 0.89 0.010% * 0.3610% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 4.67, residual support = 18.8: T HN SER 27 - HN LEU 28 4.58 +/- 0.03 100.000% *100.0000% (0.67 4.67 18.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1407 (4.56, 8.34, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.611, support = 4.39, residual support = 16.7: O HA TYR 100 - HN GLU- 101 2.35 +/- 0.16 74.520% * 97.9148% (0.61 4.39 16.71) = 99.995% kept O HA ASP- 112 - HN ASP- 112 2.83 +/- 0.06 25.457% * 0.0138% (0.02 0.02 0.87) = 0.005% HA THR 41 - HN GLU- 101 14.10 +/- 3.58 0.015% * 0.3234% (0.44 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 101 16.69 +/- 3.28 0.002% * 0.1709% (0.23 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 101 14.10 +/- 1.55 0.003% * 0.0832% (0.11 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 101 20.67 +/- 3.84 0.000% * 0.1897% (0.26 0.02 0.02) = 0.000% HB THR 10 - HN GLU- 101 25.19 +/- 3.23 0.000% * 0.5814% (0.80 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 19.41 +/- 0.39 0.000% * 0.0469% (0.06 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 15.58 +/- 0.23 0.001% * 0.0124% (0.02 0.02 0.02) = 0.000% HA THR 41 - HN LEU 28 19.33 +/- 0.93 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 101 27.97 +/- 3.48 0.000% * 0.1533% (0.21 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 17.53 +/- 0.46 0.000% * 0.0138% (0.02 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 28.29 +/- 5.77 0.000% * 0.0360% (0.05 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 21.81 +/- 1.40 0.000% * 0.0138% (0.02 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 23.85 +/- 1.23 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 34.38 +/- 3.98 0.000% * 0.0832% (0.11 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 34.91 +/- 4.28 0.000% * 0.0739% (0.10 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 44.95 +/- 9.27 0.000% * 0.0314% (0.04 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 47.98 +/- 6.73 0.000% * 0.0962% (0.13 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 112 42.53 +/- 5.78 0.000% * 0.0535% (0.07 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 36.15 +/- 7.63 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 44.31 +/- 7.76 0.000% * 0.0283% (0.04 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 50.63 +/- 6.41 0.000% * 0.0254% (0.03 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 55.04 +/- 9.84 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) HN LEU 28 - HN LEU 28 (0.02) Peak 1409 (1.88, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 14.9: O QB GLU- 101 - HN GLU- 101 2.40 +/- 0.17 98.824% * 95.4942% (0.75 3.55 14.87) = 99.998% kept QB GLU- 98 - HN GLU- 101 7.27 +/- 1.34 0.336% * 0.5887% (0.82 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN LEU 28 6.11 +/- 0.17 0.396% * 0.0075% (0.01 0.02 6.74) = 0.000% QB LYS+ 32 - HN LEU 28 6.31 +/- 0.34 0.340% * 0.0075% (0.01 0.02 5.97) = 0.000% QB GLU- 89 - HN GLU- 101 17.49 +/- 5.04 0.003% * 0.5887% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.06 +/- 0.44 0.039% * 0.0370% (0.05 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 17.53 +/- 3.04 0.001% * 0.5992% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.88 +/- 0.43 0.044% * 0.0150% (0.02 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 11.82 +/- 0.25 0.008% * 0.0352% (0.05 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 23.89 +/- 3.88 0.000% * 0.4361% (0.61 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 20.25 +/- 4.00 0.001% * 0.0927% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 23.42 +/- 5.07 0.000% * 0.1854% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.78 +/- 0.51 0.003% * 0.0217% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 18.98 +/- 2.92 0.001% * 0.0927% (0.13 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.97 +/- 0.59 0.001% * 0.0484% (0.07 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 24.59 +/- 4.00 0.000% * 0.0475% (0.07 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 26.94 +/- 5.17 0.000% * 0.0435% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 36.39 +/- 5.11 0.000% * 0.4590% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 34.27 +/- 6.44 0.000% * 0.0927% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 33.27 +/- 3.89 0.000% * 0.2692% (0.38 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 29.38 +/- 4.58 0.000% * 0.1052% (0.15 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 29.29 +/- 3.50 0.000% * 0.0891% (0.12 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 37.63 +/- 8.42 0.000% * 0.0974% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 33.94 +/- 5.51 0.000% * 0.0974% (0.14 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 18.90 +/- 0.65 0.000% * 0.0075% (0.01 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 25.80 +/- 0.59 0.000% * 0.0475% (0.07 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 25.55 +/- 0.84 0.000% * 0.0085% (0.01 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 45.67 +/- 8.91 0.000% * 0.0722% (0.10 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 44.51 +/- 5.65 0.000% * 0.0991% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 49.22 +/- 9.14 0.000% * 0.0307% (0.04 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 43.58 +/- 7.40 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 44.54 +/- 6.06 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 59.20 +/- 9.32 0.000% * 0.0759% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 56.15 +/- 9.08 0.000% * 0.0446% (0.06 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 49.18 +/- 8.26 0.000% * 0.0174% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 58.11 +/-11.10 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 4.38, residual support = 16.7: QD TYR 100 - HN GLU- 101 3.25 +/- 0.62 81.612% * 99.3599% (0.81 4.38 16.71) = 99.994% kept HD22 ASN 29 - HN LEU 28 4.70 +/- 0.89 18.333% * 0.0276% (0.05 0.02 77.30) = 0.006% QD TYR 107 - HN GLU- 101 18.28 +/- 2.49 0.013% * 0.0824% (0.15 0.02 0.02) = 0.000% HD22 ASN 29 - HN GLU- 101 28.50 +/- 6.80 0.003% * 0.3416% (0.61 0.02 0.02) = 0.000% QD TYR 100 - HN LEU 28 24.62 +/- 6.05 0.015% * 0.0366% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN ASP- 112 13.59 +/- 0.98 0.023% * 0.0136% (0.02 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 30.93 +/- 3.80 0.000% * 0.0751% (0.13 0.02 0.02) = 0.000% HD22 ASN 29 - HN ASP- 112 53.52 +/-11.41 0.000% * 0.0565% (0.10 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 36.42 +/- 7.93 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 3.46, residual support = 34.9: O HB3 ASP- 83 - HN ASP- 83 2.74 +/- 0.40 99.997% * 98.0801% (0.30 3.46 34.92) = 100.000% kept HG3 MET 26 - HN ASP- 83 19.83 +/- 0.61 0.001% * 1.6633% (0.88 0.02 0.02) = 0.000% HB3 ASP- 55 - HN ASP- 83 18.71 +/- 0.83 0.002% * 0.2566% (0.14 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 3.43, residual support = 34.9: O HB2 ASP- 83 - HN ASP- 83 3.19 +/- 0.44 100.000% *100.0000% (0.30 3.43 34.92) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 3.5, residual support = 14.6: O HA VAL 82 - HN ASP- 83 2.43 +/- 0.03 99.996% * 98.1077% (0.87 3.50 14.64) = 100.000% kept HA SER 95 - HN ASP- 83 14.48 +/- 1.43 0.003% * 0.3663% (0.57 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 83 16.83 +/- 0.49 0.001% * 0.3890% (0.61 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 83 20.76 +/- 0.46 0.000% * 0.4328% (0.67 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 22.30 +/- 0.35 0.000% * 0.2539% (0.40 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 35.36 +/- 5.46 0.000% * 0.2756% (0.43 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 41.28 +/- 5.47 0.000% * 0.1748% (0.27 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1423 (0.85, 8.34, 123.76 ppm): 11 chemical-shift based assignments, quality = 0.791, support = 2.93, residual support = 6.44: QG2 VAL 39 - HN ASP- 83 3.29 +/- 0.40 85.304% * 94.5237% (0.79 2.93 6.45) = 99.883% kept QG1 VAL 84 - HN ASP- 83 5.13 +/- 0.91 11.025% * 0.6802% (0.84 0.02 17.16) = 0.093% QG2 VAL 84 - HN ASP- 83 6.05 +/- 0.30 2.575% * 0.4939% (0.61 0.02 17.16) = 0.016% QG2 ILE 9 - HN ASP- 83 7.43 +/- 0.23 0.726% * 0.6638% (0.81 0.02 0.02) = 0.006% QD1 ILE 9 - HN ASP- 83 10.07 +/- 0.41 0.125% * 0.7048% (0.87 0.02 0.02) = 0.001% QG2 ILE 79 - HN ASP- 83 9.88 +/- 0.37 0.140% * 0.4652% (0.57 0.02 0.02) = 0.001% QD2 LEU 37 - HN ASP- 83 10.93 +/- 0.46 0.068% * 0.6638% (0.81 0.02 0.02) = 0.001% QD1 LEU 68 - HN ASP- 83 15.48 +/- 0.38 0.009% * 0.6939% (0.85 0.02 0.02) = 0.000% QD1 LEU 50 - HN ASP- 83 14.90 +/- 0.54 0.012% * 0.4652% (0.57 0.02 0.02) = 0.000% QD1 LEU 7 - HN ASP- 83 14.32 +/- 0.41 0.014% * 0.2956% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 83 20.81 +/- 0.69 0.002% * 0.3500% (0.43 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.37, residual support = 34.9: O HA ASP- 83 - HN ASP- 83 2.88 +/- 0.02 99.930% * 98.5871% (0.84 3.37 34.92) = 100.000% kept HA THR 10 - HN ASP- 83 10.04 +/- 0.24 0.056% * 0.3007% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HN ASP- 83 12.77 +/- 0.02 0.013% * 0.5160% (0.74 0.02 0.02) = 0.000% HA ASP- 54 - HN ASP- 83 20.23 +/- 0.58 0.001% * 0.5962% (0.85 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 3.34, residual support = 15.8: HD22 ASN 12 - HN ASP- 83 4.54 +/- 0.24 87.190% * 96.8464% (0.46 3.34 15.78) = 99.871% kept HN THR 41 - HN ASP- 83 7.07 +/- 0.53 7.121% * 1.0622% (0.85 0.02 0.02) = 0.089% HN THR 14 - HN ASP- 83 8.08 +/- 0.87 3.447% * 0.4935% (0.40 0.02 0.02) = 0.020% HN VAL 38 - HN ASP- 83 10.13 +/- 0.45 0.764% * 1.0622% (0.85 0.02 0.02) = 0.010% QE PHE 16 - HN ASP- 83 9.49 +/- 1.53 1.478% * 0.5357% (0.43 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 4.15, residual support = 14.6: QG1 VAL 82 - HN ASP- 83 3.37 +/- 0.13 99.852% * 98.9476% (0.74 4.15 14.64) = 100.000% kept QD1 ILE 79 - HN ASP- 83 11.02 +/- 0.69 0.093% * 0.2140% (0.33 0.02 0.02) = 0.000% QD1 LEU 57 - HN ASP- 83 12.57 +/- 0.84 0.042% * 0.2140% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HN ASP- 83 15.68 +/- 0.44 0.010% * 0.2344% (0.36 0.02 0.02) = 0.000% QG2 VAL 4 - HN ASP- 83 22.62 +/- 0.23 0.001% * 0.2140% (0.33 0.02 0.02) = 0.000% QG1 VAL 4 - HN ASP- 83 22.29 +/- 0.26 0.001% * 0.1760% (0.27 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.951, support = 6.14, residual support = 141.7: O HB3 LEU 31 - HN LEU 31 2.76 +/- 0.31 86.055% * 97.6415% (0.95 6.15 141.73) = 99.992% kept HG LEU 31 - HN LEU 31 4.48 +/- 0.09 5.344% * 0.0630% (0.19 0.02 141.73) = 0.004% QB ALA 116 - HN ARG+ 115 4.40 +/- 0.58 8.444% * 0.0343% (0.10 0.02 0.02) = 0.003% HG13 ILE 79 - HN LEU 31 9.92 +/- 0.36 0.047% * 0.2763% (0.83 0.02 0.02) = 0.000% HG12 ILE 48 - HN LEU 31 9.47 +/- 0.20 0.060% * 0.2060% (0.62 0.02 0.02) = 0.000% QG LYS+ 21 - HN LEU 31 11.83 +/- 0.51 0.018% * 0.3013% (0.90 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 31 13.12 +/- 0.28 0.009% * 0.2473% (0.74 0.02 0.02) = 0.000% HG LEU 50 - HN LEU 31 12.46 +/- 0.97 0.013% * 0.1086% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LEU 31 13.11 +/- 0.34 0.009% * 0.0885% (0.27 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 31 22.05 +/- 4.58 0.002% * 0.2763% (0.83 0.02 0.02) = 0.000% QG LYS+ 92 - HN LEU 31 23.27 +/- 1.83 0.000% * 0.2188% (0.65 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 46.84 +/- 9.98 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 31 53.86 +/- 7.21 0.000% * 0.2550% (0.76 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 39.11 +/- 5.50 0.000% * 0.0372% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 48.53 +/- 5.51 0.000% * 0.0333% (0.10 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 57.13 +/- 6.51 0.000% * 0.0405% (0.12 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 60.47 +/- 8.22 0.000% * 0.0428% (0.13 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 57.48 +/- 8.22 0.000% * 0.0277% (0.08 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 59.42 +/- 7.03 0.000% * 0.0372% (0.11 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 63.49 +/- 7.87 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 62.66 +/- 7.19 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 60.69 +/- 7.46 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.92, support = 6.48, residual support = 141.7: O HB2 LEU 31 - HN LEU 31 2.22 +/- 0.27 99.434% * 98.7215% (0.92 6.48 141.73) = 100.000% kept HB2 LEU 28 - HN LEU 31 5.52 +/- 0.12 0.532% * 0.0625% (0.19 0.02 9.61) = 0.000% HB VAL 43 - HN LEU 31 9.66 +/- 0.53 0.022% * 0.2741% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HN LEU 31 10.67 +/- 0.22 0.010% * 0.3049% (0.92 0.02 0.02) = 0.000% HG3 GLN 49 - HN LEU 31 13.50 +/- 0.42 0.003% * 0.0625% (0.19 0.02 0.02) = 0.000% HB2 GLN 56 - HN LEU 31 20.91 +/- 0.40 0.000% * 0.2989% (0.90 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 31 22.37 +/- 0.38 0.000% * 0.0878% (0.27 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 55.55 +/- 8.78 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 55.17 +/- 6.34 0.000% * 0.0410% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 60.91 +/- 8.13 0.000% * 0.0410% (0.12 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 65.10 +/- 9.19 0.000% * 0.0402% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 58.41 +/- 8.34 0.000% * 0.0084% (0.03 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 61.78 +/- 9.95 0.000% * 0.0084% (0.03 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 64.74 +/- 9.00 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 9.61: HA LEU 28 - HN LEU 31 3.24 +/- 0.13 99.911% * 99.4806% (0.76 4.04 9.61) = 100.000% kept HA GLU- 36 - HN LEU 31 10.49 +/- 0.17 0.087% * 0.1897% (0.29 0.02 0.02) = 0.000% QA GLY 87 - HN LEU 31 21.45 +/- 0.84 0.001% * 0.2097% (0.33 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 44.13 +/- 7.09 0.000% * 0.0282% (0.04 0.02 0.02) = 0.000% HA LEU 28 - HN ARG+ 115 61.49 +/- 8.98 0.000% * 0.0662% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 54.09 +/- 6.61 0.000% * 0.0255% (0.04 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.902, support = 6.48, residual support = 141.7: O HA LEU 31 - HN LEU 31 2.81 +/- 0.03 97.868% * 98.9517% (0.90 6.48 141.73) = 99.998% kept HA1 GLY 64 - HN LEU 31 6.82 +/- 0.26 0.489% * 0.2219% (0.65 0.02 0.02) = 0.001% QB SER 113 - HN ARG+ 115 5.72 +/- 0.52 1.642% * 0.0420% (0.12 0.02 0.02) = 0.001% HD2 PRO 17 - HN LEU 31 22.57 +/- 0.47 0.000% * 0.1328% (0.39 0.02 0.02) = 0.000% QB SER 103 - HN LEU 31 27.57 +/- 4.90 0.000% * 0.1573% (0.46 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 41.21 +/- 8.32 0.000% * 0.0639% (0.19 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 22.43 +/- 0.75 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 49.74 +/- 8.19 0.000% * 0.3118% (0.92 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 31.91 +/- 3.14 0.000% * 0.0212% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 61.71 +/-10.92 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 59.87 +/- 7.98 0.000% * 0.0411% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 56.50 +/- 8.30 0.000% * 0.0179% (0.05 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 4.03, residual support = 12.3: HB3 ASP- 30 - HN LEU 31 3.10 +/- 0.26 99.875% * 96.7849% (0.39 4.03 12.32) = 99.999% kept HB3 ASP- 63 - HN LEU 31 9.57 +/- 0.34 0.123% * 0.5687% (0.46 0.02 0.02) = 0.001% QB ASP- 15 - HN LEU 31 22.13 +/- 0.71 0.001% * 0.9758% (0.80 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 31 22.24 +/- 0.39 0.001% * 0.7086% (0.58 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 31 22.41 +/- 0.86 0.001% * 0.5238% (0.43 0.02 0.02) = 0.000% QB ASP- 15 - HN ARG+ 115 47.66 +/- 7.75 0.000% * 0.1313% (0.11 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 52.85 +/- 8.23 0.000% * 0.0705% (0.06 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ARG+ 115 63.16 +/-10.72 0.000% * 0.0765% (0.06 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 61.43 +/- 9.24 0.000% * 0.0646% (0.05 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ARG+ 115 65.04 +/- 8.43 0.000% * 0.0953% (0.08 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 9.87, residual support = 111.9: T HN LYS+ 32 - HN LEU 31 2.70 +/- 0.10 99.992% * 99.7871% (0.86 9.87 111.89) = 100.000% kept HN LYS+ 20 - HN LEU 31 13.01 +/- 0.23 0.008% * 0.1637% (0.69 0.02 0.02) = 0.000% HN LYS+ 32 - HN ARG+ 115 59.18 +/- 8.49 0.000% * 0.0272% (0.12 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 60.43 +/- 6.50 0.000% * 0.0220% (0.09 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1433 (0.83, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.212, support = 1.22, residual support = 1.9: QD1 LEU 68 - HN LEU 31 3.71 +/- 0.08 95.939% * 68.0661% (0.21 1.22 1.90) = 99.786% kept HG LEU 71 - HN LEU 31 7.92 +/- 0.34 1.071% * 4.8308% (0.92 0.02 0.02) = 0.079% QG2 ILE 79 - HN LEU 31 8.29 +/- 0.27 0.796% * 4.3421% (0.83 0.02 0.02) = 0.053% QD2 LEU 61 - HN LEU 31 8.10 +/- 0.37 0.943% * 3.0361% (0.58 0.02 0.02) = 0.044% QD1 ILE 9 - HN LEU 31 9.27 +/- 0.66 0.440% * 2.2442% (0.43 0.02 0.02) = 0.015% QG2 ILE 9 - HN LEU 31 10.04 +/- 0.36 0.255% * 2.8340% (0.54 0.02 0.02) = 0.011% QD2 LEU 37 - HN LEU 31 9.37 +/- 0.75 0.431% * 0.8767% (0.17 0.02 0.02) = 0.006% QG2 VAL 39 - HN LEU 31 12.11 +/- 0.26 0.081% * 3.0361% (0.58 0.02 0.02) = 0.004% QG2 VAL 84 - HN LEU 31 15.52 +/- 0.39 0.018% * 4.1811% (0.80 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 31 14.73 +/- 0.57 0.026% * 2.6336% (0.50 0.02 0.02) = 0.001% QG2 VAL 84 - HN ARG+ 115 43.73 +/- 7.10 0.000% * 0.5625% (0.11 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 115 44.24 +/- 6.42 0.000% * 0.3543% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 115 43.53 +/- 4.77 0.000% * 0.4085% (0.08 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 115 49.03 +/- 5.35 0.000% * 0.5842% (0.11 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 115 46.42 +/- 5.01 0.000% * 0.3813% (0.07 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 115 50.67 +/- 7.09 0.000% * 0.4085% (0.08 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 115 48.04 +/- 5.06 0.000% * 0.3019% (0.06 0.02 0.02) = 0.000% QD2 LEU 37 - HN ARG+ 115 45.50 +/- 6.70 0.000% * 0.1179% (0.02 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 115 64.83 +/- 9.80 0.000% * 0.6500% (0.12 0.02 0.02) = 0.000% QD1 LEU 68 - HN ARG+ 115 52.40 +/- 6.83 0.000% * 0.1499% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1434 (0.65, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.729, support = 6.15, residual support = 141.7: QD1 LEU 31 - HN LEU 31 3.54 +/- 0.28 98.479% * 99.3623% (0.73 6.15 141.73) = 99.995% kept QD1 ILE 48 - HN LEU 31 7.68 +/- 0.50 1.239% * 0.3794% (0.86 0.02 0.02) = 0.005% QB ALA 24 - HN LEU 31 9.56 +/- 0.18 0.281% * 0.1443% (0.33 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 46.82 +/- 6.49 0.000% * 0.0510% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 115 51.30 +/- 6.47 0.000% * 0.0435% (0.10 0.02 0.02) = 0.000% QB ALA 24 - HN ARG+ 115 56.68 +/- 6.89 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.84, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.918, support = 5.51, residual support = 111.7: HG2 LYS+ 32 - HN LEU 31 4.42 +/- 0.55 54.417% * 97.8023% (0.92 5.52 111.89) = 99.799% kept QB LYS+ 32 - HN LEU 31 4.67 +/- 0.23 36.811% * 0.2373% (0.62 0.02 111.89) = 0.164% HB2 LEU 35 - HN LEU 31 6.65 +/- 0.24 4.231% * 0.2225% (0.58 0.02 8.65) = 0.018% HG LEU 35 - HN LEU 31 6.89 +/- 0.53 3.914% * 0.2225% (0.58 0.02 8.65) = 0.016% HB2 LEU 50 - HN LEU 31 10.43 +/- 0.53 0.291% * 0.3661% (0.95 0.02 0.02) = 0.002% HB3 MET 46 - HN LEU 31 11.15 +/- 0.36 0.187% * 0.1508% (0.39 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 31 13.12 +/- 0.28 0.070% * 0.0572% (0.15 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 31 16.73 +/- 0.59 0.017% * 0.2373% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 31 14.70 +/- 0.56 0.037% * 0.0767% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 31 15.89 +/- 0.47 0.023% * 0.1020% (0.27 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 31 22.83 +/- 0.61 0.003% * 0.2225% (0.58 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 51.50 +/- 7.52 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 115 58.40 +/- 9.30 0.000% * 0.0476% (0.12 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 53.26 +/- 6.50 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 57.00 +/- 7.01 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 115 61.95 +/- 7.67 0.000% * 0.0493% (0.13 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 54.47 +/- 7.26 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 58.17 +/- 8.41 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 57.87 +/- 6.72 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 48.53 +/- 5.51 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 65.19 +/- 9.11 0.000% * 0.0137% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 63.98 +/- 8.81 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 1 structures by 0.09 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 6.48, residual support = 141.7: QD2 LEU 31 - HN LEU 31 4.13 +/- 0.08 100.000% * 99.9585% (0.95 6.48 141.73) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 49.69 +/- 6.01 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.539, support = 4.71, residual support = 12.3: HB2 ASP- 30 - HN LEU 31 2.80 +/- 0.20 69.342% * 94.3833% (0.54 4.72 12.32) = 99.849% kept HG2 MET 26 - HN LEU 31 3.33 +/- 0.52 30.031% * 0.3167% (0.43 0.02 5.00) = 0.145% HE2 LYS+ 33 - HN LEU 31 7.05 +/- 0.94 0.388% * 0.6335% (0.86 0.02 9.84) = 0.004% HD3 LYS+ 33 - HN LEU 31 7.87 +/- 0.63 0.173% * 0.6335% (0.86 0.02 9.84) = 0.002% HB2 ASP- 63 - HN LEU 31 9.85 +/- 0.68 0.043% * 0.3999% (0.54 0.02 0.02) = 0.000% HB2 ASP- 70 - HN LEU 31 11.52 +/- 0.52 0.016% * 0.3999% (0.54 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LEU 31 17.26 +/- 1.04 0.001% * 0.6335% (0.86 0.02 0.02) = 0.000% HB2 PHE 51 - HN LEU 31 17.27 +/- 0.65 0.001% * 0.4852% (0.65 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN LEU 31 16.49 +/- 0.64 0.002% * 0.2180% (0.29 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 31 22.33 +/- 0.54 0.000% * 0.4852% (0.65 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LEU 31 22.31 +/- 0.51 0.000% * 0.2409% (0.33 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 31 38.70 +/- 7.91 0.000% * 0.4569% (0.62 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 25.07 +/- 2.03 0.000% * 0.0615% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ARG+ 115 56.89 +/- 9.57 0.000% * 0.0852% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ARG+ 115 57.17 +/- 9.57 0.000% * 0.0852% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 54.29 +/- 8.22 0.000% * 0.0653% (0.09 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 63.08 +/-11.00 0.000% * 0.0538% (0.07 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 61.84 +/- 9.59 0.000% * 0.0538% (0.07 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 62.49 +/- 7.81 0.000% * 0.0653% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 66.68 +/- 9.20 0.000% * 0.0852% (0.12 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 62.23 +/- 8.60 0.000% * 0.0426% (0.06 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 68.04 +/-10.75 0.000% * 0.0538% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 62.18 +/- 8.71 0.000% * 0.0324% (0.04 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 69.46 +/- 7.76 0.000% * 0.0293% (0.04 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 5.58, residual support = 111.9: HG3 LYS+ 32 - HN LEU 31 5.28 +/- 0.40 91.331% * 98.8834% (0.95 5.58 111.89) = 99.989% kept QB ALA 81 - HN LEU 31 9.01 +/- 0.32 4.172% * 0.0789% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 20 - HN LEU 31 11.67 +/- 0.52 0.916% * 0.2960% (0.80 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN LEU 31 9.67 +/- 0.19 2.608% * 0.0884% (0.24 0.02 0.02) = 0.003% QG2 THR 11 - HN LEU 31 14.29 +/- 0.62 0.266% * 0.3271% (0.88 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 31 13.12 +/- 0.28 0.427% * 0.0972% (0.26 0.02 0.02) = 0.000% QG2 THR 2 - HN LEU 31 14.29 +/- 0.84 0.278% * 0.0547% (0.15 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 44.12 +/- 5.25 0.000% * 0.0440% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 115 57.85 +/- 9.06 0.000% * 0.0477% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 58.01 +/- 6.48 0.000% * 0.0398% (0.11 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 46.39 +/- 5.14 0.000% * 0.0106% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 48.53 +/- 5.51 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 59.67 +/- 6.57 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 59.95 +/- 6.85 0.000% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.07 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 3.52, residual support = 9.84: T HN LYS+ 33 - HN LEU 31 3.84 +/- 0.14 99.563% * 98.5993% (0.58 3.52 9.84) = 99.998% kept HN VAL 73 - HN LEU 31 10.64 +/- 0.46 0.236% * 0.8009% (0.83 0.02 0.02) = 0.002% HN GLY 72 - HN LEU 31 11.53 +/- 0.30 0.141% * 0.1617% (0.17 0.02 0.02) = 0.000% HN THR 42 - HN LEU 31 13.27 +/- 0.48 0.060% * 0.2056% (0.21 0.02 0.02) = 0.000% HN LYS+ 33 - HN ARG+ 115 58.19 +/- 8.58 0.000% * 0.0753% (0.08 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 52.30 +/- 6.89 0.000% * 0.0277% (0.03 0.02 0.02) = 0.000% HN VAL 73 - HN ARG+ 115 65.92 +/- 8.20 0.000% * 0.1078% (0.11 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 66.94 +/- 9.15 0.000% * 0.0218% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1441 (4.36, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.325, support = 4.22, residual support = 9.3: HA ASN 29 - HN LEU 31 4.61 +/- 0.09 94.831% * 93.5663% (0.33 4.22 9.30) = 99.947% kept HB2 SER 67 - HN LEU 31 8.63 +/- 0.52 2.391% * 1.2285% (0.90 0.02 0.02) = 0.033% HA ALA 65 - HN LEU 31 10.19 +/- 0.13 0.822% * 0.9431% (0.69 0.02 0.02) = 0.009% HA VAL 4 - HN LEU 31 11.51 +/- 0.26 0.402% * 1.1989% (0.88 0.02 0.02) = 0.005% HA LYS+ 66 - HN LEU 31 10.16 +/- 0.28 0.849% * 0.3611% (0.27 0.02 0.02) = 0.003% HA LYS+ 69 - HN LEU 31 11.31 +/- 0.15 0.440% * 0.2891% (0.21 0.02 0.02) = 0.001% HA ASP- 70 - HN LEU 31 13.10 +/- 0.15 0.182% * 0.2274% (0.17 0.02 0.02) = 0.000% HA LYS+ 58 - HN LEU 31 17.60 +/- 0.34 0.031% * 0.7877% (0.58 0.02 0.02) = 0.000% HA ARG+ 110 - HN ARG+ 115 16.24 +/- 0.47 0.051% * 0.0783% (0.06 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 31 46.61 +/- 8.65 0.000% * 0.5823% (0.43 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 64.65 +/-12.40 0.000% * 0.1269% (0.09 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 66.99 +/- 9.96 0.000% * 0.1653% (0.12 0.02 0.02) = 0.000% HA ASN 29 - HN ARG+ 115 59.55 +/- 9.89 0.000% * 0.0596% (0.04 0.02 0.02) = 0.000% HA VAL 4 - HN ARG+ 115 66.80 +/- 7.87 0.000% * 0.1613% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN ARG+ 115 64.70 +/- 9.37 0.000% * 0.1060% (0.08 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 66.96 +/-11.63 0.000% * 0.0486% (0.04 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 67.80 +/- 8.81 0.000% * 0.0389% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 69.03 +/-10.16 0.000% * 0.0306% (0.02 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 3.93, residual support = 26.5: O HA LEU 7 - HN GLU- 8 2.38 +/- 0.03 99.950% * 99.1244% (0.87 3.93 26.53) = 100.000% kept HA PHE 51 - HN GLU- 8 9.36 +/- 0.24 0.027% * 0.4882% (0.84 0.02 0.02) = 0.000% HA THR 11 - HN GLU- 8 10.64 +/- 0.09 0.013% * 0.1114% (0.19 0.02 0.02) = 0.000% HA PHE 51 - HN LEU 71 12.49 +/- 0.60 0.005% * 0.1220% (0.21 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 12.70 +/- 0.19 0.004% * 0.1261% (0.22 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 20.56 +/- 0.37 0.000% * 0.0278% (0.05 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.89, support = 2.16, residual support = 7.37: HA ARG+ 78 - HN GLU- 8 2.17 +/- 0.17 99.999% * 99.7687% (0.89 2.16 7.37) = 100.000% kept HA ARG+ 78 - HN LEU 71 14.10 +/- 0.24 0.001% * 0.2313% (0.22 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.812, support = 3.83, residual support = 25.8: HB3 LEU 7 - HN GLU- 8 2.79 +/- 0.10 88.920% * 71.8726% (0.84 3.95 26.53) = 97.075% kept QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 7.375% * 26.0584% (0.92 1.30 2.56) = 2.919% HB2 LYS+ 20 - HN GLU- 8 5.25 +/- 0.33 2.209% * 0.1296% (0.30 0.02 1.59) = 0.004% HG LEU 28 - HN LEU 71 7.42 +/- 1.19 0.406% * 0.1013% (0.23 0.02 2.93) = 0.001% HB3 LEU 28 - HN LEU 71 5.99 +/- 0.23 0.948% * 0.0324% (0.07 0.02 2.93) = 0.000% HG LEU 28 - HN GLU- 8 12.83 +/- 0.71 0.010% * 0.4053% (0.93 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN GLU- 8 9.64 +/- 0.30 0.053% * 0.0736% (0.17 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 71 11.55 +/- 0.29 0.018% * 0.0910% (0.21 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 8 13.74 +/- 0.63 0.007% * 0.1296% (0.30 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 8 15.50 +/- 0.44 0.003% * 0.2717% (0.62 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN LEU 71 10.06 +/- 0.40 0.042% * 0.0184% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.004% * 0.0999% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 71 17.66 +/- 0.42 0.001% * 0.0679% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 15.64 +/- 0.37 0.003% * 0.0324% (0.07 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 8 38.91 +/- 5.72 0.000% * 0.2717% (0.62 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 71 44.23 +/- 8.83 0.000% * 0.0679% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 67.07 +/- 6.38 0.000% * 0.2210% (0.51 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 71.84 +/- 8.83 0.000% * 0.0552% (0.13 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1445 (1.86, 8.12, 120.47 ppm): 22 chemical-shift based assignments, quality = 0.169, support = 0.0152, residual support = 8.37: HB2 LYS+ 69 - HN LEU 71 5.33 +/- 0.24 77.579% * 2.6005% (0.22 0.02 11.00) = 76.077% kept HB2 LEU 50 - HN GLU- 8 7.75 +/- 0.72 9.348% * 2.2308% (0.19 0.02 0.02) = 7.864% HG3 PRO 17 - HN GLU- 8 11.42 +/- 0.88 0.974% * 8.6147% (0.74 0.02 0.02) = 3.163% HB2 LYS+ 58 - HN LEU 71 9.69 +/- 0.66 2.375% * 2.7921% (0.24 0.02 0.02) = 2.501% QB LYS+ 32 - HN GLU- 8 11.62 +/- 0.36 0.742% * 8.1855% (0.70 0.02 0.02) = 2.290% HB2 LYS+ 58 - HN GLU- 8 12.80 +/- 0.42 0.420% * 11.1727% (0.96 0.02 0.02) = 1.771% HB VAL 82 - HN GLU- 8 12.98 +/- 0.97 0.426% * 8.1855% (0.70 0.02 0.02) = 1.315% HB2 LEU 50 - HN LEU 71 8.44 +/- 0.55 5.481% * 0.5575% (0.05 0.02 0.02) = 1.152% QB LYS+ 32 - HN LEU 71 10.71 +/- 0.30 1.205% * 2.0456% (0.18 0.02 0.02) = 0.930% QB GLU- 60 - HN GLU- 8 14.53 +/- 0.34 0.193% * 10.6633% (0.91 0.02 0.02) = 0.777% HB2 LYS+ 69 - HN GLU- 8 14.59 +/- 0.46 0.197% * 10.4058% (0.89 0.02 0.02) = 0.774% QB GLU- 60 - HN LEU 71 11.96 +/- 0.46 0.647% * 2.6648% (0.23 0.02 0.02) = 0.650% HB VAL 39 - HN GLU- 8 13.67 +/- 0.45 0.290% * 5.4869% (0.47 0.02 0.02) = 0.600% QB GLU- 89 - HN GLU- 8 19.34 +/- 0.71 0.036% * 4.6343% (0.40 0.02 0.02) = 0.062% QB GLU- 98 - HN GLU- 8 25.23 +/- 1.68 0.008% * 7.2922% (0.62 0.02 0.02) = 0.022% HB VAL 82 - HN LEU 71 21.06 +/- 0.76 0.021% * 2.0456% (0.18 0.02 0.02) = 0.017% HB VAL 39 - HN LEU 71 20.04 +/- 0.42 0.028% * 1.3712% (0.12 0.02 0.02) = 0.015% QB GLU- 101 - HN GLU- 8 26.34 +/- 3.06 0.008% * 3.1342% (0.27 0.02 0.02) = 0.009% HG3 PRO 17 - HN LEU 71 25.44 +/- 1.02 0.007% * 2.1529% (0.18 0.02 0.02) = 0.006% QB GLU- 98 - HN LEU 71 28.48 +/- 3.77 0.006% * 1.8224% (0.16 0.02 0.02) = 0.004% QB GLU- 89 - HN LEU 71 27.11 +/- 0.61 0.005% * 1.1581% (0.10 0.02 0.02) = 0.002% QB GLU- 101 - HN LEU 71 30.92 +/- 4.63 0.004% * 0.7833% (0.07 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 20 structures by 0.93 A, eliminated. Peak unassigned. Peak 1446 (0.83, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.145, support = 5.31, residual support = 118.8: HG LEU 71 - HN LEU 71 2.58 +/- 0.30 69.341% * 40.9347% (0.22 8.13 181.81) = 65.334% kept QG2 ILE 79 - HN GLU- 8 3.21 +/- 0.57 26.558% * 56.6868% (0.77 3.25 6.42) = 34.653% QD1 ILE 9 - HN GLU- 8 5.15 +/- 1.18 2.889% * 0.1638% (0.36 0.02 5.52) = 0.011% QG2 ILE 9 - HN GLU- 8 6.25 +/- 0.09 0.376% * 0.2124% (0.47 0.02 5.52) = 0.002% QD2 LEU 61 - HN LEU 71 7.15 +/- 0.79 0.212% * 0.0749% (0.17 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 8.89 +/- 0.43 0.045% * 0.2997% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HN LEU 71 6.01 +/- 0.17 0.476% * 0.0191% (0.04 0.02 44.21) = 0.000% QD1 LEU 68 - HN GLU- 8 8.34 +/- 0.34 0.068% * 0.0764% (0.17 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLU- 8 12.08 +/- 0.39 0.007% * 0.2296% (0.51 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.03 +/- 0.48 0.003% * 0.4028% (0.89 0.02 0.02) = 0.000% QG2 ILE 79 - HN LEU 71 11.05 +/- 0.30 0.013% * 0.0873% (0.19 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLU- 8 16.03 +/- 0.68 0.001% * 0.3334% (0.74 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 14.81 +/- 1.20 0.002% * 0.1956% (0.43 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 71 13.86 +/- 1.14 0.003% * 0.0409% (0.09 0.02 0.02) = 0.000% QG2 ILE 9 - HN LEU 71 14.63 +/- 0.31 0.002% * 0.0531% (0.12 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 71 18.67 +/- 0.55 0.001% * 0.0833% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 71 17.87 +/- 0.40 0.001% * 0.0574% (0.13 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 71 17.88 +/- 0.67 0.001% * 0.0489% (0.11 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 2.63, residual support = 6.42: T HN ILE 79 - HN GLU- 8 2.59 +/- 0.21 99.995% * 99.8106% (0.77 2.63 6.42) = 100.000% kept T HN ILE 79 - HN LEU 71 13.91 +/- 0.30 0.005% * 0.1894% (0.19 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 2.51, residual support = 2.51: O HA GLU- 8 - HN GLU- 8 2.92 +/- 0.00 99.980% * 96.5840% (0.24 2.51 2.51) = 100.000% kept HA PHE 16 - HN GLU- 8 12.53 +/- 0.51 0.017% * 2.5791% (0.81 0.02 0.02) = 0.000% HA GLU- 8 - HN LEU 71 16.30 +/- 0.17 0.003% * 0.1924% (0.06 0.02 0.02) = 0.000% HA PHE 16 - HN LEU 71 26.26 +/- 0.55 0.000% * 0.6445% (0.20 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1449 (1.71, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.41, support = 1.3, residual support = 2.56: QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 98.507% * 75.3447% (0.41 1.30 2.56) = 99.976% kept HB3 LYS+ 58 - HN GLU- 8 11.62 +/- 0.38 0.242% * 2.3752% (0.84 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN LEU 71 9.55 +/- 0.73 0.813% * 0.5936% (0.21 0.02 0.02) = 0.007% HB VAL 4 - HN GLU- 8 12.23 +/- 0.10 0.173% * 2.7120% (0.96 0.02 0.02) = 0.006% HG LEU 37 - HN GLU- 8 15.06 +/- 1.57 0.062% * 2.1764% (0.77 0.02 0.02) = 0.002% HB VAL 4 - HN LEU 71 13.79 +/- 0.25 0.084% * 0.6777% (0.24 0.02 0.02) = 0.001% HD2 LYS+ 33 - HN GLU- 8 18.49 +/- 0.54 0.015% * 1.9737% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.059% * 0.2888% (0.10 0.02 0.02) = 0.000% QB LYS+ 92 - HN GLU- 8 21.84 +/- 1.14 0.006% * 2.6642% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 17.07 +/- 0.94 0.025% * 0.4932% (0.18 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 19.19 +/- 0.72 0.012% * 0.5439% (0.19 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 71 25.61 +/- 1.95 0.002% * 0.6658% (0.24 0.02 0.02) = 0.000% QD LYS+ 109 - HN GLU- 8 38.22 +/- 5.71 0.000% * 2.7180% (0.96 0.02 0.02) = 0.000% QD LYS+ 109 - HN LEU 71 43.53 +/- 8.72 0.001% * 0.6792% (0.24 0.02 0.02) = 0.000% QB LYS+ 119 - HN GLU- 8 65.62 +/- 6.10 0.000% * 2.4376% (0.87 0.02 0.02) = 0.000% QB LYS+ 120 - HN GLU- 8 69.25 +/- 5.97 0.000% * 2.4376% (0.87 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 71 70.36 +/- 8.46 0.000% * 0.6092% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 71 74.02 +/- 8.50 0.000% * 0.6092% (0.22 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.07, 8.12, 120.47 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 31 - HN GLU- 8 10.80 +/- 0.43 6.411% * 17.7914% (0.95 0.02 0.02) = 28.997% HB2 LEU 31 - HN LEU 71 9.03 +/- 0.23 18.730% * 4.4462% (0.24 0.02 0.02) = 21.171% HB VAL 38 - HN GLU- 8 11.40 +/- 0.39 4.598% * 17.7914% (0.95 0.02 0.02) = 20.795% HB2 LEU 28 - HN LEU 71 7.43 +/- 0.38 59.085% * 0.7944% (0.04 0.02 2.93) = 11.933% HB2 GLN 56 - HN GLU- 8 13.54 +/- 0.24 1.646% * 17.5167% (0.93 0.02 0.02) = 7.332% HG3 GLN 49 - HN GLU- 8 12.20 +/- 0.24 3.082% * 4.0410% (0.21 0.02 0.02) = 3.167% HG3 GLN 56 - HN GLU- 8 13.51 +/- 0.52 1.675% * 4.5259% (0.24 0.02 0.02) = 1.928% HB VAL 43 - HN GLU- 8 16.66 +/- 0.44 0.480% * 15.1608% (0.81 0.02 0.02) = 1.850% HB2 LEU 28 - HN GLU- 8 14.73 +/- 0.35 0.975% * 3.1788% (0.17 0.02 0.02) = 0.788% HB2 GLN 56 - HN LEU 71 15.81 +/- 0.88 0.707% * 4.3776% (0.23 0.02 0.02) = 0.787% HB VAL 43 - HN LEU 71 16.44 +/- 0.66 0.526% * 3.7888% (0.20 0.02 0.02) = 0.506% HG3 GLN 49 - HN LEU 71 13.71 +/- 0.48 1.543% * 1.0099% (0.05 0.02 0.02) = 0.396% HB VAL 38 - HN LEU 71 18.75 +/- 0.21 0.231% * 4.4462% (0.24 0.02 0.02) = 0.261% HG3 GLN 56 - HN LEU 71 17.98 +/- 0.70 0.311% * 1.1311% (0.06 0.02 0.02) = 0.089% Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 0.0133, residual support = 0.0133: HG2 GLN 56 - HN GLU- 8 14.06 +/- 1.24 32.897% * 55.9562% (0.62 0.02 0.02) = 66.563% kept HG2 GLU- 60 - HN GLU- 8 14.55 +/- 0.35 25.306% * 24.0498% (0.27 0.02 0.02) = 22.007% HG2 GLU- 60 - HN LEU 71 13.89 +/- 0.53 33.658% * 6.0102% (0.07 0.02 0.02) = 7.315% HG2 GLN 56 - HN LEU 71 17.61 +/- 1.02 8.138% * 13.9838% (0.16 0.02 0.02) = 4.115% Distance limit 5.50 A violated in 20 structures by 8.56 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.3, residual support = 2.55: QG2 THR 10 - HN GLU- 8 4.24 +/- 0.08 92.429% * 84.1837% (0.25 1.30 2.56) = 99.754% kept QB ALA 81 - HN GLU- 8 7.34 +/- 0.14 3.459% * 2.6569% (0.51 0.02 0.02) = 0.118% HG3 LYS+ 20 - HN GLU- 8 7.51 +/- 0.43 3.218% * 2.4580% (0.47 0.02 1.59) = 0.101% QG2 THR 11 - HN GLU- 8 10.13 +/- 0.62 0.538% * 3.0629% (0.59 0.02 0.02) = 0.021% HG3 LYS+ 32 - HN GLU- 8 14.88 +/- 0.33 0.050% * 4.2180% (0.81 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN LEU 71 13.06 +/- 1.01 0.126% * 1.0541% (0.20 0.02 0.02) = 0.002% QB ALA 81 - HN LEU 71 13.44 +/- 0.35 0.092% * 0.6640% (0.13 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 71 14.62 +/- 0.27 0.055% * 0.3227% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LEU 71 17.54 +/- 0.40 0.019% * 0.6143% (0.12 0.02 0.02) = 0.000% QG2 THR 11 - HN LEU 71 18.45 +/- 0.58 0.014% * 0.7654% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.233, support = 7.79, residual support = 44.2: HA LEU 68 - HN LEU 71 2.95 +/- 0.08 95.847% * 90.9927% (0.23 7.79 44.21) = 99.988% kept HB3 SER 67 - HN LEU 71 5.08 +/- 0.27 4.072% * 0.2414% (0.24 0.02 21.25) = 0.011% HA LEU 68 - HN GLU- 8 12.03 +/- 0.34 0.022% * 0.9344% (0.93 0.02 0.02) = 0.000% HA VAL 39 - HN GLU- 8 13.83 +/- 0.29 0.009% * 0.8938% (0.89 0.02 0.02) = 0.000% HA VAL 38 - HN GLU- 8 13.91 +/- 0.41 0.009% * 0.3981% (0.40 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLU- 8 12.07 +/- 0.59 0.023% * 0.1494% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - HN GLU- 8 16.49 +/- 0.82 0.003% * 0.9661% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLU- 8 15.35 +/- 0.33 0.005% * 0.4713% (0.47 0.02 0.02) = 0.000% HB THR 41 - HN GLU- 8 17.23 +/- 1.17 0.003% * 0.8399% (0.84 0.02 0.02) = 0.000% HB3 SER 45 - HN GLU- 8 20.46 +/- 0.56 0.001% * 0.9344% (0.93 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 16.07 +/- 0.26 0.004% * 0.1178% (0.12 0.02 0.02) = 0.000% QB SER 95 - HN GLU- 8 25.22 +/- 2.16 0.000% * 0.8399% (0.84 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 71 21.94 +/- 0.37 0.001% * 0.2234% (0.22 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 71 23.37 +/- 0.48 0.000% * 0.2335% (0.23 0.02 0.02) = 0.000% HB THR 41 - HN LEU 71 23.17 +/- 0.55 0.000% * 0.2099% (0.21 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 71 21.53 +/- 0.22 0.001% * 0.0995% (0.10 0.02 0.02) = 0.000% QB SER 95 - HN LEU 71 27.53 +/- 3.02 0.000% * 0.2099% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLU- 8 40.70 +/- 5.57 0.000% * 0.9661% (0.96 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 71 46.82 +/- 9.09 0.000% * 0.2414% (0.24 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 71 26.00 +/- 0.66 0.000% * 0.0373% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 3.5, residual support = 26.5: T HN LEU 7 - HN GLU- 8 4.50 +/- 0.02 99.776% * 98.0187% (0.33 3.50 26.53) = 99.999% kept HN VAL 43 - HN GLU- 8 17.39 +/- 0.54 0.030% * 1.4732% (0.87 0.02 0.02) = 0.000% T HN LEU 7 - HN LEU 71 12.97 +/- 0.14 0.174% * 0.1400% (0.08 0.02 0.02) = 0.000% HN VAL 43 - HN LEU 71 18.68 +/- 0.56 0.020% * 0.3682% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.131, support = 2.85, residual support = 11.1: O HA THR 14 - HN ASP- 15 2.31 +/- 0.07 87.877% * 34.7150% (0.16 3.43 13.34) = 82.851% kept HB THR 11 - HN ALA 13 3.45 +/- 0.43 10.185% * 61.9541% (0.23 4.26 8.20) = 17.136% HB THR 11 - HN ASP- 15 5.42 +/- 0.95 0.843% * 0.3098% (0.24 0.02 0.02) = 0.007% HA THR 14 - HN ALA 13 4.92 +/- 0.17 0.947% * 0.1897% (0.15 0.02 22.07) = 0.005% HA ASP- 90 - HN ALA 13 7.44 +/- 1.13 0.108% * 0.1315% (0.10 0.02 0.18) = 0.000% HA PHE 91 - HN ALA 13 9.40 +/- 1.00 0.024% * 0.1101% (0.09 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 13 12.94 +/- 1.28 0.004% * 0.2707% (0.21 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 15 12.83 +/- 1.15 0.003% * 0.1401% (0.11 0.02 0.02) = 0.000% HA SER 45 - HN ALA 13 13.51 +/- 0.48 0.002% * 0.1205% (0.09 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 13.13 +/- 1.23 0.003% * 0.0580% (0.05 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 17.77 +/- 1.72 0.001% * 0.2449% (0.19 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 15.99 +/- 0.42 0.001% * 0.1401% (0.11 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 15 15.79 +/- 1.01 0.001% * 0.1173% (0.09 0.02 0.02) = 0.000% HA ASP- 93 - HN ASP- 15 19.56 +/- 1.38 0.000% * 0.2885% (0.23 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 17.72 +/- 0.36 0.000% * 0.1315% (0.10 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 15 17.11 +/- 0.72 0.001% * 0.0619% (0.05 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 19.52 +/- 0.39 0.000% * 0.1285% (0.10 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 19.00 +/- 0.48 0.000% * 0.0905% (0.07 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 15 23.74 +/- 1.79 0.000% * 0.2611% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 25.48 +/- 0.33 0.000% * 0.2270% (0.18 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 25.71 +/- 0.38 0.000% * 0.2129% (0.17 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 23.57 +/- 0.32 0.000% * 0.0965% (0.08 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 4.45, residual support = 6.64: O QB ASP- 15 - HN ASP- 15 2.50 +/- 0.16 96.707% * 97.5726% (0.23 4.45 6.64) = 99.985% kept HB3 ASP- 90 - HN ALA 13 4.91 +/- 1.04 3.024% * 0.4304% (0.22 0.02 0.18) = 0.014% QB ASP- 15 - HN ALA 13 7.44 +/- 0.36 0.160% * 0.4117% (0.21 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ALA 13 8.42 +/- 0.82 0.086% * 0.0993% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 15 10.93 +/- 1.00 0.018% * 0.4588% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 15 13.67 +/- 0.75 0.004% * 0.1058% (0.05 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 15 18.58 +/- 1.11 0.001% * 0.4754% (0.24 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 18.93 +/- 0.91 0.001% * 0.4460% (0.23 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.244, support = 7.6, residual support = 40.6: T HN PHE 16 - HN ASP- 15 2.46 +/- 0.59 95.792% * 99.1212% (0.24 7.60 40.56) = 99.991% kept HD21 ASN 88 - HN ALA 13 4.91 +/- 0.43 4.015% * 0.2127% (0.20 0.02 3.71) = 0.009% T HN PHE 16 - HN ALA 13 7.91 +/- 0.17 0.172% * 0.2446% (0.23 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 15 11.65 +/- 0.48 0.019% * 0.2267% (0.21 0.02 0.02) = 0.000% HN TYR 77 - HN ASP- 15 19.04 +/- 0.45 0.001% * 0.0652% (0.06 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 19.73 +/- 0.26 0.001% * 0.0611% (0.06 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 23.57 +/- 0.47 0.000% * 0.0354% (0.03 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 24.14 +/- 0.36 0.000% * 0.0332% (0.03 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.232, support = 4.58, residual support = 12.9: QG2 THR 14 - HN ASP- 15 2.51 +/- 0.50 74.562% * 86.8515% (0.24 4.72 13.34) = 96.988% kept QG2 THR 11 - HN ALA 13 3.23 +/- 0.63 21.067% * 9.4835% (0.05 2.72 8.20) = 2.992% QG2 THR 14 - HN ALA 13 5.35 +/- 0.45 3.606% * 0.3453% (0.22 0.02 22.07) = 0.019% QG2 THR 11 - HN ASP- 15 6.04 +/- 0.44 0.565% * 0.0743% (0.05 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 15 8.08 +/- 0.37 0.105% * 0.1310% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 13 8.64 +/- 0.22 0.069% * 0.1229% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ASP- 15 12.08 +/- 0.59 0.010% * 0.3755% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN ALA 13 12.61 +/- 0.75 0.008% * 0.3523% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ASP- 15 16.08 +/- 0.36 0.002% * 0.3257% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 13 16.77 +/- 0.36 0.001% * 0.3056% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 15 14.23 +/- 0.47 0.003% * 0.1044% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 13 15.52 +/- 0.45 0.002% * 0.0979% (0.06 0.02 0.02) = 0.000% HB3 LEU 68 - HN ALA 13 22.69 +/- 0.64 0.000% * 0.3523% (0.23 0.02 0.02) = 0.000% HB3 LEU 68 - HN ASP- 15 23.91 +/- 0.62 0.000% * 0.3755% (0.24 0.02 0.02) = 0.000% QG2 THR 2 - HN ASP- 15 25.61 +/- 1.44 0.000% * 0.3624% (0.24 0.02 0.02) = 0.000% QG2 THR 2 - HN ALA 13 26.16 +/- 1.32 0.000% * 0.3400% (0.22 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.0402, support = 4.28, residual support = 32.8: O HA ASN 12 - HN ALA 13 3.63 +/- 0.02 98.871% * 94.3364% (0.04 4.28 32.77) = 99.994% kept HA ASN 12 - HN ASP- 15 7.81 +/- 0.54 1.095% * 0.4703% (0.04 0.02 0.02) = 0.006% HA GLN 49 - HN ALA 13 14.24 +/- 0.35 0.027% * 2.5139% (0.23 0.02 0.02) = 0.001% HA GLN 49 - HN ASP- 15 17.97 +/- 0.39 0.007% * 2.6794% (0.24 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 4.85, residual support = 22.1: HN THR 14 - HN ALA 13 2.74 +/- 0.35 92.056% * 98.7670% (0.22 4.85 22.07) = 99.971% kept HN THR 14 - HN ASP- 15 4.54 +/- 0.05 5.446% * 0.4337% (0.24 0.02 13.34) = 0.026% HE1 HIS 80 - HN ALA 13 5.28 +/- 0.24 2.336% * 0.0924% (0.05 0.02 2.41) = 0.002% HE1 HIS 80 - HN ASP- 15 8.21 +/- 0.44 0.137% * 0.0985% (0.05 0.02 0.02) = 0.000% HN THR 41 - HN ALA 13 12.46 +/- 0.82 0.012% * 0.2021% (0.11 0.02 0.02) = 0.000% HN THR 41 - HN ASP- 15 15.92 +/- 0.72 0.003% * 0.2154% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HN ALA 13 14.08 +/- 0.54 0.006% * 0.0924% (0.05 0.02 0.02) = 0.000% HN VAL 38 - HN ASP- 15 15.67 +/- 0.59 0.004% * 0.0985% (0.05 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.219, support = 3.59, residual support = 13.3: HB THR 14 - HN ASP- 15 3.91 +/- 0.45 65.109% * 93.3042% (0.22 3.60 13.34) = 99.722% kept HB THR 14 - HN ALA 13 4.63 +/- 0.59 33.015% * 0.4864% (0.21 0.02 22.07) = 0.264% HA GLU- 89 - HN ALA 13 8.25 +/- 0.88 0.907% * 0.5130% (0.22 0.02 0.02) = 0.008% HA VAL 84 - HN ALA 13 8.16 +/- 0.52 0.787% * 0.3938% (0.17 0.02 0.02) = 0.005% HA THR 85 - HN ALA 13 12.08 +/- 0.54 0.073% * 0.3289% (0.14 0.02 0.02) = 0.000% HA GLU- 89 - HN ASP- 15 13.58 +/- 1.22 0.042% * 0.5468% (0.23 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 14.86 +/- 0.47 0.021% * 0.4197% (0.18 0.02 0.02) = 0.000% HA LEU 37 - HN ALA 13 16.21 +/- 0.58 0.013% * 0.5130% (0.22 0.02 0.02) = 0.000% HA GLU- 98 - HN ALA 13 18.14 +/- 2.79 0.010% * 0.4342% (0.18 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 18.30 +/- 0.64 0.006% * 0.5468% (0.23 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 18.49 +/- 0.47 0.006% * 0.3506% (0.15 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 18.51 +/- 0.46 0.006% * 0.1972% (0.08 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 23.09 +/- 3.38 0.002% * 0.4628% (0.20 0.02 0.02) = 0.000% HA1 GLY 76 - HN ALA 13 20.33 +/- 0.28 0.003% * 0.1850% (0.08 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 30.97 +/- 0.46 0.000% * 0.1784% (0.08 0.02 0.02) = 0.000% HA THR 2 - HN ALA 13 31.92 +/- 0.36 0.000% * 0.1674% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - HN ALA 13 61.92 +/- 7.29 0.000% * 0.4704% (0.20 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 63.02 +/- 8.14 0.000% * 0.5014% (0.21 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 2 structures by 0.03 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.2, residual support = 40.6: HA PHE 16 - HN ASP- 15 4.47 +/- 0.15 99.181% * 98.3968% (0.14 3.20 40.56) = 99.995% kept HA PHE 16 - HN ALA 13 10.69 +/- 0.17 0.539% * 0.5775% (0.13 0.02 0.02) = 0.003% HA GLU- 8 - HN ASP- 15 12.74 +/- 0.34 0.187% * 0.5292% (0.12 0.02 0.02) = 0.001% HA GLU- 8 - HN ALA 13 14.32 +/- 0.30 0.094% * 0.4965% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 4.56, residual support = 34.2: O HB3 ASP- 54 - HN ASP- 54 3.14 +/- 0.25 99.868% * 96.8540% (0.29 4.56 34.23) = 100.000% kept HG3 MET 26 - HN LEU 71 10.00 +/- 0.41 0.112% * 0.0912% (0.06 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 17.48 +/- 0.73 0.004% * 0.5847% (0.40 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 54 15.36 +/- 1.77 0.010% * 0.2299% (0.16 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 54 21.80 +/- 0.47 0.001% * 0.9534% (0.65 0.02 0.02) = 0.000% HB3 ASP- 54 - HN LEU 71 18.34 +/- 0.80 0.003% * 0.2141% (0.15 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 23.56 +/- 0.75 0.001% * 0.4809% (0.33 0.02 0.02) = 0.000% HG3 MET 26 - HN ASP- 54 20.23 +/- 0.83 0.002% * 0.1809% (0.12 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.13 +/- 0.80 0.000% * 0.2949% (0.20 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 25.10 +/- 1.14 0.000% * 0.1160% (0.08 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 0.0137, residual support = 0.0137: HB2 ASP- 83 - HN ASP- 54 22.11 +/- 0.56 48.922% * 45.8647% (0.59 0.02 0.02) = 68.654% kept HB2 ASP- 83 - HN LEU 71 23.52 +/- 0.46 33.927% * 23.1328% (0.30 0.02 0.02) = 24.014% HB3 TYR 100 - HN ASP- 54 31.76 +/- 2.75 6.007% * 20.6083% (0.27 0.02 0.02) = 3.788% HB3 TYR 100 - HN LEU 71 31.98 +/- 5.80 11.143% * 10.3942% (0.13 0.02 0.02) = 3.544% Distance limit 5.01 A violated in 20 structures by 17.09 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.45, residual support = 27.1: O HA1 GLY 53 - HN ASP- 54 3.07 +/- 0.16 99.966% * 97.3727% (0.34 4.45 27.08) = 100.000% kept HD2 PRO 23 - HN LEU 71 12.61 +/- 0.38 0.022% * 0.1703% (0.13 0.02 0.02) = 0.000% HA1 GLY 53 - HN LEU 71 14.18 +/- 0.46 0.011% * 0.2209% (0.17 0.02 0.02) = 0.000% HD2 PRO 23 - HN ASP- 54 19.85 +/- 0.38 0.001% * 0.3377% (0.27 0.02 0.02) = 0.000% HA VAL 97 - HN ASP- 54 31.62 +/- 2.80 0.000% * 0.3700% (0.29 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 31.85 +/- 4.72 0.000% * 0.1866% (0.15 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 54 61.81 +/- 7.76 0.000% * 0.8919% (0.70 0.02 0.02) = 0.000% HA VAL 114 - HN LEU 71 64.43 +/- 9.57 0.000% * 0.4499% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.612, support = 2.21, residual support = 5.63: HG3 GLN 56 - HN ASP- 54 4.79 +/- 0.44 92.201% * 96.9590% (0.61 2.21 5.63) = 99.958% kept HB2 LEU 28 - HN LEU 71 7.43 +/- 0.38 7.537% * 0.4818% (0.34 0.02 2.93) = 0.041% HB2 LEU 28 - HN ASP- 54 18.65 +/- 0.45 0.029% * 0.9553% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN LEU 71 15.23 +/- 0.34 0.097% * 0.2479% (0.17 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 71 17.98 +/- 0.70 0.037% * 0.4418% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 34 - HN ASP- 54 19.37 +/- 0.44 0.023% * 0.4916% (0.34 0.02 0.02) = 0.000% HB VAL 43 - HN LEU 71 16.44 +/- 0.66 0.064% * 0.1416% (0.10 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 54 21.71 +/- 0.65 0.012% * 0.2808% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 7.81, residual support = 32.1: T HN ASP- 55 - HN ASP- 54 1.90 +/- 0.05 99.933% * 98.9246% (0.59 7.81 32.10) = 100.000% kept HN LEU 28 - HN LEU 71 6.48 +/- 0.24 0.067% * 0.0236% (0.05 0.02 2.93) = 0.000% T HN ASP- 55 - HN LEU 71 16.85 +/- 0.65 0.000% * 0.1278% (0.30 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 19.09 +/- 0.42 0.000% * 0.0468% (0.11 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 20.75 +/- 0.59 0.000% * 0.0600% (0.14 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 20.10 +/- 0.24 0.000% * 0.0303% (0.07 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 35.26 +/- 3.79 0.000% * 0.2801% (0.65 0.02 0.02) = 0.000% HN MET 102 - HN ASP- 54 34.19 +/- 3.08 0.000% * 0.2430% (0.57 0.02 0.02) = 0.000% HN MET 102 - HN LEU 71 34.92 +/- 5.34 0.000% * 0.1225% (0.29 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 36.46 +/- 5.81 0.000% * 0.1413% (0.33 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.447, support = 1.45, residual support = 3.51: O HA GLU- 98 - HN LYS+ 99 2.74 +/- 0.59 56.363% * 78.3401% (0.45 1.46 3.52) = 99.717% kept O HA LYS+ 99 - HN LYS+ 99 2.76 +/- 0.24 43.067% * 0.2768% (0.12 0.02 6.81) = 0.269% HA THR 85 - HN MET 96 7.42 +/- 1.57 0.262% * 1.4449% (0.60 0.02 0.02) = 0.009% HA GLU- 98 - HN MET 96 7.52 +/- 1.11 0.150% * 0.8764% (0.37 0.02 0.02) = 0.003% HA THR 85 - HN LYS+ 99 10.75 +/- 2.09 0.027% * 1.7743% (0.74 0.02 0.02) = 0.001% HA LYS+ 99 - HN MET 96 9.48 +/- 1.74 0.089% * 0.2254% (0.09 0.02 0.02) = 0.000% HA VAL 84 - HN MET 96 10.84 +/- 1.21 0.013% * 0.7468% (0.31 0.02 0.02) = 0.000% HA GLU- 89 - HN MET 96 13.93 +/- 1.53 0.003% * 1.2096% (0.50 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 96 10.48 +/- 1.16 0.016% * 0.2254% (0.09 0.02 0.02) = 0.000% HA GLU- 89 - HN LYS+ 99 16.58 +/- 3.29 0.002% * 1.4853% (0.62 0.02 0.02) = 0.000% HA VAL 84 - HN LYS+ 99 13.67 +/- 1.60 0.004% * 0.9171% (0.38 0.02 0.02) = 0.000% HA LEU 37 - HN LYS+ 99 17.70 +/- 3.53 0.001% * 1.4853% (0.62 0.02 0.02) = 0.000% HA LYS+ 92 - HN LYS+ 99 15.45 +/- 2.67 0.003% * 0.2768% (0.12 0.02 0.02) = 0.000% HB THR 14 - HN LYS+ 99 20.57 +/- 3.23 0.000% * 1.3232% (0.55 0.02 0.02) = 0.000% HA LEU 37 - HN MET 96 20.32 +/- 1.77 0.000% * 1.2096% (0.50 0.02 0.02) = 0.000% HB THR 14 - HN MET 96 20.99 +/- 1.47 0.000% * 1.0776% (0.45 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 99 33.92 +/- 2.57 0.000% * 1.2407% (0.52 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 33.98 +/- 1.99 0.000% * 1.0103% (0.42 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 41.29 +/- 3.86 0.000% * 1.1581% (0.48 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 41.97 +/- 2.51 0.000% * 0.9431% (0.39 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 53.71 +/- 7.60 0.000% * 1.2407% (0.52 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 57.44 +/- 9.36 0.000% * 1.0103% (0.42 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 42.53 +/- 3.96 0.000% * 0.2768% (0.12 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 42.90 +/- 2.61 0.000% * 0.2254% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.517, support = 2.67, residual support = 6.81: QD LYS+ 99 - HN LYS+ 99 3.74 +/- 0.68 98.273% * 82.4591% (0.52 2.67 6.81) = 99.988% kept QD LYS+ 99 - HN MET 96 9.30 +/- 1.95 1.218% * 0.5038% (0.42 0.02 0.02) = 0.008% QD LYS+ 92 - HN MET 96 11.19 +/- 1.72 0.388% * 0.7668% (0.64 0.02 0.02) = 0.004% HB2 ARG+ 47 - HN MET 96 15.36 +/- 2.37 0.052% * 0.6651% (0.56 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 99 16.00 +/- 2.25 0.030% * 0.9416% (0.79 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LYS+ 99 17.73 +/- 2.22 0.015% * 0.8168% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 21.21 +/- 1.78 0.004% * 0.6142% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 20.96 +/- 1.28 0.005% * 0.5002% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LYS+ 99 23.43 +/- 3.86 0.004% * 0.5367% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LYS+ 99 25.13 +/- 3.71 0.002% * 0.6187% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 96 27.35 +/- 3.34 0.001% * 0.8275% (0.69 0.02 0.02) = 0.000% HB2 LEU 7 - HN LYS+ 99 27.59 +/- 2.93 0.001% * 0.9649% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 99 29.75 +/- 3.32 0.001% * 1.0162% (0.85 0.02 0.02) = 0.000% HB2 LEU 7 - HN MET 96 27.92 +/- 2.10 0.001% * 0.7857% (0.66 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN MET 96 25.26 +/- 2.12 0.002% * 0.4370% (0.37 0.02 0.02) = 0.000% HG LEU 7 - HN LYS+ 99 28.85 +/- 3.00 0.001% * 0.8168% (0.68 0.02 0.02) = 0.000% HG LEU 7 - HN MET 96 28.79 +/- 2.47 0.001% * 0.6651% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN MET 96 27.11 +/- 2.01 0.001% * 0.5038% (0.42 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 99 31.03 +/- 3.66 0.001% * 0.3479% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HN MET 96 30.41 +/- 2.94 0.001% * 0.2833% (0.24 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 54.71 +/- 9.07 0.000% * 0.8233% (0.69 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 51.55 +/- 7.53 0.000% * 1.0110% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 99 48.08 +/- 6.77 0.000% * 0.7407% (0.62 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 51.42 +/- 8.32 0.000% * 0.6032% (0.50 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 55.48 +/- 7.57 0.000% * 0.9649% (0.81 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 58.48 +/- 9.08 0.000% * 0.7857% (0.66 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 MET 46 - HN LYS+ 99 14.96 +/- 2.96 31.437% * 13.5126% (0.79 0.02 0.02) = 39.211% HB2 MET 46 - HN MET 96 14.68 +/- 2.08 33.420% * 11.0038% (0.64 0.02 0.02) = 33.945% HB3 GLU- 36 - HN LYS+ 99 16.78 +/- 3.66 16.613% * 9.4694% (0.55 0.02 0.02) = 14.521% HB3 GLU- 36 - HN MET 96 17.67 +/- 2.25 11.005% * 7.7113% (0.45 0.02 0.02) = 7.833% HB2 LYS+ 33 - HN LYS+ 99 22.47 +/- 4.27 2.806% * 6.0179% (0.35 0.02 0.02) = 1.559% HB2 LYS+ 33 - HN MET 96 23.91 +/- 2.36 1.845% * 4.9006% (0.29 0.02 0.02) = 0.835% HB2 LEU 71 - HN MET 96 28.61 +/- 3.14 0.665% * 8.6559% (0.50 0.02 0.02) = 0.531% HB2 LEU 71 - HN LYS+ 99 29.82 +/- 4.13 0.538% * 10.6294% (0.62 0.02 0.02) = 0.528% HB3 GLU- 19 - HN LYS+ 99 29.82 +/- 2.80 0.611% * 6.0179% (0.35 0.02 0.02) = 0.339% HG3 PRO 23 - HN LYS+ 99 31.58 +/- 4.16 0.341% * 9.4694% (0.55 0.02 0.02) = 0.298% HG3 PRO 23 - HN MET 96 32.72 +/- 2.49 0.290% * 7.7113% (0.45 0.02 0.02) = 0.207% HB3 GLU- 19 - HN MET 96 31.45 +/- 1.33 0.429% * 4.9006% (0.29 0.02 0.02) = 0.194% Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.586, support = 2.85, residual support = 6.81: QG LYS+ 99 - HN LYS+ 99 3.74 +/- 0.64 98.339% * 88.9458% (0.59 2.85 6.81) = 99.989% kept QG LYS+ 99 - HN MET 96 9.78 +/- 1.63 0.982% * 0.5083% (0.48 0.02 0.02) = 0.006% QG LYS+ 92 - HN MET 96 10.12 +/- 1.26 0.573% * 0.6418% (0.60 0.02 0.02) = 0.004% QG LYS+ 92 - HN LYS+ 99 14.98 +/- 2.50 0.061% * 0.7882% (0.74 0.02 0.02) = 0.001% HG12 ILE 48 - HN MET 96 19.03 +/- 2.96 0.015% * 0.6180% (0.58 0.02 0.02) = 0.000% HG12 ILE 48 - HN LYS+ 99 20.56 +/- 3.46 0.009% * 0.7590% (0.71 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 99 21.21 +/- 1.78 0.004% * 0.7175% (0.67 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 96 20.96 +/- 1.28 0.004% * 0.5843% (0.55 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 99 25.22 +/- 3.79 0.002% * 0.8769% (0.82 0.02 0.02) = 0.000% HG13 ILE 79 - HN MET 96 23.34 +/- 2.48 0.003% * 0.5083% (0.48 0.02 0.02) = 0.000% HG13 ILE 79 - HN LYS+ 99 24.21 +/- 2.72 0.002% * 0.6241% (0.59 0.02 0.02) = 0.000% HB3 LEU 31 - HN MET 96 25.47 +/- 2.66 0.002% * 0.7141% (0.67 0.02 0.02) = 0.000% QG LYS+ 21 - HN LYS+ 99 29.77 +/- 2.80 0.001% * 0.9086% (0.85 0.02 0.02) = 0.000% QG LYS+ 21 - HN MET 96 31.10 +/- 1.61 0.000% * 0.7399% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 99 31.85 +/- 3.16 0.000% * 0.4074% (0.38 0.02 0.02) = 0.000% HG LEU 50 - HN MET 96 27.70 +/- 2.80 0.001% * 0.1464% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 43.52 +/- 7.44 0.000% * 0.4488% (0.42 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 99 40.26 +/- 5.93 0.000% * 0.5511% (0.52 0.02 0.02) = 0.000% HG LEU 50 - HN LYS+ 99 29.26 +/- 2.94 0.001% * 0.1798% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN MET 96 33.59 +/- 1.70 0.000% * 0.3317% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.338, support = 1.73, residual support = 6.13: O HA SER 95 - HN MET 96 2.60 +/- 0.51 99.922% * 81.8679% (0.34 1.73 6.13) = 99.999% kept HA SER 95 - HN LYS+ 99 10.24 +/- 1.97 0.059% * 1.1600% (0.42 0.02 0.02) = 0.001% HA VAL 82 - HN LYS+ 99 16.27 +/- 2.20 0.007% * 2.2000% (0.79 0.02 0.02) = 0.000% HA VAL 82 - HN MET 96 16.04 +/- 1.23 0.004% * 1.7915% (0.64 0.02 0.02) = 0.000% HB THR 62 - HN LYS+ 99 21.39 +/- 5.09 0.004% * 0.4174% (0.15 0.02 0.02) = 0.000% HB THR 62 - HN MET 96 19.02 +/- 3.94 0.003% * 0.3399% (0.12 0.02 0.02) = 0.000% HB2 SER 27 - HN LYS+ 99 28.01 +/- 5.26 0.000% * 2.1374% (0.76 0.02 0.02) = 0.000% HB2 SER 27 - HN MET 96 28.14 +/- 3.16 0.000% * 1.7405% (0.62 0.02 0.02) = 0.000% HA ASP- 55 - HN MET 96 27.48 +/- 2.12 0.000% * 1.0211% (0.37 0.02 0.02) = 0.000% HA LYS+ 109 - HN LYS+ 99 29.85 +/- 4.28 0.000% * 1.5417% (0.55 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 99 29.44 +/- 1.56 0.000% * 1.2539% (0.45 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 34.68 +/- 6.44 0.000% * 1.2555% (0.45 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 35.21 +/- 5.01 0.000% * 1.0685% (0.38 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 99 34.21 +/- 2.94 0.000% * 0.7356% (0.26 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 34.24 +/- 2.34 0.000% * 0.5990% (0.21 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 39.69 +/- 7.10 0.000% * 0.8701% (0.31 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1490 (2.17, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.764, support = 2.09, residual support = 3.52: QG GLU- 98 - HN LYS+ 99 3.95 +/- 0.40 89.591% * 87.5087% (0.76 2.09 3.52) = 99.907% kept QG GLU- 98 - HN MET 96 7.24 +/- 1.52 8.028% * 0.6816% (0.62 0.02 0.02) = 0.070% QG GLU- 101 - HN LYS+ 99 7.93 +/- 1.03 2.027% * 0.7795% (0.71 0.02 0.02) = 0.020% QG GLU- 101 - HN MET 96 14.06 +/- 2.52 0.123% * 0.6348% (0.58 0.02 0.02) = 0.001% QG GLU- 89 - HN LYS+ 99 15.24 +/- 3.18 0.096% * 0.5660% (0.52 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LYS+ 99 16.84 +/- 3.16 0.035% * 0.9147% (0.84 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 96 14.01 +/- 1.39 0.066% * 0.4609% (0.42 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 96 17.97 +/- 1.80 0.013% * 0.7449% (0.68 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 99 21.54 +/- 3.53 0.007% * 0.7795% (0.71 0.02 0.02) = 0.000% HB ILE 48 - HN MET 96 20.34 +/- 2.92 0.008% * 0.6348% (0.58 0.02 0.02) = 0.000% HB2 LEU 68 - HN LYS+ 99 30.34 +/- 4.00 0.001% * 0.6777% (0.62 0.02 0.02) = 0.000% HG LEU 68 - HN LYS+ 99 29.42 +/- 4.24 0.001% * 0.5660% (0.52 0.02 0.02) = 0.000% HB2 MET 26 - HN LYS+ 99 30.38 +/- 4.22 0.001% * 0.5660% (0.52 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LYS+ 99 30.76 +/- 2.99 0.001% * 0.6777% (0.62 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 96 30.04 +/- 2.96 0.001% * 0.5518% (0.50 0.02 0.02) = 0.000% HG LEU 68 - HN MET 96 29.24 +/- 3.20 0.001% * 0.4609% (0.42 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 96 31.17 +/- 2.70 0.000% * 0.4609% (0.42 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 96 32.38 +/- 1.34 0.000% * 0.5518% (0.50 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 99 38.54 +/- 4.11 0.000% * 0.4910% (0.45 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LYS+ 99 38.60 +/- 4.27 0.000% * 0.4910% (0.45 0.02 0.02) = 0.000% HG3 GLU- 3 - HN MET 96 39.32 +/- 2.80 0.000% * 0.3998% (0.37 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 96 39.35 +/- 3.18 0.000% * 0.3998% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.18, residual support = 1.18: O QB MET 96 - HN MET 96 2.79 +/- 0.21 99.435% * 86.7171% (0.34 1.18 1.18) = 99.987% kept QB MET 96 - HN LYS+ 99 7.73 +/- 1.04 0.425% * 1.8047% (0.42 0.02 0.02) = 0.009% HB3 ASP- 44 - HN LYS+ 99 13.01 +/- 4.32 0.108% * 2.6922% (0.62 0.02 0.02) = 0.003% HB3 ASP- 44 - HN MET 96 13.02 +/- 2.75 0.027% * 2.1924% (0.50 0.02 0.02) = 0.001% HB2 ASP- 90 - HN MET 96 15.99 +/- 1.20 0.004% * 2.9594% (0.68 0.02 0.02) = 0.000% HB2 ASP- 90 - HN LYS+ 99 18.83 +/- 2.14 0.002% * 3.6342% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0177, residual support = 0.0177: HA GLN 49 - HN MET 96 21.71 +/- 2.95 58.263% * 75.3793% (0.38 0.02 0.02) = 88.344% kept HA GLN 49 - HN LYS+ 99 23.85 +/- 2.97 33.554% * 14.8974% (0.08 0.02 0.02) = 10.055% HA GLN 49 - HN TYR 107 36.64 +/- 7.09 8.183% * 9.7233% (0.05 0.02 0.02) = 1.600% Distance limit 4.74 A violated in 20 structures by 16.97 A, eliminated. Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) HN LYS+ 99 - HN LYS+ 99 (0.08) Peak 1494 (2.95, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.101, support = 3.56, residual support = 51.4: O HB3 TYR 107 - HN TYR 107 3.28 +/- 0.23 99.894% * 71.8798% (0.10 3.56 51.43) = 99.999% kept HB3 PHE 91 - HN MET 96 11.52 +/- 1.05 0.067% * 0.6987% (0.18 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN MET 96 22.01 +/- 3.09 0.002% * 2.7224% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN MET 96 21.57 +/- 2.52 0.002% * 2.7224% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 99 20.25 +/- 4.65 0.006% * 0.5380% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LYS+ 99 20.85 +/- 4.77 0.006% * 0.5380% (0.13 0.02 0.02) = 0.000% HB3 TYR 107 - HN MET 96 29.87 +/- 6.09 0.001% * 3.1315% (0.78 0.02 0.02) = 0.000% HB3 TYR 107 - HN LYS+ 99 24.64 +/- 4.23 0.003% * 0.6189% (0.16 0.02 0.02) = 0.000% HB3 PHE 91 - HN LYS+ 99 15.74 +/- 1.62 0.011% * 0.1381% (0.03 0.02 0.02) = 0.000% HB2 PHE 51 - HN MET 96 27.71 +/- 2.41 0.000% * 3.1107% (0.78 0.02 0.02) = 0.000% HG2 MET 26 - HN MET 96 28.92 +/- 2.48 0.000% * 3.0288% (0.76 0.02 0.02) = 0.000% HB2 ASP- 55 - HN MET 96 29.23 +/- 2.01 0.000% * 2.8147% (0.71 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN TYR 107 33.85 +/- 8.76 0.002% * 0.3512% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN MET 96 31.22 +/- 3.28 0.000% * 2.7224% (0.68 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN TYR 107 34.20 +/- 8.53 0.001% * 0.3512% (0.09 0.02 0.02) = 0.000% HG2 MET 26 - HN LYS+ 99 28.07 +/- 4.08 0.000% * 0.5986% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 96 26.44 +/- 1.98 0.000% * 0.5496% (0.14 0.02 0.02) = 0.000% HB2 PHE 51 - HN LYS+ 99 29.58 +/- 1.92 0.000% * 0.6148% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 24.85 +/- 3.55 0.001% * 0.1086% (0.03 0.02 0.02) = 0.000% HB2 ASP- 55 - HN LYS+ 99 31.18 +/- 1.46 0.000% * 0.5563% (0.14 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 38.82 +/- 7.79 0.000% * 0.3907% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 99 33.55 +/- 3.21 0.000% * 0.5380% (0.13 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 31.15 +/- 7.47 0.001% * 0.0901% (0.02 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 31.19 +/- 8.01 0.001% * 0.0709% (0.02 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 39.91 +/- 7.60 0.000% * 0.3631% (0.09 0.02 0.02) = 0.000% HB2 PHE 51 - HN TYR 107 39.73 +/- 6.72 0.000% * 0.4013% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN TYR 107 44.18 +/- 7.88 0.000% * 0.3512% (0.09 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1495 (4.42, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.0994, support = 3.9, residual support = 51.4: O HA TYR 107 - HN TYR 107 2.84 +/- 0.07 99.842% * 76.4897% (0.10 3.90 51.43) = 99.999% kept HB THR 42 - HN MET 96 14.39 +/- 2.66 0.012% * 2.3682% (0.60 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 99 13.33 +/- 4.21 0.061% * 0.4680% (0.12 0.02 0.02) = 0.000% HA SER 103 - HN LYS+ 99 12.80 +/- 1.29 0.015% * 0.5910% (0.15 0.02 0.02) = 0.000% HA SER 103 - HN MET 96 19.40 +/- 3.30 0.003% * 2.9906% (0.76 0.02 0.02) = 0.000% HA SER 103 - HN TYR 107 12.45 +/- 0.88 0.016% * 0.3858% (0.10 0.02 0.02) = 0.000% HA MET 102 - HN LYS+ 99 10.88 +/- 0.74 0.035% * 0.0829% (0.02 0.02 0.02) = 0.000% HA MET 102 - HN MET 96 17.63 +/- 2.84 0.005% * 0.4194% (0.11 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 96 24.96 +/- 3.80 0.001% * 1.3893% (0.35 0.02 0.02) = 0.000% HA TYR 107 - HN MET 96 29.85 +/- 5.78 0.000% * 3.0375% (0.77 0.02 0.02) = 0.000% HA ASP- 30 - HN MET 96 25.92 +/- 2.63 0.000% * 2.0047% (0.51 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 24.51 +/- 3.65 0.001% * 0.6003% (0.15 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 15.11 +/- 1.39 0.006% * 0.0541% (0.01 0.02 0.02) = 0.000% HB THR 42 - HN TYR 107 29.77 +/- 6.85 0.001% * 0.3055% (0.08 0.02 0.02) = 0.000% HA ASP- 30 - HN LYS+ 99 24.86 +/- 4.63 0.001% * 0.3962% (0.10 0.02 0.02) = 0.000% HA SER 113 - HN TYR 107 21.46 +/- 0.71 0.001% * 0.3585% (0.09 0.02 0.02) = 0.000% HA GLN 56 - HN MET 96 28.50 +/- 2.68 0.000% * 1.2740% (0.32 0.02 0.02) = 0.000% HA TYR 77 - HN MET 96 31.16 +/- 2.30 0.000% * 1.7544% (0.45 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 99 28.19 +/- 3.70 0.000% * 0.2746% (0.07 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 44.89 +/- 7.79 0.000% * 2.7791% (0.71 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 107 36.82 +/- 8.84 0.000% * 0.2586% (0.07 0.02 0.02) = 0.000% HA TYR 77 - HN LYS+ 99 31.95 +/- 2.46 0.000% * 0.3467% (0.09 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 31.26 +/- 1.77 0.000% * 0.2518% (0.06 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 40.74 +/- 8.53 0.000% * 0.1792% (0.05 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 40.71 +/- 5.66 0.000% * 0.5492% (0.14 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 41.32 +/- 7.67 0.000% * 0.1643% (0.04 0.02 0.02) = 0.000% HA TYR 77 - HN TYR 107 41.05 +/- 5.96 0.000% * 0.2263% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.154, support = 1.96, residual support = 6.76: O QB LYS+ 99 - HN LYS+ 99 2.48 +/- 0.33 84.101% * 61.5374% (0.16 1.97 6.81) = 99.306% kept QG MET 96 - HN MET 96 3.87 +/- 0.63 11.823% * 2.5280% (0.63 0.02 1.18) = 0.574% HB VAL 97 - HN MET 96 5.34 +/- 0.67 1.664% * 2.7386% (0.68 0.02 3.17) = 0.087% HB VAL 97 - HN LYS+ 99 5.57 +/- 1.09 2.041% * 0.5412% (0.13 0.02 0.02) = 0.021% QB LYS+ 99 - HN MET 96 8.68 +/- 1.45 0.159% * 3.1571% (0.79 0.02 0.02) = 0.010% QG MET 96 - HN LYS+ 99 7.53 +/- 1.21 0.166% * 0.4996% (0.12 0.02 0.02) = 0.002% HG3 MET 46 - HN MET 96 14.87 +/- 1.58 0.003% * 2.0424% (0.51 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 96 18.98 +/- 3.65 0.002% * 2.6371% (0.66 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 99 10.76 +/- 0.89 0.023% * 0.1926% (0.05 0.02 0.02) = 0.000% QG MET 102 - HN MET 96 16.64 +/- 2.38 0.003% * 0.9744% (0.24 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 14.96 +/- 2.50 0.003% * 0.4036% (0.10 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 96 19.62 +/- 2.80 0.001% * 1.9149% (0.48 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 13.05 +/- 1.41 0.007% * 0.1257% (0.03 0.02 0.02) = 0.000% QB MET 18 - HN MET 96 22.81 +/- 1.10 0.000% * 3.0469% (0.76 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 22.04 +/- 3.74 0.001% * 0.5212% (0.13 0.02 0.02) = 0.000% HB ILE 79 - HN MET 96 25.50 +/- 2.23 0.000% * 3.1571% (0.79 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 20.14 +/- 3.33 0.001% * 0.4072% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 96 25.48 +/- 2.10 0.000% * 1.7874% (0.45 0.02 0.02) = 0.000% HB ILE 9 - HN MET 96 24.10 +/- 1.30 0.000% * 1.2979% (0.32 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 99 21.72 +/- 2.41 0.000% * 0.6022% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 22.29 +/- 2.58 0.000% * 0.3784% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 24.02 +/- 3.64 0.000% * 0.3533% (0.09 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 25.93 +/- 2.70 0.000% * 0.6240% (0.16 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 25.31 +/- 4.81 0.000% * 0.3261% (0.08 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 23.97 +/- 1.84 0.000% * 0.4036% (0.10 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 22.99 +/- 2.64 0.000% * 0.2565% (0.06 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 27.11 +/- 4.40 0.000% * 0.3533% (0.09 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 36.25 +/- 8.39 0.000% * 0.3402% (0.08 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 29.35 +/- 4.96 0.000% * 0.3930% (0.10 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 29.91 +/- 5.26 0.000% * 0.2634% (0.07 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 30.32 +/- 2.60 0.000% * 0.4273% (0.11 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 96 31.84 +/- 1.40 0.000% * 0.6248% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 46.67 +/- 8.05 0.000% * 3.1292% (0.78 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 35.64 +/- 7.20 0.000% * 0.2470% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 35.08 +/- 6.65 0.000% * 0.2306% (0.06 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 36.68 +/- 5.71 0.000% * 0.4072% (0.10 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 32.65 +/- 5.12 0.000% * 0.1674% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 29.75 +/- 4.07 0.000% * 0.0844% (0.02 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 30.25 +/- 2.80 0.000% * 0.1235% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 42.52 +/- 6.40 0.000% * 0.6184% (0.15 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 37.25 +/- 5.50 0.000% * 0.0806% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 40.16 +/- 7.75 0.000% * 0.0551% (0.01 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.0774, support = 3.98, residual support = 51.4: QD TYR 107 - HN TYR 107 4.08 +/- 0.56 89.816% * 86.4211% (0.08 3.98 51.43) = 99.910% kept QD TYR 100 - HN LYS+ 99 6.36 +/- 0.67 9.768% * 0.5982% (0.11 0.02 5.86) = 0.075% QD TYR 100 - HN MET 96 11.88 +/- 2.17 0.367% * 3.0270% (0.54 0.02 0.02) = 0.014% QD TYR 107 - HN MET 96 26.71 +/- 5.44 0.007% * 3.3677% (0.60 0.02 0.02) = 0.000% QD TYR 107 - HN LYS+ 99 21.94 +/- 3.69 0.015% * 0.6656% (0.12 0.02 0.02) = 0.000% HD22 ASN 29 - HN MET 96 26.63 +/- 3.39 0.002% * 4.1685% (0.74 0.02 0.02) = 0.000% QD TYR 100 - HN TYR 107 17.94 +/- 2.26 0.018% * 0.3904% (0.07 0.02 0.02) = 0.000% HD22 ASN 29 - HN LYS+ 99 26.92 +/- 5.55 0.005% * 0.8238% (0.15 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 39.64 +/-10.49 0.002% * 0.5377% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.89, 8.17, 122.08 ppm): 21 chemical-shift based assignments, quality = 0.352, support = 1.3, residual support = 3.17: QG1 VAL 97 - HN MET 96 3.91 +/- 0.84 78.334% * 86.8536% (0.35 1.30 3.17) = 99.915% kept QG1 VAL 97 - HN LYS+ 99 5.33 +/- 0.91 21.442% * 0.2649% (0.07 0.02 0.02) = 0.083% QG1 VAL 39 - HN MET 96 15.22 +/- 1.23 0.033% * 1.3401% (0.35 0.02 0.02) = 0.001% QG2 VAL 38 - HN MET 96 18.25 +/- 1.19 0.011% * 2.9627% (0.78 0.02 0.02) = 0.000% QG1 VAL 39 - HN LYS+ 99 14.37 +/- 2.31 0.104% * 0.2649% (0.07 0.02 0.02) = 0.000% QG2 VAL 38 - HN LYS+ 99 16.63 +/- 2.50 0.038% * 0.5855% (0.15 0.02 0.02) = 0.000% QG1 VAL 73 - HN MET 96 23.56 +/- 2.44 0.002% * 1.3401% (0.35 0.02 0.02) = 0.000% QD1 LEU 7 - HN MET 96 24.06 +/- 1.84 0.002% * 1.0196% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HN TYR 107 20.45 +/- 1.02 0.005% * 0.3087% (0.08 0.02 0.02) = 0.000% QG1 VAL 97 - HN TYR 107 22.98 +/- 3.82 0.010% * 0.1729% (0.05 0.02 0.02) = 0.000% QD1 LEU 50 - HN MET 96 23.67 +/- 2.36 0.002% * 0.5235% (0.14 0.02 0.02) = 0.000% QG2 VAL 38 - HN TYR 107 25.69 +/- 4.12 0.002% * 0.3822% (0.10 0.02 0.02) = 0.000% QG1 VAL 73 - HN LYS+ 99 24.30 +/- 2.99 0.003% * 0.2649% (0.07 0.02 0.02) = 0.000% QG1 VAL 39 - HN TYR 107 25.17 +/- 4.00 0.003% * 0.1729% (0.05 0.02 0.02) = 0.000% QG1 VAL 114 - HN MET 96 39.10 +/- 6.19 0.000% * 2.3936% (0.63 0.02 0.02) = 0.000% QD1 LEU 7 - HN LYS+ 99 23.83 +/- 2.53 0.003% * 0.2015% (0.05 0.02 0.02) = 0.000% QD1 LEU 50 - HN LYS+ 99 24.66 +/- 2.72 0.002% * 0.1035% (0.03 0.02 0.02) = 0.000% QG1 VAL 73 - HN TYR 107 33.61 +/- 5.85 0.001% * 0.1729% (0.05 0.02 0.02) = 0.000% QD1 LEU 7 - HN TYR 107 32.16 +/- 5.05 0.001% * 0.1315% (0.03 0.02 0.02) = 0.000% QG1 VAL 114 - HN LYS+ 99 35.70 +/- 4.75 0.000% * 0.4730% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HN TYR 107 33.70 +/- 5.36 0.001% * 0.0675% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.759, support = 2.21, residual support = 6.13: QB SER 95 - HN MET 96 3.14 +/- 0.83 86.773% * 92.9604% (0.76 2.21 6.13) = 99.978% kept HA1 GLY 108 - HN TYR 107 4.99 +/- 0.39 9.718% * 0.0858% (0.08 0.02 16.44) = 0.010% HB3 SER 45 - HN MET 96 10.24 +/- 2.17 1.087% * 0.4927% (0.45 0.02 0.02) = 0.007% QB SER 95 - HN LYS+ 99 9.36 +/- 1.93 1.815% * 0.1660% (0.15 0.02 0.02) = 0.004% HB3 SER 45 - HN LYS+ 99 11.41 +/- 2.87 0.288% * 0.0974% (0.09 0.02 0.02) = 0.000% HB THR 41 - HN MET 96 14.60 +/- 1.66 0.020% * 0.8399% (0.76 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 99 13.11 +/- 2.94 0.050% * 0.1660% (0.15 0.02 0.02) = 0.000% QB SER 103 - HN TYR 107 10.91 +/- 1.09 0.129% * 0.0503% (0.05 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 99 11.80 +/- 1.60 0.065% * 0.0771% (0.07 0.02 0.02) = 0.000% QB SER 103 - HN MET 96 17.63 +/- 2.93 0.013% * 0.3902% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HN MET 96 18.35 +/- 1.47 0.004% * 0.8034% (0.73 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 99 16.42 +/- 3.07 0.009% * 0.1588% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HN MET 96 32.02 +/- 6.61 0.001% * 0.6651% (0.60 0.02 0.02) = 0.000% HB3 SER 45 - HN TYR 107 29.20 +/- 5.91 0.005% * 0.0636% (0.06 0.02 0.02) = 0.000% HA1 GLY 64 - HN MET 96 24.95 +/- 3.61 0.001% * 0.2420% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN MET 96 21.36 +/- 2.24 0.002% * 0.1178% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 27.09 +/- 4.47 0.002% * 0.1315% (0.12 0.02 0.02) = 0.000% HA1 GLY 64 - HN LYS+ 99 25.68 +/- 5.57 0.004% * 0.0478% (0.04 0.02 0.02) = 0.000% QB SER 95 - HN TYR 107 26.81 +/- 6.04 0.002% * 0.1083% (0.10 0.02 0.02) = 0.000% HA LEU 68 - HN MET 96 29.45 +/- 3.15 0.000% * 0.4927% (0.45 0.02 0.02) = 0.000% HD2 PRO 17 - HN MET 96 28.88 +/- 1.38 0.000% * 0.4579% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 20.05 +/- 4.00 0.005% * 0.0233% (0.02 0.02 0.02) = 0.000% HB THR 41 - HN TYR 107 28.22 +/- 4.59 0.001% * 0.1083% (0.10 0.02 0.02) = 0.000% HA1 GLY 64 - HN TYR 107 38.86 +/-10.21 0.003% * 0.0312% (0.03 0.02 0.02) = 0.000% HB3 SER 67 - HN MET 96 33.66 +/- 3.27 0.000% * 0.5978% (0.54 0.02 0.02) = 0.000% HA VAL 39 - HN TYR 107 28.97 +/- 4.76 0.000% * 0.1036% (0.09 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 99 30.15 +/- 4.27 0.000% * 0.0974% (0.09 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 99 27.62 +/- 3.29 0.000% * 0.0905% (0.08 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 33.99 +/- 4.87 0.000% * 0.1182% (0.11 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 33.16 +/- 7.49 0.001% * 0.0152% (0.01 0.02 0.02) = 0.000% HD2 PRO 17 - HN TYR 107 33.65 +/- 7.69 0.000% * 0.0591% (0.05 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 41.46 +/- 8.15 0.000% * 0.0636% (0.06 0.02 0.02) = 0.000% HB3 SER 67 - HN TYR 107 44.68 +/- 9.49 0.000% * 0.0771% (0.07 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.0812, support = 3.56, residual support = 51.4: O HB2 TYR 107 - HN TYR 107 2.76 +/- 0.43 99.918% * 76.4826% (0.08 3.56 51.43) = 99.997% kept HD2 ARG+ 47 - HN MET 96 13.16 +/- 2.85 0.033% * 3.8413% (0.73 0.02 0.02) = 0.002% HB2 PHE 91 - HN MET 96 11.74 +/- 1.13 0.028% * 3.7319% (0.71 0.02 0.02) = 0.001% HB2 ASN 12 - HN MET 96 17.05 +/- 1.29 0.003% * 3.0216% (0.57 0.02 0.02) = 0.000% HB2 PHE 91 - HN LYS+ 99 15.32 +/- 1.64 0.007% * 0.7375% (0.14 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN LYS+ 99 16.32 +/- 2.50 0.006% * 0.7592% (0.14 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 28.95 +/- 5.88 0.000% * 3.3320% (0.63 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 99 18.95 +/- 2.12 0.002% * 0.5972% (0.11 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 27.09 +/- 2.20 0.000% * 4.1244% (0.78 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 99 23.56 +/- 4.08 0.001% * 0.6585% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN LYS+ 99 25.12 +/- 4.04 0.000% * 0.8151% (0.15 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 30.80 +/- 7.35 0.001% * 0.3898% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 32.19 +/- 6.84 0.000% * 0.4955% (0.09 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 30.38 +/- 7.12 0.000% * 0.4814% (0.09 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 35.63 +/- 7.32 0.000% * 0.5320% (0.10 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.38, residual support = 67.3: O HA GLN 49 - HN LEU 50 2.31 +/- 0.04 100.000% * 99.7198% (0.58 6.38 67.35) = 100.000% kept HA GLN 49 - HN ASP- 104 30.64 +/- 4.80 0.000% * 0.2647% (0.49 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 44.65 +/- 7.73 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 6.85, residual support = 98.0: O HB3 LEU 50 - HN LEU 50 2.39 +/- 0.11 99.753% * 98.7105% (0.76 6.85 98.01) = 99.999% kept QD2 LEU 71 - HN LEU 50 7.55 +/- 0.57 0.117% * 0.2881% (0.76 0.02 0.02) = 0.000% QB ALA 81 - HN LEU 50 8.04 +/- 0.13 0.072% * 0.1983% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 50 8.35 +/- 0.15 0.057% * 0.0577% (0.15 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 21.31 +/- 3.31 0.000% * 0.1679% (0.44 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 104 29.41 +/- 5.60 0.000% * 0.2438% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 24.58 +/- 3.95 0.000% * 0.0488% (0.13 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 33.54 +/- 4.75 0.000% * 0.2438% (0.64 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 40.89 +/- 8.15 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 33.85 +/- 4.64 0.000% * 0.0098% (0.03 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 47.15 +/- 7.77 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 35.82 +/- 5.45 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) Peak 1504 (0.82, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.66, support = 0.987, residual support = 7.24: QD2 LEU 61 - HN LEU 50 2.58 +/- 0.39 98.504% * 85.4364% (0.66 0.99 7.24) = 99.988% kept QG2 ILE 79 - HN LEU 50 6.73 +/- 0.17 0.430% * 1.2103% (0.46 0.02 0.02) = 0.006% QD2 LEU 28 - HN LEU 50 6.19 +/- 0.36 0.702% * 0.3949% (0.15 0.02 0.02) = 0.003% HG LEU 71 - HN LEU 50 9.87 +/- 0.61 0.042% * 1.5250% (0.58 0.02 0.02) = 0.001% QD2 LEU 7 - HN LEU 50 8.09 +/- 0.36 0.143% * 0.3079% (0.12 0.02 0.56) = 0.001% QG2 ILE 9 - HN LEU 50 9.71 +/- 0.31 0.053% * 0.6159% (0.23 0.02 0.02) = 0.000% QD1 ILE 9 - HN LEU 50 10.44 +/- 1.27 0.056% * 0.4443% (0.17 0.02 0.02) = 0.000% QG1 VAL 84 - HN LEU 50 11.02 +/- 0.91 0.028% * 0.5548% (0.21 0.02 0.02) = 0.000% QG2 VAL 84 - HN LEU 50 11.94 +/- 0.69 0.013% * 1.1298% (0.43 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 104 19.68 +/- 4.41 0.011% * 0.9563% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HN LEU 50 12.48 +/- 0.52 0.011% * 0.6807% (0.26 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 104 17.92 +/- 3.60 0.002% * 0.5762% (0.22 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 104 19.83 +/- 4.15 0.003% * 0.4696% (0.18 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 104 21.50 +/- 3.64 0.001% * 0.5214% (0.20 0.02 0.02) = 0.000% QD2 LEU 61 - HN ASP- 104 26.51 +/- 4.56 0.000% * 1.4652% (0.56 0.02 0.02) = 0.000% QG2 ILE 79 - HN ASP- 104 24.42 +/- 3.34 0.000% * 1.0245% (0.39 0.02 0.02) = 0.000% QD1 ILE 9 - HN ASP- 104 23.29 +/- 3.52 0.000% * 0.3761% (0.14 0.02 0.02) = 0.000% QD2 LEU 28 - HN ASP- 104 25.73 +/- 4.85 0.000% * 0.3343% (0.13 0.02 0.02) = 0.000% HG LEU 71 - HN ASP- 104 36.09 +/- 6.50 0.000% * 1.2909% (0.49 0.02 0.02) = 0.000% QD2 LEU 7 - HN ASP- 104 29.00 +/- 3.45 0.000% * 0.2606% (0.10 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 110 32.18 +/- 6.29 0.000% * 0.0559% (0.02 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 110 32.44 +/- 5.87 0.000% * 0.0274% (0.01 0.02 0.02) = 0.000% QD2 LEU 61 - HN ARG+ 110 38.16 +/- 6.84 0.000% * 0.0856% (0.03 0.02 0.02) = 0.000% QG2 VAL 39 - HN ARG+ 110 31.29 +/- 4.09 0.000% * 0.0337% (0.01 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 110 36.29 +/- 4.97 0.000% * 0.0598% (0.02 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 110 33.76 +/- 4.61 0.000% * 0.0304% (0.01 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 37.70 +/- 7.05 0.000% * 0.0195% (0.01 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 35.27 +/- 4.62 0.000% * 0.0220% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ARG+ 110 49.75 +/- 9.48 0.000% * 0.0754% (0.03 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 40.07 +/- 5.44 0.000% * 0.0152% (0.01 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.13, residual support = 98.0: O HA LEU 50 - HN LEU 50 2.94 +/- 0.00 99.846% * 99.0081% (0.75 6.13 98.01) = 100.000% kept HA ALA 81 - HN LEU 50 8.69 +/- 0.12 0.149% * 0.2366% (0.55 0.02 0.02) = 0.000% HA TYR 22 - HN LEU 50 15.57 +/- 0.29 0.005% * 0.1340% (0.31 0.02 0.02) = 0.000% HA ALA 81 - HN ASP- 104 25.65 +/- 4.07 0.000% * 0.2003% (0.47 0.02 0.02) = 0.000% HA LEU 50 - HN ASP- 104 32.36 +/- 4.29 0.000% * 0.2734% (0.64 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 33.91 +/- 4.90 0.000% * 0.1134% (0.26 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 40.62 +/- 5.95 0.000% * 0.0117% (0.03 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 46.00 +/- 7.06 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 47.53 +/- 7.15 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.85, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.635, support = 6.98, residual support = 98.0: O HB2 LEU 50 - HN LEU 50 3.25 +/- 0.18 75.172% * 96.1629% (0.64 6.98 98.01) = 99.974% kept HB3 LYS+ 58 - HN LEU 50 4.17 +/- 0.57 20.111% * 0.0600% (0.14 0.02 6.02) = 0.017% HB2 LYS+ 58 - HN LEU 50 5.87 +/- 0.41 2.301% * 0.1867% (0.43 0.02 6.02) = 0.006% QB GLU- 60 - HN LEU 50 6.22 +/- 0.35 1.697% * 0.1018% (0.23 0.02 0.02) = 0.002% QB LYS+ 32 - HN LEU 50 9.09 +/- 0.42 0.167% * 0.3045% (0.70 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 50 8.35 +/- 0.15 0.265% * 0.0477% (0.11 0.02 0.02) = 0.000% HG LEU 35 - HN LEU 50 9.86 +/- 0.76 0.113% * 0.1018% (0.23 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 50 12.35 +/- 0.75 0.027% * 0.3045% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 50 12.33 +/- 0.63 0.027% * 0.2395% (0.55 0.02 0.02) = 0.000% HB2 LEU 35 - HN LEU 50 10.69 +/- 0.32 0.062% * 0.1018% (0.23 0.02 0.02) = 0.000% HB3 MET 46 - HN LEU 50 11.59 +/- 0.16 0.037% * 0.0578% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 50 14.15 +/- 0.41 0.011% * 0.0917% (0.21 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 50 19.22 +/- 1.18 0.002% * 0.2958% (0.68 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 23.51 +/- 4.91 0.001% * 0.2577% (0.59 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 104 24.81 +/- 4.80 0.001% * 0.2577% (0.59 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 28.32 +/- 5.43 0.002% * 0.0862% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 104 28.56 +/- 6.16 0.001% * 0.2028% (0.47 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 24.26 +/- 4.28 0.001% * 0.0489% (0.11 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 104 31.00 +/- 6.72 0.000% * 0.2504% (0.58 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 26.81 +/- 4.41 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 33.07 +/- 4.46 0.000% * 0.2332% (0.54 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 27.84 +/- 4.28 0.000% * 0.0862% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 24.58 +/- 3.95 0.001% * 0.0404% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 37.32 +/- 5.22 0.000% * 0.1581% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 35.84 +/- 5.07 0.000% * 0.0508% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 40.10 +/- 6.05 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 38.22 +/- 7.08 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 43.52 +/- 8.85 0.000% * 0.0118% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 38.56 +/- 6.06 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 40.54 +/- 8.54 0.000% * 0.0050% (0.01 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 43.14 +/- 8.38 0.000% * 0.0146% (0.03 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 46.74 +/- 7.32 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 41.91 +/- 6.43 0.000% * 0.0050% (0.01 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 39.83 +/- 6.46 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 35.82 +/- 5.45 0.000% * 0.0024% (0.01 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 42.65 +/- 6.15 0.000% * 0.0050% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 50.22 +/- 8.78 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 53.16 +/- 8.91 0.000% * 0.0045% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 48.97 +/- 8.49 0.000% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 7.4, residual support = 14.8: QD2 LEU 57 - HN LEU 50 3.37 +/- 0.34 99.999% * 99.7585% (0.46 7.40 14.80) = 100.000% kept QD2 LEU 57 - HN ASP- 104 26.82 +/- 4.12 0.001% * 0.2282% (0.39 0.02 0.02) = 0.000% QD2 LEU 57 - HN ARG+ 110 37.90 +/- 6.94 0.000% * 0.0133% (0.02 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.682, support = 7.0, residual support = 67.3: HB3 GLN 49 - HN LEU 50 3.02 +/- 0.13 83.725% * 96.2548% (0.68 7.01 67.35) = 99.949% kept HB3 LYS+ 58 - HN LEU 50 4.17 +/- 0.57 14.153% * 0.2704% (0.67 0.02 6.02) = 0.047% QD LYS+ 58 - HN LEU 50 6.28 +/- 0.28 1.107% * 0.0946% (0.23 0.02 6.02) = 0.001% HB2 LEU 57 - HN LEU 50 7.00 +/- 0.46 0.596% * 0.1491% (0.37 0.02 14.80) = 0.001% QG2 THR 10 - HN LEU 50 8.35 +/- 0.15 0.191% * 0.2221% (0.55 0.02 0.02) = 0.001% HB VAL 73 - HN LEU 50 8.79 +/- 0.43 0.153% * 0.1150% (0.29 0.02 0.88) = 0.000% HG2 ARG+ 47 - HN LEU 50 10.49 +/- 0.25 0.049% * 0.1045% (0.26 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 50 15.04 +/- 0.40 0.006% * 0.2828% (0.70 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 50 18.99 +/- 0.44 0.001% * 0.3057% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN LEU 50 16.13 +/- 0.35 0.004% * 0.0682% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ASP- 104 25.64 +/- 5.02 0.002% * 0.0885% (0.22 0.02 0.02) = 0.000% HB3 LEU 37 - HN ASP- 104 24.35 +/- 5.58 0.001% * 0.2588% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN LEU 50 16.38 +/- 0.55 0.003% * 0.0537% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 50 16.69 +/- 0.38 0.003% * 0.0537% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 24.58 +/- 3.95 0.000% * 0.1880% (0.47 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 104 30.91 +/- 4.86 0.000% * 0.2326% (0.58 0.02 0.02) = 0.000% QD LYS+ 66 - HN ASP- 104 36.15 +/- 7.41 0.000% * 0.2394% (0.59 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 16.63 +/- 0.68 0.003% * 0.0062% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 28.26 +/- 5.52 0.000% * 0.0577% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 35.84 +/- 5.07 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% HB2 LEU 57 - HN ASP- 104 34.22 +/- 5.29 0.000% * 0.1262% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 28.81 +/- 5.17 0.000% * 0.0454% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 29.18 +/- 5.43 0.000% * 0.0454% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 32.24 +/- 2.95 0.000% * 0.1066% (0.26 0.02 0.02) = 0.000% QD LYS+ 58 - HN ASP- 104 33.90 +/- 4.25 0.000% * 0.0800% (0.20 0.02 0.02) = 0.000% HB VAL 73 - HN ASP- 104 36.12 +/- 5.02 0.000% * 0.0973% (0.24 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 48.05 +/-10.46 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 39.78 +/- 7.28 0.000% * 0.0151% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 35.82 +/- 5.45 0.000% * 0.0110% (0.03 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 50 55.49 +/- 7.55 0.000% * 0.1259% (0.31 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 44.60 +/- 7.91 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 40.34 +/- 7.48 0.000% * 0.0052% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 48.97 +/- 8.49 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 46.77 +/- 9.09 0.000% * 0.0074% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 43.09 +/- 7.84 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 45.11 +/- 7.50 0.000% * 0.0047% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 43.67 +/- 7.66 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 49.59 +/- 7.77 0.000% * 0.0057% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 43.38 +/- 7.21 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.373, support = 3.38, residual support = 39.5: HG2 GLN 49 - HN LEU 50 5.04 +/- 0.50 21.197% * 82.3004% (0.64 5.75 67.35) = 58.690% kept HB2 GLN 49 - HN LEU 50 3.92 +/- 0.18 78.636% * 15.6150% (0.10 6.73 67.35) = 41.309% HG2 MET 46 - HN LEU 50 12.43 +/- 0.71 0.080% * 0.3163% (0.70 0.02 0.02) = 0.001% QG GLU- 94 - HN ASP- 104 22.54 +/- 5.89 0.042% * 0.2894% (0.64 0.02 0.02) = 0.000% QG GLU- 94 - HN LEU 50 19.31 +/- 2.99 0.010% * 0.3419% (0.76 0.02 0.02) = 0.000% HG2 PRO 23 - HN LEU 50 17.86 +/- 0.32 0.009% * 0.2078% (0.46 0.02 0.02) = 0.000% HG2 MET 46 - HN ASP- 104 23.13 +/- 4.01 0.004% * 0.2678% (0.59 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 50 16.43 +/- 0.44 0.014% * 0.0763% (0.17 0.02 0.02) = 0.000% HG2 GLN 49 - HN ASP- 104 28.66 +/- 4.67 0.002% * 0.2423% (0.54 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 104 23.64 +/- 4.99 0.004% * 0.0646% (0.14 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASP- 104 35.87 +/- 5.80 0.000% * 0.1759% (0.39 0.02 0.02) = 0.000% HB2 GLN 49 - HN ASP- 104 29.80 +/- 4.68 0.001% * 0.0393% (0.09 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 34.96 +/- 8.62 0.001% * 0.0169% (0.04 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 38.80 +/- 5.43 0.000% * 0.0156% (0.03 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 42.85 +/- 7.53 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 39.47 +/- 6.95 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 49.35 +/- 8.42 0.000% * 0.0103% (0.02 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 43.68 +/- 7.52 0.000% * 0.0023% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.66, support = 3.05, residual support = 6.44: HN GLY 59 - HN LEU 50 3.82 +/- 0.33 99.785% * 98.1266% (0.66 3.05 6.44) = 100.000% kept QD TYR 22 - HN LEU 50 11.26 +/- 0.27 0.178% * 0.1466% (0.15 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 50 15.57 +/- 0.86 0.025% * 0.5379% (0.55 0.02 0.02) = 0.000% HD22 ASN 88 - HN ASP- 104 21.88 +/- 5.66 0.009% * 0.4553% (0.47 0.02 0.02) = 0.000% HN GLY 59 - HN ASP- 104 34.35 +/- 5.20 0.000% * 0.5439% (0.56 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 104 28.43 +/- 4.13 0.001% * 0.1241% (0.13 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 37.20 +/- 6.31 0.000% * 0.0266% (0.03 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 47.48 +/- 8.80 0.000% * 0.0318% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 40.83 +/- 6.04 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.609, support = 1.31, residual support = 2.61: O HA SER 103 - HN ASP- 104 2.34 +/- 0.06 99.336% * 82.6271% (0.61 1.31 2.61) = 99.991% kept HA1 GLY 59 - HN LEU 50 5.59 +/- 0.25 0.556% * 1.2648% (0.61 0.02 6.44) = 0.009% HA GLN 56 - HN LEU 50 9.29 +/- 0.20 0.026% * 1.2071% (0.58 0.02 0.02) = 0.000% HA TYR 77 - HN LEU 50 9.27 +/- 0.24 0.026% * 0.3939% (0.19 0.02 24.10) = 0.000% HA TYR 107 - HN ASP- 104 11.72 +/- 0.78 0.007% * 1.2342% (0.59 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.88 +/- 0.34 0.035% * 0.0721% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 12.93 +/- 0.46 0.004% * 0.3939% (0.19 0.02 0.02) = 0.000% HB THR 42 - HN LEU 50 18.23 +/- 0.32 0.000% * 1.5655% (0.75 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 50 15.46 +/- 0.38 0.001% * 0.4875% (0.23 0.02 0.02) = 0.000% HB THR 42 - HN ASP- 104 22.20 +/- 5.02 0.000% * 1.3252% (0.64 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 11.75 +/- 0.50 0.007% * 0.0774% (0.04 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 31.35 +/- 4.20 0.000% * 1.4942% (0.72 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 29.98 +/- 2.47 0.000% * 1.3252% (0.64 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 30.47 +/- 6.60 0.000% * 0.4127% (0.20 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 35.17 +/- 5.75 0.000% * 1.0706% (0.52 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 39.20 +/- 7.04 0.000% * 1.4581% (0.70 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 21.61 +/- 1.77 0.000% * 0.0739% (0.04 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 36.52 +/- 5.10 0.000% * 1.0218% (0.49 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 36.06 +/- 4.15 0.000% * 0.3334% (0.16 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 40.95 +/- 6.62 0.000% * 0.3334% (0.16 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 38.20 +/- 7.39 0.000% * 0.0774% (0.04 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 56.11 +/- 8.07 0.000% * 1.5655% (0.75 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 48.32 +/- 9.42 0.000% * 0.0625% (0.03 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 45.12 +/- 9.27 0.000% * 0.0241% (0.01 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 48.61 +/- 9.04 0.000% * 0.0597% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 53.96 +/- 9.81 0.000% * 0.0195% (0.01 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 48.79 +/- 6.85 0.000% * 0.0195% (0.01 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.614, support = 0.234, residual support = 0.169: QB ASP- 105 - HN ASP- 104 4.66 +/- 0.80 69.035% * 61.1669% (0.62 0.24 0.17) = 98.859% kept QB MET 102 - HN ASP- 104 5.70 +/- 0.40 25.070% * 1.8231% (0.22 0.02 0.02) = 1.070% QB ASP- 112 - HN ARG+ 110 7.47 +/- 0.51 5.185% * 0.3115% (0.04 0.02 0.02) = 0.038% HE2 LYS+ 32 - HN LEU 50 12.66 +/- 1.52 0.309% * 2.3697% (0.29 0.02 0.02) = 0.017% HB2 ASP- 75 - HN LEU 50 15.07 +/- 0.36 0.069% * 4.3372% (0.52 0.02 0.02) = 0.007% HB3 ASP- 70 - HN LEU 50 13.43 +/- 0.91 0.141% * 1.9488% (0.23 0.02 0.02) = 0.006% QB ASP- 105 - HN ARG+ 110 13.68 +/- 1.16 0.151% * 0.3012% (0.04 0.02 0.02) = 0.001% QB ASP- 105 - HN LEU 50 30.72 +/- 5.53 0.005% * 6.0935% (0.73 0.02 0.02) = 0.001% QB ASP- 112 - HN ASP- 104 23.82 +/- 2.01 0.005% * 5.3329% (0.64 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN ASP- 104 27.30 +/- 6.38 0.008% * 2.0059% (0.24 0.02 0.02) = 0.000% QB MET 102 - HN LEU 50 26.35 +/- 3.47 0.003% * 2.1538% (0.26 0.02 0.02) = 0.000% QB MET 102 - HN ARG+ 110 21.76 +/- 2.50 0.017% * 0.1065% (0.01 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 104 40.08 +/- 7.13 0.001% * 1.6496% (0.20 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 104 39.74 +/- 4.25 0.000% * 3.6713% (0.44 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 50 47.38 +/- 6.76 0.000% * 6.3000% (0.76 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ARG+ 110 42.51 +/- 9.05 0.001% * 0.1172% (0.01 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ARG+ 110 53.31 +/-10.31 0.000% * 0.0963% (0.01 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ARG+ 110 52.16 +/- 6.71 0.000% * 0.2144% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.43, support = 6.47, residual support = 67.2: HG3 GLN 49 - HN LEU 50 4.50 +/- 0.28 64.618% * 91.3890% (0.43 6.48 67.35) = 99.831% kept HB ILE 79 - HN LEU 50 6.45 +/- 0.45 8.359% * 0.4971% (0.76 0.02 0.02) = 0.070% QG MET 102 - HN ASP- 104 5.85 +/- 0.94 19.785% * 0.1439% (0.22 0.02 0.02) = 0.048% HG3 GLU- 60 - HN LEU 50 6.72 +/- 0.47 6.187% * 0.4322% (0.66 0.02 0.02) = 0.045% QB LYS+ 99 - HN ASP- 104 12.42 +/- 1.93 0.335% * 0.4208% (0.64 0.02 0.02) = 0.002% QB MET 18 - HN LEU 50 12.86 +/- 0.24 0.125% * 0.4713% (0.72 0.02 0.02) = 0.001% HG3 MET 46 - HN LEU 50 13.20 +/- 0.27 0.106% * 0.3422% (0.52 0.02 0.02) = 0.001% HB ILE 9 - HN LEU 50 13.09 +/- 0.30 0.112% * 0.2234% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LEU 50 14.02 +/- 0.33 0.074% * 0.3022% (0.46 0.02 0.02) = 0.000% HB3 MET 26 - HN LEU 50 13.29 +/- 0.82 0.106% * 0.0769% (0.12 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 104 18.47 +/- 2.73 0.025% * 0.3223% (0.49 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 104 18.99 +/- 2.31 0.016% * 0.3523% (0.54 0.02 0.02) = 0.000% QB LYS+ 99 - HN LEU 50 22.89 +/- 3.12 0.007% * 0.4971% (0.76 0.02 0.02) = 0.000% QG MET 96 - HN LEU 50 21.97 +/- 3.42 0.008% * 0.3808% (0.58 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LEU 50 16.85 +/- 0.50 0.024% * 0.1109% (0.17 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 104 22.67 +/- 4.05 0.008% * 0.2897% (0.44 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 104 30.02 +/- 5.89 0.006% * 0.3658% (0.56 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 104 24.34 +/- 4.63 0.005% * 0.3990% (0.61 0.02 0.02) = 0.000% HB VAL 114 - HN ARG+ 110 14.72 +/- 1.04 0.058% * 0.0241% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HN LEU 50 25.30 +/- 3.95 0.003% * 0.4162% (0.64 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 104 29.51 +/- 4.93 0.003% * 0.2388% (0.36 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 104 26.70 +/- 4.67 0.003% * 0.1891% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ASP- 104 28.79 +/- 5.02 0.002% * 0.2558% (0.39 0.02 0.02) = 0.000% QG MET 102 - HN LEU 50 26.50 +/- 3.97 0.002% * 0.1700% (0.26 0.02 0.02) = 0.000% HB ILE 79 - HN ASP- 104 30.93 +/- 4.04 0.001% * 0.4208% (0.64 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 104 32.07 +/- 3.50 0.001% * 0.4134% (0.63 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 21.22 +/- 2.46 0.014% * 0.0084% (0.01 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ASP- 104 32.26 +/- 4.88 0.001% * 0.0939% (0.14 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 27.68 +/- 3.96 0.002% * 0.0246% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - HN ASP- 104 34.43 +/- 5.61 0.001% * 0.0651% (0.10 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 32.11 +/- 5.77 0.001% * 0.0188% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 34.99 +/- 5.66 0.001% * 0.0206% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HN LEU 50 58.63 +/- 7.85 0.000% * 0.4884% (0.75 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 110 36.72 +/- 5.46 0.000% * 0.0233% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 44.16 +/- 9.01 0.000% * 0.0214% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 38.43 +/- 5.71 0.000% * 0.0169% (0.03 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 43.63 +/- 7.90 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 110 43.48 +/- 7.17 0.000% * 0.0149% (0.02 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 44.83 +/- 6.31 0.000% * 0.0246% (0.04 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 41.03 +/- 5.68 0.000% * 0.0110% (0.02 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 45.22 +/- 6.35 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 48.24 +/- 8.22 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.442, support = 1.31, residual support = 2.61: QB SER 103 - HN ASP- 104 3.22 +/- 0.30 99.825% * 84.5803% (0.44 1.31 2.61) = 99.998% kept HA1 GLY 64 - HN LEU 50 12.43 +/- 0.40 0.034% * 1.9314% (0.66 0.02 0.02) = 0.001% HA LEU 31 - HN LEU 50 12.62 +/- 0.30 0.031% * 1.7829% (0.61 0.02 0.02) = 0.001% QB SER 113 - HN ARG+ 110 10.59 +/- 0.81 0.100% * 0.1098% (0.04 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 50 19.43 +/- 0.87 0.003% * 1.3505% (0.46 0.02 0.02) = 0.000% QB SER 103 - HN LEU 50 28.51 +/- 3.81 0.001% * 1.5295% (0.52 0.02 0.02) = 0.000% HD2 PRO 17 - HN ASP- 104 29.00 +/- 7.01 0.001% * 1.1432% (0.39 0.02 0.02) = 0.000% QB SER 113 - HN ASP- 104 26.85 +/- 2.54 0.000% * 1.8806% (0.64 0.02 0.02) = 0.000% HA1 GLY 64 - HN ASP- 104 32.65 +/- 7.53 0.000% * 1.6349% (0.56 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 104 30.16 +/- 5.19 0.000% * 1.5092% (0.52 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 110 18.96 +/- 1.90 0.004% * 0.0756% (0.03 0.02 0.02) = 0.000% QB SER 113 - HN LEU 50 49.97 +/- 7.62 0.000% * 2.2217% (0.76 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 110 46.94 +/-10.58 0.000% * 0.0955% (0.03 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 110 44.70 +/- 7.54 0.000% * 0.0881% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 110 41.49 +/- 8.34 0.000% * 0.0668% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 4.44, residual support = 151.0: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 99.908% * 96.9866% (0.21 4.44 151.01) = 99.999% kept HN THR 14 - HD21 ASN 12 5.84 +/- 0.60 0.085% * 0.6015% (0.29 0.02 10.03) = 0.001% QE PHE 16 - HD21 ASN 12 9.64 +/- 1.39 0.005% * 0.3988% (0.19 0.02 0.02) = 0.000% HN THR 41 - HD21 ASN 12 11.22 +/- 0.72 0.001% * 1.0602% (0.50 0.02 0.02) = 0.000% HN VAL 38 - HD21 ASN 12 13.83 +/- 0.70 0.000% * 0.9529% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 4.63, residual support = 151.0: O HB3 ASN 12 - HD21 ASN 12 3.42 +/- 0.48 100.000% *100.0000% (0.46 4.63 151.01) = 100.000% kept Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1518 (0.68, 7.95, 114.64 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 7.51, residual support = 53.2: QG1 VAL 82 - HD21 ASN 12 3.09 +/- 0.39 99.797% * 99.3953% (0.27 7.51 53.22) = 100.000% kept QD1 ILE 48 - HD21 ASN 12 9.79 +/- 0.49 0.118% * 0.1120% (0.11 0.02 0.02) = 0.000% QD1 LEU 57 - HD21 ASN 12 11.65 +/- 0.95 0.045% * 0.0776% (0.08 0.02 0.02) = 0.000% QD1 ILE 79 - HD21 ASN 12 12.43 +/- 0.79 0.031% * 0.0776% (0.08 0.02 0.02) = 0.000% QD1 LEU 31 - HD21 ASN 12 16.75 +/- 0.48 0.005% * 0.1716% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HD21 ASN 12 16.96 +/- 0.67 0.004% * 0.0881% (0.09 0.02 0.02) = 0.000% QG2 VAL 4 - HD21 ASN 12 24.12 +/- 0.40 0.001% * 0.0776% (0.08 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 4.63, residual support = 150.8: O HB2 ASN 12 - HD21 ASN 12 3.85 +/- 0.29 75.441% * 99.1990% (0.42 4.63 151.01) = 99.891% kept HB2 PHE 91 - HD21 ASN 12 5.22 +/- 1.20 23.939% * 0.3317% (0.33 0.02 2.51) = 0.106% HD2 ARG+ 47 - HD21 ASN 12 8.89 +/- 0.88 0.618% * 0.3110% (0.31 0.02 0.02) = 0.003% HE2 LYS+ 34 - HD21 ASN 12 20.99 +/- 0.80 0.003% * 0.1583% (0.16 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 13 chemical-shift based assignments, quality = 0.503, support = 1.13, residual support = 2.25: QG GLU- 89 - HD21 ASN 12 4.76 +/- 0.39 98.777% * 85.9500% (0.50 1.13 2.25) = 99.987% kept QG GLU- 98 - HD21 ASN 12 14.55 +/- 2.87 0.398% * 1.2784% (0.42 0.02 0.02) = 0.006% HB2 GLU- 36 - HD21 ASN 12 13.43 +/- 0.97 0.251% * 0.6862% (0.23 0.02 0.02) = 0.002% QG GLU- 101 - HD21 ASN 12 17.52 +/- 4.04 0.108% * 1.3726% (0.45 0.02 0.02) = 0.002% HG3 GLU- 36 - HD21 ASN 12 14.73 +/- 0.61 0.137% * 0.9283% (0.31 0.02 0.02) = 0.001% HB ILE 48 - HD21 ASN 12 13.08 +/- 0.48 0.270% * 0.3816% (0.13 0.02 0.02) = 0.001% HG3 GLU- 19 - HD21 ASN 12 20.07 +/- 0.84 0.020% * 1.4770% (0.49 0.02 0.02) = 0.000% HG LEU 68 - HD21 ASN 12 21.47 +/- 1.33 0.014% * 1.5271% (0.50 0.02 0.02) = 0.000% HB2 LEU 68 - HD21 ASN 12 22.05 +/- 1.05 0.011% * 1.4770% (0.49 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 23.80 +/- 0.62 0.007% * 1.5271% (0.50 0.02 0.02) = 0.000% HG3 GLU- 3 - HD21 ASN 12 31.06 +/- 0.66 0.001% * 1.5271% (0.50 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 31.28 +/- 1.39 0.001% * 1.5271% (0.50 0.02 0.02) = 0.000% HG2 PRO 23 - HD21 ASN 12 26.16 +/- 0.51 0.004% * 0.3407% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 4.39, residual support = 151.0: HA ASN 12 - HD21 ASN 12 5.15 +/- 0.26 99.675% * 99.0156% (0.21 4.39 151.01) = 99.997% kept HA GLN 49 - HD21 ASN 12 13.44 +/- 0.42 0.325% * 0.9844% (0.45 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 1.32, residual support = 2.51: QD PHE 91 - HD21 ASN 12 4.09 +/- 0.85 100.000% * 97.5933% (0.38 1.32 2.51) = 100.000% kept HD1 TRP 117 - HD21 ASN 12 58.97 +/- 7.41 0.000% * 1.8684% (0.49 0.02 0.02) = 0.000% HH2 TRP 117 - HD21 ASN 12 61.15 +/- 7.77 0.000% * 0.5383% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 3.38, residual support = 12.0: HD22 ASN 88 - HD21 ASN 12 2.67 +/- 0.27 99.995% * 99.1457% (0.42 3.38 11.98) = 100.000% kept HN GLY 59 - HD21 ASN 12 16.69 +/- 0.61 0.002% * 0.5363% (0.38 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 12 17.69 +/- 0.44 0.001% * 0.1951% (0.14 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 17.97 +/- 0.38 0.001% * 0.1229% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 2.91, residual support = 11.2: HN ASP- 83 - HD21 ASN 12 4.25 +/- 0.46 56.326% * 62.7390% (0.31 4.12 15.78) = 70.680% kept HN ASN 88 - HD21 ASN 12 4.57 +/- 0.75 42.136% * 34.7732% (0.46 1.50 11.98) = 29.305% HN THR 11 - HD21 ASN 12 7.87 +/- 0.37 1.483% * 0.4978% (0.50 0.02 24.58) = 0.015% HN GLU- 101 - HD21 ASN 12 18.01 +/- 3.85 0.027% * 0.3046% (0.31 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 12 22.47 +/- 5.84 0.009% * 0.2844% (0.29 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 24.53 +/- 6.15 0.006% * 0.4636% (0.46 0.02 0.02) = 0.000% HN GLN 56 - HD21 ASN 12 17.57 +/- 0.77 0.012% * 0.0880% (0.09 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 30.83 +/- 0.50 0.000% * 0.4195% (0.42 0.02 0.02) = 0.000% HN VAL 4 - HD21 ASN 12 28.62 +/- 0.47 0.001% * 0.1252% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 43.29 +/- 6.60 0.000% * 0.3046% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.202, support = 1.38, residual support = 2.44: HB3 ASP- 90 - HD21 ASN 12 4.18 +/- 0.87 85.151% * 29.0081% (0.29 1.95 3.44) = 70.924% kept HB3 ASP- 83 - HD21 ASN 12 6.32 +/- 0.68 14.349% * 70.5667% (0.46 2.91 15.78) = 29.074% QB ASP- 15 - HD21 ASN 12 10.23 +/- 0.60 0.489% * 0.1170% (0.11 0.02 0.02) = 0.002% HB3 ASP- 54 - HD21 ASN 12 20.26 +/- 0.93 0.007% * 0.2161% (0.21 0.02 0.02) = 0.000% HG3 MET 26 - HD21 ASN 12 22.90 +/- 0.69 0.004% * 0.0921% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.285, support = 0.0135, residual support = 0.0135: QD TYR 107 - HD21 ASN 12 26.88 +/- 5.95 38.524% * 77.0102% (0.42 0.02 0.02) = 67.733% kept HD22 ASN 29 - HD21 ASN 12 23.67 +/- 1.13 61.476% * 22.9898% (0.13 0.02 0.02) = 32.267% Distance limit 5.50 A violated in 20 structures by 21.38 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.179, support = 0.0135, residual support = 0.0135: HN SER 45 - HD21 ASN 12 11.53 +/- 0.38 64.978% * 31.9717% (0.27 0.02 0.02) = 67.633% kept HN LEU 37 - HD21 ASN 12 15.16 +/- 0.67 12.702% * 54.4991% (0.45 0.02 0.02) = 22.536% HN GLU- 36 - HD21 ASN 12 13.80 +/- 0.63 22.320% * 13.5292% (0.11 0.02 0.02) = 9.831% Distance limit 5.50 A violated in 20 structures by 6.03 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.295, support = 0.0146, residual support = 0.0146: QA GLY 86 - HD21 ASN 12 6.56 +/- 0.66 40.426% * 17.9610% (0.40 0.02 0.02) = 73.171% kept QA GLY 87 - HD21 ASN 12 6.07 +/- 0.47 57.983% * 4.4390% (0.10 0.02 0.02) = 25.937% HA GLU- 36 - HD21 ASN 12 11.66 +/- 0.66 1.115% * 4.9938% (0.11 0.02 0.02) = 0.561% HA VAL 38 - HD21 ASN 12 14.34 +/- 0.72 0.317% * 5.5931% (0.13 0.02 0.02) = 0.178% HA LYS+ 33 - HD21 ASN 12 17.05 +/- 0.70 0.111% * 4.4390% (0.10 0.02 0.02) = 0.049% HA2 GLY 76 - HD21 ASN 12 22.88 +/- 0.40 0.019% * 22.3808% (0.50 0.02 0.02) = 0.042% HD3 PRO 23 - HD21 ASN 12 23.50 +/- 0.58 0.016% * 22.2321% (0.50 0.02 0.02) = 0.036% HB3 SER 27 - HD21 ASN 12 24.10 +/- 0.57 0.014% * 17.9610% (0.40 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 19 structures by 1.06 A, eliminated. Peak unassigned. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 4.44, residual support = 151.0: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 100.000% * 99.1967% (0.23 4.44 151.01) = 100.000% kept HN TRP 117 - HD22 ASN 12 58.61 +/- 7.01 0.000% * 0.8033% (0.41 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.433, support = 3.34, residual support = 15.7: T HN ASP- 83 - HD22 ASN 12 4.54 +/- 0.24 68.176% * 95.9859% (0.43 3.34 15.78) = 99.761% kept HN ASN 88 - HD22 ASN 12 5.51 +/- 0.79 26.972% * 0.5193% (0.39 0.02 11.98) = 0.214% HN THR 11 - HD22 ASN 12 7.25 +/- 0.67 4.543% * 0.3512% (0.27 0.02 24.58) = 0.024% T HN VAL 39 - HD22 ASN 12 11.85 +/- 0.64 0.223% * 0.2173% (0.16 0.02 0.02) = 0.001% HN GLU- 101 - HD22 ASN 12 18.88 +/- 3.67 0.024% * 0.5739% (0.43 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 12 16.26 +/- 0.91 0.034% * 0.3512% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 25.29 +/- 6.01 0.009% * 0.5193% (0.39 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 21.15 +/- 0.89 0.007% * 0.2596% (0.20 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 23.30 +/- 5.64 0.011% * 0.0893% (0.07 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 29.81 +/- 0.81 0.001% * 0.5588% (0.42 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 44.01 +/- 6.66 0.000% * 0.5739% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 4.07, residual support = 151.0: O HB3 ASN 12 - HD22 ASN 12 2.48 +/- 0.53 100.000% *100.0000% (0.27 4.07 151.01) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1534 (0.68, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.196, support = 6.41, residual support = 53.2: QG1 VAL 82 - HD22 ASN 12 2.24 +/- 0.51 99.966% * 99.4292% (0.20 6.41 53.22) = 100.000% kept QD1 ILE 48 - HD22 ASN 12 9.12 +/- 0.69 0.031% * 0.1925% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HD22 ASN 12 16.03 +/- 0.75 0.001% * 0.2846% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HD22 ASN 12 15.99 +/- 0.86 0.001% * 0.0937% (0.06 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.129, support = 0.0173, residual support = 0.0173: HN ASP- 44 - HD22 ASN 12 13.85 +/- 0.39 92.286% * 13.1516% (0.15 0.02 0.02) = 86.501% kept T HN ALA 65 - HD22 ASN 12 22.94 +/- 0.80 4.501% * 18.7670% (0.21 0.02 0.02) = 6.020% HN ALA 24 - HD22 ASN 12 25.65 +/- 0.86 2.308% * 30.8728% (0.35 0.02 0.02) = 5.079% HN LYS+ 109 - HD22 ASN 12 34.85 +/- 6.83 0.905% * 37.2087% (0.42 0.02 0.02) = 2.401% Distance limit 3.91 A violated in 20 structures by 9.94 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 13 chemical-shift based assignments, quality = 0.355, support = 0.0194, residual support = 2.19: QG GLU- 89 - HD22 ASN 12 5.45 +/- 0.38 93.090% * 9.5526% (0.37 0.02 2.25) = 97.148% kept HG2 GLN 49 - HD22 ASN 12 9.39 +/- 1.35 5.343% * 3.1798% (0.12 0.02 0.02) = 1.856% HG3 GLU- 36 - HD22 ASN 12 14.63 +/- 0.54 0.273% * 10.2566% (0.39 0.02 0.02) = 0.306% QG GLU- 98 - HD22 ASN 12 15.25 +/- 2.63 0.429% * 6.0170% (0.23 0.02 0.02) = 0.282% HB2 GLU- 36 - HD22 ASN 12 13.24 +/- 0.96 0.545% * 2.2633% (0.09 0.02 0.02) = 0.135% QG GLU- 101 - HD22 ASN 12 18.30 +/- 4.01 0.157% * 6.9366% (0.27 0.02 0.02) = 0.119% HG3 GLU- 19 - HD22 ASN 12 19.49 +/- 1.04 0.051% * 8.3046% (0.32 0.02 0.02) = 0.046% HG LEU 68 - HD22 ASN 12 20.42 +/- 1.68 0.042% * 9.5526% (0.37 0.02 0.02) = 0.044% HB2 LEU 68 - HD22 ASN 12 20.96 +/- 1.26 0.033% * 8.3046% (0.32 0.02 0.02) = 0.030% HB2 MET 26 - HD22 ASN 12 22.93 +/- 0.72 0.018% * 9.5526% (0.37 0.02 0.02) = 0.019% HG2 PRO 23 - HD22 ASN 12 25.39 +/- 0.88 0.010% * 5.5667% (0.21 0.02 0.02) = 0.006% HG2 GLU- 3 - HD22 ASN 12 30.29 +/- 1.67 0.004% * 10.2566% (0.39 0.02 0.02) = 0.004% HG3 GLU- 3 - HD22 ASN 12 30.07 +/- 0.97 0.004% * 10.2566% (0.39 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 8 structures by 0.08 A, eliminated. Peak unassigned. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 1.5, residual support = 12.0: HD22 ASN 88 - HD22 ASN 12 3.21 +/- 0.77 99.961% * 97.8679% (0.43 1.50 11.98) = 100.000% kept QD TYR 22 - HD22 ASN 12 16.94 +/- 0.79 0.011% * 0.9671% (0.32 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 16.81 +/- 0.66 0.011% * 0.7540% (0.25 0.02 0.02) = 0.000% HN GLY 59 - HD22 ASN 12 15.34 +/- 0.71 0.017% * 0.4110% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 2.98, residual support = 15.8: HB3 ASP- 83 - HD22 ASN 12 6.83 +/- 0.56 99.899% * 99.3954% (0.35 2.98 15.78) = 99.999% kept HG3 MET 26 - HD22 ASN 12 22.10 +/- 1.04 0.101% * 0.6046% (0.32 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.304, support = 0.0147, residual support = 0.0147: HA LEU 35 - HD22 ASN 12 13.14 +/- 0.64 71.727% * 21.8957% (0.41 0.02 0.02) = 73.327% kept HB THR 62 - HD22 ASN 12 16.08 +/- 0.90 21.980% * 23.0952% (0.44 0.02 0.02) = 23.701% HA LEU 71 - HD22 ASN 12 21.97 +/- 0.91 3.294% * 9.5158% (0.18 0.02 0.02) = 1.464% HB2 SER 27 - HD22 ASN 12 23.03 +/- 0.88 2.482% * 9.5158% (0.18 0.02 0.02) = 1.103% HA LYS+ 109 - HD22 ASN 12 36.17 +/- 6.88 0.402% * 15.8995% (0.30 0.02 0.02) = 0.298% HA THR 111 - HD22 ASN 12 42.08 +/- 6.66 0.115% * 20.0780% (0.38 0.02 0.02) = 0.108% Distance limit 5.50 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 1.19, residual support = 2.51: QD PHE 91 - HD22 ASN 12 3.58 +/- 0.85 100.000% * 96.9911% (0.28 1.19 2.51) = 100.000% kept HD1 TRP 117 - HD22 ASN 12 59.76 +/- 7.36 0.000% * 2.5109% (0.44 0.02 0.02) = 0.000% HH2 TRP 117 - HD22 ASN 12 61.95 +/- 7.86 0.000% * 0.4980% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.07, residual support = 150.9: O HB2 ASN 12 - HD22 ASN 12 3.19 +/- 0.51 87.939% * 98.6718% (0.44 4.07 151.01) = 99.938% kept HB2 PHE 91 - HD22 ASN 12 5.18 +/- 1.01 11.462% * 0.4483% (0.40 0.02 2.51) = 0.059% HD2 ARG+ 47 - HD22 ASN 12 8.29 +/- 0.92 0.597% * 0.4355% (0.39 0.02 0.02) = 0.003% HE2 LYS+ 34 - HD22 ASN 12 20.52 +/- 0.78 0.002% * 0.2945% (0.27 0.02 0.02) = 0.000% HB2 TYR 107 - HD22 ASN 12 29.88 +/- 6.50 0.001% * 0.1499% (0.14 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.0788, support = 7.86, residual support = 42.7: O HA ARG+ 47 - HN ILE 48 2.23 +/- 0.01 97.935% * 86.2499% (0.08 7.86 42.74) = 99.981% kept HA MET 18 - HN ILE 9 4.44 +/- 0.13 1.614% * 0.4860% (0.17 0.02 30.06) = 0.009% HA PRO 17 - HN ILE 9 5.84 +/- 0.31 0.331% * 2.3182% (0.83 0.02 0.02) = 0.009% HA ASP- 15 - HN ILE 9 10.67 +/- 1.10 0.010% * 1.9064% (0.68 0.02 0.02) = 0.000% HA LEU 61 - HN ILE 48 7.15 +/- 0.33 0.095% * 0.1972% (0.07 0.02 13.25) = 0.000% HA ARG+ 47 - HN ILE 9 14.11 +/- 0.23 0.002% * 2.7692% (0.99 0.02 0.02) = 0.000% HA LEU 61 - HN ILE 9 16.17 +/- 0.48 0.001% * 2.4890% (0.89 0.02 0.02) = 0.000% HA SER 67 - HN ILE 9 17.97 +/- 0.42 0.000% * 2.4890% (0.89 0.02 0.02) = 0.000% HA THR 42 - HN ILE 9 15.86 +/- 0.67 0.001% * 0.4860% (0.17 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 10.50 +/- 0.31 0.009% * 0.0385% (0.01 0.02 0.02) = 0.000% HA SER 67 - HN ILE 48 15.12 +/- 0.48 0.001% * 0.1972% (0.07 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 17.03 +/- 0.68 0.001% * 0.1837% (0.07 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 17.24 +/- 1.36 0.001% * 0.1511% (0.05 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 17.04 +/- 0.26 0.000% * 0.0385% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 4.16, residual support = 40.9: QD TYR 22 - HN LEU 7 3.63 +/- 0.16 98.773% * 98.5469% (0.59 4.16 40.90) = 99.996% kept QD TYR 77 - HN LEU 7 7.60 +/- 0.11 1.206% * 0.3504% (0.43 0.02 15.71) = 0.004% HN GLY 59 - HN LEU 7 15.37 +/- 0.24 0.018% * 0.3213% (0.40 0.02 0.02) = 0.000% HD22 ASN 88 - HN LEU 7 20.59 +/- 0.63 0.003% * 0.7815% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 5.39, residual support = 40.9: HN TYR 22 - HN LEU 7 3.88 +/- 0.28 99.767% * 99.3641% (0.55 5.39 40.90) = 100.000% kept HN LEU 68 - HN LEU 7 10.99 +/- 0.32 0.203% * 0.1812% (0.27 0.02 0.02) = 0.000% HN ASN 12 - HN LEU 7 16.48 +/- 0.17 0.018% * 0.2922% (0.43 0.02 0.02) = 0.000% HN GLU- 60 - HN LEU 7 17.81 +/- 0.31 0.012% * 0.1625% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.933, support = 5.01, residual support = 32.4: HN ASP- 6 - HN LEU 7 4.24 +/- 0.03 73.241% * 99.2149% (0.93 5.01 32.44) = 99.861% kept HN GLY 76 - HN LEU 7 5.04 +/- 0.19 26.384% * 0.3786% (0.89 0.02 16.39) = 0.137% HN HIS 80 - HN LEU 7 10.23 +/- 0.18 0.375% * 0.4065% (0.96 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 5.15, residual support = 53.9: T HN TYR 5 - HN ASP- 6 4.47 +/- 0.02 99.807% * 99.3940% (0.44 5.15 53.90) = 99.999% kept HN MET 18 - HN ASP- 6 12.69 +/- 0.36 0.193% * 0.6060% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 4.6, residual support = 29.3: T HN VAL 4 - HN TYR 5 4.22 +/- 0.05 91.347% * 93.9670% (0.38 4.61 29.33) = 99.925% kept HN GLU- 3 - HN TYR 5 6.26 +/- 0.16 8.588% * 0.7469% (0.69 0.02 0.02) = 0.075% T HN THR 11 - HN TYR 5 19.17 +/- 0.08 0.010% * 1.0777% (0.99 0.02 0.02) = 0.000% HN LEU 50 - HN TYR 5 14.83 +/- 0.25 0.049% * 0.2152% (0.20 0.02 0.02) = 0.000% HN ASP- 83 - HN TYR 5 22.68 +/- 0.19 0.004% * 0.4875% (0.45 0.02 0.02) = 0.000% HN ASN 88 - HN TYR 5 28.38 +/- 0.65 0.001% * 0.8707% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN TYR 5 38.24 +/- 5.61 0.000% * 0.8707% (0.80 0.02 0.02) = 0.000% HN GLU- 101 - HN TYR 5 33.86 +/- 3.95 0.000% * 0.4875% (0.45 0.02 0.02) = 0.000% HN ASP- 104 - HN TYR 5 37.04 +/- 4.67 0.000% * 0.7895% (0.73 0.02 0.02) = 0.000% HN ASP- 112 - HN TYR 5 56.34 +/- 7.44 0.000% * 0.4875% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 4.97, residual support = 4.97: HN GLY 25 - HN TYR 5 5.40 +/- 0.20 99.992% * 95.0205% (0.31 4.97 4.97) = 100.000% kept HN TYR 100 - HN TYR 5 32.93 +/- 4.05 0.003% * 0.8504% (0.69 0.02 0.02) = 0.000% HN TYR 107 - HN TYR 5 42.27 +/- 6.43 0.001% * 0.9913% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HN TYR 5 33.47 +/- 3.54 0.002% * 0.2756% (0.22 0.02 0.02) = 0.000% HN MET 96 - HN TYR 5 34.21 +/- 2.36 0.002% * 0.2168% (0.18 0.02 0.02) = 0.000% HN GLY 108 - HN TYR 5 44.99 +/- 6.52 0.000% * 0.2756% (0.22 0.02 0.02) = 0.000% HN SER 113 - HN TYR 5 59.58 +/- 7.40 0.000% * 1.1428% (0.92 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 5 68.92 +/- 7.62 0.000% * 1.2270% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 43.6: T HN ALA 24 - HN TYR 5 3.01 +/- 0.25 99.994% * 99.2249% (0.69 7.31 43.57) = 100.000% kept HN ALA 65 - HN TYR 5 15.73 +/- 0.31 0.006% * 0.3740% (0.95 0.02 0.02) = 0.000% HD21 ASN 12 - HN TYR 5 24.69 +/- 0.48 0.000% * 0.2238% (0.57 0.02 0.02) = 0.000% HN LYS+ 109 - HN TYR 5 47.12 +/- 6.96 0.000% * 0.1773% (0.45 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 5.3, residual support = 27.7: T HN ALA 24 - HN VAL 4 3.34 +/- 0.07 99.994% * 99.2075% (0.77 5.30 27.65) = 100.000% kept HN ALA 65 - HN VAL 4 17.23 +/- 0.31 0.005% * 0.2445% (0.50 0.02 0.02) = 0.000% HN ASP- 44 - HN VAL 4 26.14 +/- 0.42 0.000% * 0.1201% (0.25 0.02 0.02) = 0.000% T HN LYS+ 109 - HN VAL 4 50.49 +/- 7.38 0.000% * 0.4280% (0.88 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 3.54, residual support = 19.7: T HN THR 2 - HN GLU- 3 4.53 +/- 0.03 87.348% * 97.5615% (0.61 3.55 19.73) = 99.981% kept HN GLY 25 - HN GLU- 3 6.27 +/- 0.11 12.394% * 0.1214% (0.13 0.02 7.02) = 0.018% HN LEU 71 - HN GLU- 3 13.01 +/- 0.35 0.158% * 0.5665% (0.63 0.02 0.02) = 0.001% HN GLU- 8 - HN GLU- 3 15.87 +/- 0.15 0.047% * 0.2987% (0.33 0.02 0.02) = 0.000% HN ASP- 30 - HN GLU- 3 16.18 +/- 0.16 0.042% * 0.0947% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 3 20.25 +/- 0.56 0.011% * 0.2523% (0.28 0.02 0.02) = 0.000% T HN THR 106 - HN GLU- 3 45.37 +/- 6.19 0.000% * 0.6136% (0.68 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLU- 3 82.01 +/- 8.27 0.000% * 0.4914% (0.55 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.169, support = 0.0198, residual support = 0.0198: HA PRO 23 - HN GLU- 3 5.83 +/- 0.23 99.601% * 5.4608% (0.17 0.02 0.02) = 99.164% kept HA LYS+ 20 - HN GLU- 3 14.91 +/- 0.29 0.359% * 10.6598% (0.33 0.02 0.02) = 0.697% HB THR 10 - HN GLU- 3 23.43 +/- 0.18 0.024% * 21.7061% (0.68 0.02 0.02) = 0.096% HA THR 41 - HN GLU- 3 29.68 +/- 1.12 0.006% * 17.5361% (0.55 0.02 0.02) = 0.019% HA SER 45 - HN GLU- 3 30.38 +/- 0.28 0.005% * 11.5220% (0.36 0.02 0.02) = 0.011% HA PHE 91 - HN GLU- 3 34.00 +/- 1.13 0.003% * 12.3987% (0.39 0.02 0.02) = 0.006% HA TYR 100 - HN GLU- 3 39.03 +/- 4.40 0.002% * 20.7164% (0.65 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 18 structures by 0.33 A, eliminated. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 1.08, residual support = 4.17: HD22 ASN 88 - HN ASP- 83 3.88 +/- 0.61 99.927% * 97.4873% (0.79 1.08 4.17) = 99.999% kept HN GLY 59 - HN ASP- 83 16.81 +/- 0.39 0.023% * 1.3801% (0.61 0.02 0.02) = 0.000% QD TYR 22 - HN ASP- 83 15.51 +/- 0.25 0.034% * 0.6853% (0.30 0.02 0.02) = 0.000% QD TYR 77 - HN ASP- 83 17.62 +/- 0.16 0.016% * 0.4473% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 5.64, residual support = 12.9: HN ALA 81 - HN THR 11 5.11 +/- 0.22 99.991% * 99.6297% (0.94 5.64 12.87) = 100.000% kept HN SER 67 - HN THR 11 24.36 +/- 0.44 0.009% * 0.3703% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 0.02, residual support = 0.575: HN MET 18 - HN THR 11 6.46 +/- 0.28 99.851% * 61.0903% (0.76 0.02 0.58) = 99.905% kept T HN TYR 5 - HN THR 11 19.17 +/- 0.08 0.149% * 38.9097% (0.48 0.02 0.02) = 0.095% Distance limit 5.50 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 6.34, residual support = 151.0: T HD21 ASN 12 - HN ASN 12 3.57 +/- 0.41 100.000% * 99.6535% (0.65 6.34 151.01) = 100.000% kept HN TRP 117 - HN ASN 12 59.52 +/- 7.05 0.000% * 0.3465% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 3.4, residual support = 13.0: HN ASP- 83 - HD21 ASN 12 4.25 +/- 0.46 56.264% * 76.3367% (0.59 4.12 15.78) = 82.635% kept HN ASN 88 - HD21 ASN 12 4.57 +/- 0.75 42.094% * 21.4348% (0.46 1.50 11.98) = 17.360% HN THR 11 - HD21 ASN 12 7.87 +/- 0.37 1.481% * 0.1677% (0.27 0.02 24.58) = 0.005% HN VAL 39 - HD21 ASN 12 11.89 +/- 0.69 0.114% * 0.1968% (0.31 0.02 0.02) = 0.000% HN GLU- 101 - HD21 ASN 12 18.01 +/- 3.85 0.027% * 0.3707% (0.59 0.02 0.02) = 0.000% HN GLN 56 - HD21 ASN 12 17.57 +/- 0.77 0.012% * 0.2858% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - HD21 ASN 12 24.53 +/- 6.15 0.006% * 0.2858% (0.46 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 12 22.10 +/- 0.62 0.003% * 0.2268% (0.36 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 12 30.83 +/- 0.50 0.000% * 0.3244% (0.52 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 43.29 +/- 6.60 0.000% * 0.3707% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.432, support = 3.34, residual support = 15.8: T HN ASP- 83 - HD22 ASN 12 4.54 +/- 0.24 68.174% * 95.6818% (0.43 3.34 15.78) = 99.849% kept HN ASN 88 - HD22 ASN 12 5.51 +/- 0.79 26.970% * 0.3334% (0.25 0.02 11.98) = 0.138% HN THR 11 - HD22 ASN 12 7.25 +/- 0.67 4.543% * 0.1525% (0.12 0.02 24.58) = 0.011% T HN VAL 39 - HD22 ASN 12 11.85 +/- 0.64 0.223% * 0.5485% (0.42 0.02 0.02) = 0.002% HN GLN 56 - HD22 ASN 12 16.26 +/- 0.91 0.034% * 0.6610% (0.50 0.02 0.02) = 0.000% HN GLU- 101 - HD22 ASN 12 18.88 +/- 3.67 0.024% * 0.5721% (0.43 0.02 0.02) = 0.000% T HN LEU 28 - HD22 ASN 12 21.15 +/- 0.89 0.007% * 0.5941% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 25.29 +/- 6.01 0.009% * 0.3334% (0.25 0.02 0.02) = 0.000% HN MET 102 - HD22 ASN 12 20.19 +/- 4.25 0.015% * 0.1356% (0.10 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 29.81 +/- 0.81 0.001% * 0.4154% (0.31 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 44.01 +/- 6.66 0.000% * 0.5721% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.293, support = 5.63, residual support = 151.0: HN ASN 12 - HD22 ASN 12 2.86 +/- 0.69 95.716% * 98.7293% (0.29 5.63 151.01) = 99.986% kept HN GLU- 89 - HD22 ASN 12 6.53 +/- 1.17 4.278% * 0.3015% (0.25 0.02 2.25) = 0.014% HN GLU- 60 - HD22 ASN 12 15.95 +/- 0.64 0.006% * 0.4959% (0.42 0.02 0.02) = 0.000% HN LEU 68 - HD22 ASN 12 22.78 +/- 0.94 0.001% * 0.4733% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 6.33, residual support = 150.8: T HN ASN 12 - HD21 ASN 12 3.57 +/- 0.41 83.740% * 97.7500% (0.18 6.34 151.01) = 99.850% kept HN GLU- 89 - HD21 ASN 12 5.60 +/- 1.07 16.073% * 0.7632% (0.46 0.02 2.25) = 0.150% HN ASP- 15 - HD21 ASN 12 9.99 +/- 0.34 0.178% * 0.1976% (0.12 0.02 0.02) = 0.000% HN GLU- 60 - HD21 ASN 12 17.18 +/- 0.61 0.007% * 0.5254% (0.31 0.02 0.02) = 0.000% HN LEU 68 - HD21 ASN 12 23.82 +/- 0.61 0.001% * 0.4861% (0.29 0.02 0.02) = 0.000% HN LYS+ 69 - HD21 ASN 12 25.51 +/- 0.60 0.001% * 0.2777% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 3.38, residual support = 12.0: HD22 ASN 88 - HD21 ASN 12 2.67 +/- 0.27 99.995% * 99.1823% (0.54 3.38 11.98) = 100.000% kept HN GLY 59 - HD21 ASN 12 16.69 +/- 0.61 0.002% * 0.4491% (0.41 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 12 17.69 +/- 0.44 0.001% * 0.2230% (0.20 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 12 17.97 +/- 0.38 0.001% * 0.1456% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 1.5, residual support = 12.0: HD22 ASN 88 - HD22 ASN 12 3.21 +/- 0.77 99.961% * 98.1739% (0.46 1.50 11.98) = 100.000% kept HN GLY 59 - HD22 ASN 12 15.34 +/- 0.71 0.017% * 1.0030% (0.36 0.02 0.02) = 0.000% QD TYR 22 - HD22 ASN 12 16.94 +/- 0.79 0.011% * 0.4981% (0.18 0.02 0.02) = 0.000% QD TYR 77 - HD22 ASN 12 16.81 +/- 0.66 0.011% * 0.3251% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 4.39, residual support = 151.0: HA ASN 12 - HD21 ASN 12 5.15 +/- 0.26 99.675% * 97.7490% (0.12 4.39 151.01) = 99.992% kept HA GLN 49 - HD21 ASN 12 13.44 +/- 0.42 0.325% * 2.2510% (0.60 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 2.88, residual support = 32.6: HA THR 11 - HN THR 10 4.93 +/- 0.05 99.193% * 98.8699% (0.48 2.88 32.64) = 99.991% kept HA MET 46 - HN THR 10 11.00 +/- 0.16 0.807% * 1.1301% (0.78 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 4.81, residual support = 45.2: T HN GLU- 19 - HN MET 18 4.38 +/- 0.06 99.997% * 99.0524% (0.37 4.81 45.24) = 100.000% kept HN GLU- 94 - HN MET 18 25.17 +/- 1.10 0.003% * 0.9476% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.03, 7.63, 118.84 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 92 - HN PHE 16 18.75 +/- 1.00 11.439% * 27.0084% (0.38 0.02 0.02) = 30.313% HN PHE 91 - HN PHE 16 14.55 +/- 1.12 53.209% * 5.4529% (0.08 0.02 0.02) = 28.469% HN ASP- 44 - HN PHE 16 20.78 +/- 0.58 6.312% * 35.0280% (0.49 0.02 0.02) = 21.694% HN LEU 35 - HN PHE 16 16.43 +/- 0.58 25.843% * 6.9939% (0.10 0.02 0.02) = 17.735% HN ALA 24 - HN PHE 16 24.05 +/- 0.62 2.625% * 4.7829% (0.07 0.02 0.02) = 1.232% HN LYS+ 109 - HN PHE 16 36.11 +/- 7.45 0.533% * 9.8261% (0.14 0.02 0.02) = 0.514% HN VAL 114 - HN PHE 16 51.65 +/- 7.36 0.040% * 10.9078% (0.15 0.02 0.02) = 0.042% Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.63, residual support = 137.6: QE PHE 16 - HN PHE 16 4.18 +/- 0.48 99.440% * 98.8812% (0.22 4.63 137.56) = 99.998% kept HD22 ASN 12 - HN PHE 16 10.73 +/- 0.78 0.558% * 0.3913% (0.20 0.02 0.02) = 0.002% HN LYS+ 66 - HN PHE 16 27.84 +/- 0.61 0.001% * 0.7274% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 3.28, residual support = 5.03: HA THR 11 - HN THR 14 4.65 +/- 0.34 99.655% * 99.0749% (0.51 3.28 5.03) = 99.997% kept HA MET 46 - HN THR 14 11.97 +/- 0.76 0.345% * 0.9251% (0.78 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.523, support = 5.94, residual support = 88.5: HD22 ASN 29 - HN ASN 29 3.26 +/- 0.57 99.977% * 99.4681% (0.52 5.94 88.47) = 100.000% kept QD TYR 100 - HN ASN 29 22.88 +/- 6.26 0.023% * 0.5319% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 9.21, residual support = 79.6: T HN LYS+ 20 - HN GLU- 19 4.50 +/- 0.02 99.943% * 99.8124% (0.97 9.21 79.57) = 100.000% kept HN LYS+ 32 - HN GLU- 19 15.64 +/- 0.17 0.057% * 0.1876% (0.84 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.81, residual support = 45.2: T HN MET 18 - HN GLU- 19 4.38 +/- 0.06 99.868% * 99.0803% (0.61 4.81 45.24) = 99.999% kept HN TYR 5 - HN GLU- 19 13.47 +/- 0.26 0.120% * 0.5891% (0.87 0.02 0.02) = 0.001% HN THR 62 - HN GLU- 19 19.70 +/- 0.47 0.012% * 0.3306% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 9.21, residual support = 79.6: T HN GLU- 19 - HN LYS+ 20 4.50 +/- 0.02 99.917% * 99.7364% (0.92 9.21 79.57) = 100.000% kept HN LEU 57 - HN LYS+ 20 18.21 +/- 0.53 0.023% * 0.0941% (0.40 0.02 0.02) = 0.000% HN LEU 61 - HN LYS+ 20 16.66 +/- 0.40 0.039% * 0.0401% (0.17 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 20 20.02 +/- 1.91 0.018% * 0.0353% (0.15 0.02 0.02) = 0.000% HN GLU- 94 - HN LYS+ 20 28.11 +/- 1.16 0.002% * 0.0941% (0.40 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 0.0107, residual support = 0.0107: HN LEU 68 - HN LYS+ 20 14.26 +/- 0.31 56.623% * 31.8901% (0.78 0.02 0.02) = 53.329% kept HN ASN 12 - HN LYS+ 20 15.39 +/- 0.24 35.929% * 37.6737% (0.92 0.02 0.02) = 39.976% HN GLU- 60 - HN LYS+ 20 20.02 +/- 0.43 7.449% * 30.4361% (0.74 0.02 0.02) = 6.695% Distance limit 5.50 A violated in 20 structures by 8.76 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 4.78, residual support = 47.1: QE TYR 22 - HN LYS+ 20 5.38 +/- 0.15 100.000% *100.0000% (0.94 4.78 47.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 4.89, residual support = 101.0: HA LYS+ 21 - HN LYS+ 20 4.47 +/- 0.04 98.470% * 99.7669% (0.96 4.89 101.03) = 99.996% kept HA TYR 5 - HN LYS+ 20 8.98 +/- 0.27 1.530% * 0.2331% (0.55 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 7.19, residual support = 77.8: QD TYR 22 - HN LYS+ 21 4.71 +/- 0.13 99.613% * 99.3316% (0.58 7.19 77.83) = 99.999% kept QD TYR 77 - HN LYS+ 21 12.07 +/- 0.14 0.358% * 0.2192% (0.46 0.02 0.02) = 0.001% HD22 ASN 88 - HN LYS+ 21 21.86 +/- 0.70 0.010% * 0.3488% (0.73 0.02 0.02) = 0.000% HN GLY 59 - HN LYS+ 21 19.80 +/- 0.31 0.018% * 0.1005% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.81, residual support = 77.8: QE TYR 22 - HN LYS+ 21 4.74 +/- 0.18 100.000% *100.0000% (0.73 9.81 77.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.15, residual support = 178.2: QE TYR 22 - HN TYR 22 5.37 +/- 0.07 100.000% *100.0000% (0.55 7.15 178.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 4.26, residual support = 43.6: QD TYR 5 - HN ALA 24 4.13 +/- 0.18 99.968% * 99.7256% (0.44 4.26 43.57) = 100.000% kept QD PHE 51 - HN ALA 24 15.85 +/- 0.35 0.032% * 0.2744% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 8.6, residual support = 77.8: T HN LYS+ 21 - HN TYR 22 4.40 +/- 0.04 100.000% *100.0000% (0.47 8.60 77.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 5.3, residual support = 27.7: T HN VAL 4 - HN ALA 24 3.34 +/- 0.07 99.991% * 98.6887% (0.44 5.30 27.65) = 100.000% kept T HN LEU 50 - HN ALA 24 15.81 +/- 0.24 0.009% * 0.4612% (0.54 0.02 0.02) = 0.000% HN GLU- 98 - HN ALA 24 34.61 +/- 3.69 0.000% * 0.3540% (0.42 0.02 0.02) = 0.000% HN ASP- 104 - HN ALA 24 38.52 +/- 5.26 0.000% * 0.2004% (0.24 0.02 0.02) = 0.000% T HN ARG+ 110 - HN ALA 24 51.66 +/- 7.81 0.000% * 0.2957% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.761, support = 6.0, residual support = 25.3: HN ALA 65 - HD22 ASN 29 4.99 +/- 0.22 99.794% * 99.2079% (0.76 6.00 25.34) = 99.999% kept HN ALA 24 - HD22 ASN 29 14.41 +/- 1.30 0.190% * 0.3813% (0.88 0.02 0.02) = 0.001% HN LYS+ 109 - HD22 ASN 29 44.57 +/-11.21 0.006% * 0.3520% (0.81 0.02 0.02) = 0.000% T HD21 ASN 12 - HD22 ASN 29 23.67 +/- 1.13 0.010% * 0.0588% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 6.0, residual support = 25.3: HN ALA 65 - HD21 ASN 29 4.73 +/- 0.22 99.876% * 99.2084% (0.77 6.00 25.34) = 100.000% kept HN ALA 24 - HD21 ASN 29 14.78 +/- 0.32 0.110% * 0.3811% (0.88 0.02 0.02) = 0.000% HN LYS+ 109 - HD21 ASN 29 43.96 +/-11.19 0.006% * 0.3518% (0.81 0.02 0.02) = 0.000% HD21 ASN 12 - HD21 ASN 29 22.83 +/- 0.58 0.008% * 0.0588% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.865, support = 5.4, residual support = 102.9: HN GLY 64 - HD21 ASN 29 4.69 +/- 0.26 88.819% * 97.6460% (0.87 5.40 102.98) = 99.954% kept HN LEU 31 - HD21 ASN 29 6.66 +/- 0.29 11.134% * 0.3561% (0.85 0.02 9.30) = 0.046% HN LYS+ 99 - HD21 ASN 29 26.02 +/- 5.54 0.018% * 0.3309% (0.79 0.02 0.02) = 0.000% HN GLY 86 - HD21 ASN 29 22.00 +/- 0.68 0.009% * 0.3616% (0.87 0.02 0.02) = 0.000% HN GLY 87 - HD21 ASN 29 23.62 +/- 0.60 0.006% * 0.3657% (0.87 0.02 0.02) = 0.000% HN MET 96 - HD21 ASN 29 25.68 +/- 3.37 0.005% * 0.3490% (0.84 0.02 0.02) = 0.000% HN GLY 108 - HD21 ASN 29 41.85 +/-10.50 0.003% * 0.3309% (0.79 0.02 0.02) = 0.000% HN TYR 107 - HD21 ASN 29 38.99 +/-10.52 0.007% * 0.1139% (0.27 0.02 0.02) = 0.000% HN SER 113 - HD21 ASN 29 56.07 +/-11.21 0.000% * 0.0730% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 61.81 +/-11.19 0.000% * 0.0730% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 5.98, residual support = 13.3: T HN LYS+ 32 - HN ASP- 30 4.01 +/- 0.06 99.969% * 99.6701% (0.99 5.98 13.25) = 100.000% kept HN LYS+ 20 - HN ASP- 30 15.41 +/- 0.24 0.031% * 0.3299% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 5.09, residual support = 9.3: HN ASN 29 - HN LEU 31 4.12 +/- 0.08 100.000% * 99.9472% (0.95 5.09 9.30) = 100.000% kept HN ASN 29 - HN ARG+ 115 61.48 +/-10.19 0.000% * 0.0528% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.245, support = 3.5, residual support = 7.76: T HN ASP- 30 - HN LYS+ 32 4.01 +/- 0.06 68.084% * 39.2872% (0.42 5.98 13.25) = 58.540% kept HN LEU 35 - HN LYS+ 32 4.55 +/- 0.09 31.700% * 59.7610% (0.88 4.31 35.32) = 41.460% HN ASP- 44 - HN LYS+ 32 10.63 +/- 0.45 0.202% * 0.1206% (0.38 0.02 0.02) = 0.001% HN PHE 91 - HN LYS+ 32 20.17 +/- 0.91 0.004% * 0.2630% (0.84 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 32 21.54 +/- 1.12 0.003% * 0.2242% (0.71 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 32 18.46 +/- 0.36 0.007% * 0.0514% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 32 56.37 +/- 8.36 0.000% * 0.2927% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 3.52, residual support = 9.84: T HN LEU 31 - HN LYS+ 33 3.84 +/- 0.14 99.524% * 95.2681% (0.69 3.52 9.84) = 99.997% kept HN GLY 64 - HN LYS+ 33 9.55 +/- 0.53 0.445% * 0.5669% (0.72 0.02 0.02) = 0.003% HN LYS+ 99 - HN LYS+ 33 22.18 +/- 4.20 0.009% * 0.7080% (0.90 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 33 17.61 +/- 0.55 0.011% * 0.5669% (0.72 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 33 19.57 +/- 0.54 0.006% * 0.5914% (0.75 0.02 0.02) = 0.000% HN MET 96 - HN LYS+ 33 23.09 +/- 2.46 0.003% * 0.7018% (0.89 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 33 34.80 +/- 7.75 0.001% * 0.4009% (0.51 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 33 37.75 +/- 7.83 0.001% * 0.7080% (0.90 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 33 52.35 +/- 8.57 0.000% * 0.2911% (0.37 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 33 61.53 +/- 8.59 0.000% * 0.1969% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.74, support = 4.7, residual support = 13.8: HN LYS+ 32 - HN LYS+ 34 3.99 +/- 0.07 99.850% * 99.5111% (0.74 4.70 13.84) = 99.999% kept HN LYS+ 20 - HN LYS+ 34 11.83 +/- 0.24 0.150% * 0.4889% (0.85 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.538, support = 0.0163, residual support = 0.0163: HN ASP- 44 - HN THR 41 6.83 +/- 0.28 80.076% * 18.0054% (0.66 0.02 0.02) = 81.296% kept HN LEU 35 - HN THR 41 8.76 +/- 0.36 18.078% * 17.0324% (0.63 0.02 0.02) = 17.361% HN PHE 91 - HN THR 41 14.94 +/- 0.69 0.813% * 15.0394% (0.55 0.02 0.02) = 0.689% HN LYS+ 92 - HN THR 41 17.23 +/- 0.75 0.335% * 24.3047% (0.89 0.02 0.02) = 0.459% HN ASP- 30 - HN THR 41 15.06 +/- 0.49 0.697% * 4.9070% (0.18 0.02 0.02) = 0.193% HN VAL 114 - HN THR 41 49.39 +/- 6.01 0.001% * 20.7111% (0.76 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 6.73, residual support = 19.2: HN VAL 84 - HN MET 46 4.74 +/- 0.25 69.363% * 99.2732% (0.65 6.74 19.27) = 99.853% kept HN THR 85 - HN MET 46 5.92 +/- 0.37 19.193% * 0.4395% (0.97 0.02 0.02) = 0.122% HN VAL 82 - HN MET 46 6.48 +/- 0.08 10.879% * 0.1554% (0.34 0.02 13.39) = 0.025% HN LEU 61 - HN MET 46 10.69 +/- 0.43 0.563% * 0.0616% (0.14 0.02 0.02) = 0.001% HN MET 1 - HN MET 46 33.15 +/- 1.03 0.001% * 0.0703% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.587, support = 4.47, residual support = 17.5: HN VAL 84 - HN SER 45 5.61 +/- 0.33 54.471% * 98.9137% (0.59 4.49 17.61) = 99.500% kept HN THR 85 - HN SER 45 5.94 +/- 0.30 39.006% * 0.6570% (0.88 0.02 0.98) = 0.473% HN VAL 82 - HN SER 45 8.11 +/- 0.19 6.089% * 0.2322% (0.31 0.02 0.02) = 0.026% HN LEU 61 - HN SER 45 12.70 +/- 0.46 0.433% * 0.0921% (0.12 0.02 0.02) = 0.001% HN MET 1 - HN SER 45 34.31 +/- 1.07 0.001% * 0.1050% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.21 A, kept and volume modified. Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.239, support = 0.0101, residual support = 0.0101: HN THR 85 - HN ASP- 44 8.52 +/- 0.30 36.423% * 31.8983% (0.47 0.02 0.02) = 50.558% kept HN VAL 84 - HN ASP- 44 8.20 +/- 0.30 45.517% * 15.6652% (0.23 0.02 0.02) = 31.028% HN VAL 82 - HN ASP- 44 9.85 +/- 0.14 15.322% * 25.3161% (0.38 0.02 0.02) = 16.879% HN LEU 61 - HN ASP- 44 13.25 +/- 0.55 2.727% * 12.8827% (0.19 0.02 0.02) = 1.529% HN MET 1 - HN ASP- 44 33.29 +/- 1.11 0.010% * 14.2376% (0.21 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 3.02 A, eliminated. Peak unassigned. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 6.17, residual support = 30.8: T HN GLN 49 - HN ILE 48 4.36 +/- 0.05 99.668% * 99.8294% (0.38 6.17 30.78) = 99.999% kept HN ASN 29 - HN ILE 48 11.33 +/- 0.44 0.332% * 0.1706% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 6.17, residual support = 30.8: T HN ILE 48 - HN GLN 49 4.36 +/- 0.05 99.303% * 99.9186% (0.93 6.17 30.78) = 99.999% kept HN ILE 9 - HN GLN 49 9.97 +/- 0.22 0.697% * 0.0814% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 1.18, residual support = 1.89: HN LEU 61 - HN GLN 49 5.28 +/- 0.25 66.118% * 38.9612% (0.82 2.07 3.32) = 56.958% kept HN VAL 82 - HN GLN 49 5.96 +/- 0.13 32.274% * 60.3059% (0.94 2.77 1.19) = 43.034% HN LEU 57 - HN GLN 49 10.25 +/- 0.37 1.276% * 0.2462% (0.53 0.02 50.42) = 0.007% HN THR 85 - HN GLN 49 12.81 +/- 0.23 0.328% * 0.0968% (0.21 0.02 0.02) = 0.001% HN MET 1 - HN GLN 49 26.94 +/- 1.17 0.004% * 0.3899% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.02 A, kept. Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 0.0121, residual support = 0.0121: HN THR 11 - HN GLN 49 9.78 +/- 0.17 41.500% * 15.2887% (0.93 0.02 0.02) = 60.279% kept HN ASP- 83 - HN GLN 49 10.31 +/- 0.14 30.346% * 9.3559% (0.57 0.02 0.02) = 26.973% HN GLN 56 - HN GLN 49 10.89 +/- 0.39 22.169% * 2.7014% (0.16 0.02 0.02) = 5.689% HN ASN 88 - HN GLN 49 14.38 +/- 0.48 4.168% * 14.2393% (0.87 0.02 0.02) = 5.639% HN GLU- 3 - HN GLN 49 21.03 +/- 0.30 0.423% * 12.8842% (0.79 0.02 0.02) = 0.518% HN VAL 4 - HN GLN 49 18.85 +/- 0.22 0.815% * 3.8463% (0.23 0.02 0.02) = 0.298% HN ASP- 105 - HN GLN 49 30.55 +/- 5.49 0.210% * 14.2393% (0.87 0.02 0.02) = 0.284% HN GLU- 101 - HN GLN 49 24.35 +/- 2.79 0.234% * 9.3559% (0.57 0.02 0.02) = 0.208% HN ASP- 104 - HN GLN 49 28.86 +/- 4.33 0.131% * 8.7331% (0.53 0.02 0.02) = 0.109% HN ASP- 112 - HN GLN 49 49.22 +/- 7.10 0.004% * 9.3559% (0.57 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.401, support = 4.31, residual support = 13.2: T HN LEU 61 - HN ILE 48 4.88 +/- 0.29 64.287% * 98.1648% (0.40 4.31 13.25) = 99.858% kept HN VAL 82 - HN ILE 48 5.39 +/- 0.07 35.511% * 0.2487% (0.22 0.02 2.96) = 0.140% HN LEU 57 - HN ILE 48 13.17 +/- 0.29 0.168% * 0.6270% (0.55 0.02 0.02) = 0.002% HN GLU- 19 - HN ILE 48 17.33 +/- 0.25 0.032% * 0.5307% (0.47 0.02 0.02) = 0.000% HN MET 1 - HN ILE 48 29.40 +/- 0.97 0.001% * 0.4288% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 7.52, residual support = 78.0: T HN HIS 80 - HN GLN 49 2.45 +/- 0.07 99.994% * 99.5115% (0.94 7.52 77.96) = 100.000% kept HN GLY 76 - HN GLN 49 13.59 +/- 0.22 0.003% * 0.2378% (0.84 0.02 0.02) = 0.000% HN ASP- 6 - HN GLN 49 14.11 +/- 0.20 0.003% * 0.2508% (0.89 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.66, residual support = 14.2: QD PHE 51 - HN ASP- 55 3.57 +/- 0.22 99.966% * 99.0117% (0.63 2.66 14.19) = 100.000% kept QD TYR 5 - HN ASP- 55 13.67 +/- 0.57 0.034% * 0.9883% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 1.92, residual support = 5.63: HN ASP- 54 - HN GLN 56 2.68 +/- 0.31 99.994% * 96.8547% (0.91 1.92 5.63) = 100.000% kept HN LEU 71 - HN GLN 56 16.03 +/- 0.52 0.003% * 0.6953% (0.63 0.02 0.02) = 0.000% HN PHE 91 - HN GLN 56 17.94 +/- 1.15 0.001% * 0.3453% (0.31 0.02 0.02) = 0.000% HN ASP- 30 - HN GLN 56 21.32 +/- 0.46 0.000% * 0.8106% (0.73 0.02 0.02) = 0.000% HN LEU 35 - HN GLN 56 19.03 +/- 0.49 0.001% * 0.2815% (0.25 0.02 0.02) = 0.000% T HN THR 2 - HN GLN 56 24.75 +/- 1.36 0.000% * 0.2254% (0.20 0.02 0.02) = 0.000% T HN THR 106 - HN GLN 56 38.86 +/- 6.24 0.000% * 0.4538% (0.41 0.02 0.02) = 0.000% HN VAL 114 - HN GLN 56 60.46 +/- 8.19 0.000% * 0.1773% (0.16 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLN 56 74.93 +/- 8.43 0.000% * 0.1562% (0.14 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.528, support = 0.0178, residual support = 0.0178: HN TYR 22 - HN GLN 56 17.52 +/- 0.43 87.643% * 53.3284% (0.59 0.02 0.02) = 89.016% kept HN GLU- 94 - HN GLN 56 24.82 +/- 2.06 12.357% * 46.6716% (0.52 0.02 0.02) = 10.984% Distance limit 5.50 A violated in 20 structures by 12.02 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 0.0105, residual support = 0.0105: HN LEU 61 - HN GLN 56 12.84 +/- 0.38 67.481% * 12.8827% (0.28 0.02 0.02) = 52.716% kept HN VAL 82 - HN GLN 56 15.32 +/- 0.50 23.426% * 25.3161% (0.56 0.02 0.02) = 35.963% HN THR 85 - HN GLN 56 21.82 +/- 0.52 2.799% * 31.8983% (0.70 0.02 0.02) = 5.414% HN VAL 84 - HN GLN 56 19.53 +/- 0.52 5.460% * 15.6652% (0.34 0.02 0.02) = 5.187% HN MET 1 - HN GLN 56 27.24 +/- 1.80 0.834% * 14.2376% (0.31 0.02 0.02) = 0.720% Distance limit 5.50 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 5.82, residual support = 210.9: HA GLN 56 - HE21 GLN 56 4.72 +/- 0.55 96.031% * 98.3877% (0.88 5.82 210.94) = 99.996% kept HA LYS+ 58 - HE21 GLN 56 8.63 +/- 0.79 3.667% * 0.0670% (0.17 0.02 0.02) = 0.003% HA1 GLY 59 - HE21 GLN 56 12.97 +/- 0.79 0.267% * 0.3376% (0.88 0.02 0.02) = 0.001% HA ASP- 70 - HE21 GLN 56 18.66 +/- 0.73 0.032% * 0.2189% (0.57 0.02 0.02) = 0.000% HB THR 42 - HE21 GLN 56 29.27 +/- 1.13 0.002% * 0.2826% (0.74 0.02 0.02) = 0.000% HA SER 103 - HE21 GLN 56 38.72 +/- 4.38 0.001% * 0.1915% (0.50 0.02 0.02) = 0.000% HA TYR 107 - HE21 GLN 56 44.87 +/- 7.85 0.000% * 0.1780% (0.46 0.02 0.02) = 0.000% HA ARG+ 110 - HE21 GLN 56 51.94 +/- 8.28 0.000% * 0.1044% (0.27 0.02 0.02) = 0.000% HA SER 113 - HE21 GLN 56 60.88 +/- 8.79 0.000% * 0.2324% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1610 (4.40, 6.87, 113.96 ppm): 9 chemical-shift based assignments, quality = 0.982, support = 0.0196, residual support = 207.2: HA GLN 56 - HE22 GLN 56 5.42 +/- 0.67 93.540% * 17.3440% (1.00 0.02 210.94) = 98.218% kept HA LYS+ 58 - HE22 GLN 56 8.84 +/- 0.90 5.902% * 3.4324% (0.20 0.02 0.02) = 1.226% HA1 GLY 59 - HE22 GLN 56 13.29 +/- 0.94 0.477% * 17.3055% (1.00 0.02 0.02) = 0.500% HA ASP- 70 - HE22 GLN 56 18.35 +/- 0.65 0.076% * 11.2199% (0.65 0.02 0.02) = 0.051% HB THR 42 - HE22 GLN 56 29.75 +/- 1.37 0.004% * 14.4869% (0.84 0.02 0.02) = 0.003% HA SER 103 - HE22 GLN 56 39.28 +/- 4.64 0.001% * 9.8194% (0.57 0.02 0.02) = 0.000% HA TYR 107 - HE22 GLN 56 45.37 +/- 7.90 0.001% * 9.1251% (0.53 0.02 0.02) = 0.000% HA ARG+ 110 - HE22 GLN 56 52.49 +/- 8.36 0.000% * 5.3532% (0.31 0.02 0.02) = 0.000% HA SER 113 - HE22 GLN 56 61.44 +/- 8.91 0.000% * 11.9137% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.19 A, eliminated. Peak unassigned. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.2, residual support = 164.5: T HN LYS+ 58 - HN LEU 57 4.52 +/- 0.04 99.793% * 99.9167% (0.89 8.20 164.45) = 100.000% kept HN THR 10 - HN LEU 57 12.73 +/- 0.48 0.207% * 0.0833% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 8.2, residual support = 164.4: T HN LEU 57 - HN LYS+ 58 4.52 +/- 0.04 95.176% * 99.3574% (0.92 8.20 164.45) = 99.991% kept HN LEU 61 - HN LYS+ 58 7.50 +/- 0.23 4.647% * 0.1759% (0.67 0.02 0.02) = 0.009% HN VAL 82 - HN LYS+ 58 13.20 +/- 0.30 0.155% * 0.0961% (0.37 0.02 0.02) = 0.000% HN GLU- 19 - HN LYS+ 58 18.68 +/- 0.31 0.019% * 0.2050% (0.78 0.02 0.02) = 0.000% HN MET 1 - HN LYS+ 58 26.53 +/- 1.45 0.002% * 0.1656% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 3.43, residual support = 26.3: T HN GLU- 60 - HN GLY 59 4.39 +/- 0.07 99.851% * 98.8418% (0.29 3.43 26.29) = 99.999% kept HN LEU 68 - HN GLY 59 14.39 +/- 0.49 0.082% * 0.5823% (0.30 0.02 0.02) = 0.000% HN ASN 12 - HN GLY 59 14.95 +/- 0.62 0.067% * 0.5759% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.0836, support = 3.05, residual support = 6.44: T HN LEU 50 - HN GLY 59 3.82 +/- 0.33 99.941% * 89.0309% (0.08 3.05 6.44) = 99.999% kept HN THR 11 - HN GLY 59 15.37 +/- 0.35 0.026% * 1.9835% (0.28 0.02 0.02) = 0.001% T HN ASP- 83 - HN GLY 59 16.81 +/- 0.39 0.015% * 0.7152% (0.10 0.02 0.02) = 0.000% T HN ASN 88 - HN GLY 59 19.08 +/- 0.67 0.007% * 1.4403% (0.21 0.02 0.02) = 0.000% HN VAL 4 - HN GLY 59 19.97 +/- 0.41 0.005% * 1.0206% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 59 22.01 +/- 0.48 0.003% * 1.1871% (0.17 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 59 35.80 +/- 6.77 0.001% * 1.4403% (0.21 0.02 0.02) = 0.000% T HN ASP- 104 - HN GLY 59 34.35 +/- 5.20 0.000% * 1.7514% (0.25 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 59 30.06 +/- 3.52 0.001% * 0.7152% (0.10 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 59 53.37 +/- 9.07 0.000% * 0.7152% (0.10 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.271, support = 3.58, residual support = 6.02: HN LEU 50 - HN LYS+ 58 4.03 +/- 0.29 99.910% * 90.4868% (0.27 3.58 6.02) = 99.999% kept T HN THR 11 - HN LYS+ 58 14.63 +/- 0.35 0.047% * 1.7202% (0.92 0.02 0.02) = 0.001% HN ASP- 83 - HN LYS+ 58 17.24 +/- 0.33 0.017% * 0.6203% (0.33 0.02 0.02) = 0.000% HN ASN 88 - HN LYS+ 58 19.74 +/- 0.63 0.008% * 1.2492% (0.67 0.02 0.02) = 0.000% HN VAL 4 - HN LYS+ 58 18.95 +/- 0.38 0.010% * 0.8852% (0.48 0.02 0.02) = 0.000% HN GLU- 3 - HN LYS+ 58 21.04 +/- 0.52 0.005% * 1.0296% (0.55 0.02 0.02) = 0.000% HN ASP- 105 - HN LYS+ 58 36.24 +/- 6.41 0.001% * 1.2492% (0.67 0.02 0.02) = 0.000% HN ASP- 104 - HN LYS+ 58 34.85 +/- 4.91 0.001% * 1.5190% (0.82 0.02 0.02) = 0.000% HN GLU- 101 - HN LYS+ 58 30.82 +/- 3.21 0.001% * 0.6203% (0.33 0.02 0.02) = 0.000% HN ASP- 112 - HN LYS+ 58 53.79 +/- 8.64 0.000% * 0.6203% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 2.55, residual support = 7.24: HN LEU 50 - HN LEU 61 4.37 +/- 0.28 99.751% * 94.2823% (0.46 2.55 7.24) = 99.998% kept HN THR 11 - HN LEU 61 14.98 +/- 0.28 0.065% * 1.0188% (0.64 0.02 0.02) = 0.001% T HN ASP- 83 - HN LEU 61 13.86 +/- 0.31 0.105% * 0.2165% (0.14 0.02 0.02) = 0.000% HN ASN 88 - HN LEU 61 17.10 +/- 0.49 0.030% * 0.5768% (0.36 0.02 0.02) = 0.000% HN VAL 4 - HN LEU 61 19.47 +/- 0.25 0.013% * 1.0722% (0.67 0.02 0.02) = 0.000% HN ASP- 105 - HN LEU 61 32.77 +/- 7.01 0.018% * 0.5768% (0.36 0.02 0.02) = 0.000% HN ASP- 104 - HN LEU 61 31.10 +/- 5.47 0.005% * 1.3906% (0.87 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 61 21.44 +/- 0.33 0.008% * 0.4330% (0.27 0.02 0.02) = 0.000% HN GLU- 101 - HN LEU 61 26.21 +/- 4.15 0.006% * 0.2165% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 61 51.12 +/- 8.91 0.000% * 0.2165% (0.14 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.35, 7.27, 123.17 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 83 - HN ASP- 63 17.05 +/- 0.31 24.350% * 9.3559% (0.45 0.02 0.02) = 26.453% HN THR 11 - HN ASP- 63 19.15 +/- 0.23 12.143% * 15.2887% (0.73 0.02 0.02) = 21.557% HN ASN 88 - HN ASP- 63 20.70 +/- 0.54 7.583% * 14.2393% (0.68 0.02 0.02) = 12.537% HN GLU- 3 - HN ASP- 63 20.47 +/- 0.27 8.257% * 12.8842% (0.61 0.02 0.02) = 12.353% HN GLN 56 - HN ASP- 63 17.19 +/- 0.39 23.353% * 2.7014% (0.13 0.02 0.02) = 7.325% HN GLU- 101 - HN ASP- 63 27.33 +/- 5.76 5.855% * 9.3559% (0.45 0.02 0.02) = 6.361% HN ASP- 105 - HN ASP- 63 34.15 +/- 8.39 3.654% * 14.2393% (0.68 0.02 0.02) = 6.042% HN VAL 4 - HN ASP- 63 18.85 +/- 0.19 13.476% * 3.8463% (0.18 0.02 0.02) = 6.019% HN ASP- 104 - HN ASP- 63 32.47 +/- 6.80 1.268% * 8.7331% (0.42 0.02 0.02) = 1.286% HN ASP- 112 - HN ASP- 63 52.55 +/-10.34 0.062% * 9.3559% (0.45 0.02 0.02) = 0.067% Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 6.98, residual support = 158.9: O HA LEU 61 - HN LEU 61 2.80 +/- 0.02 99.459% * 98.9559% (0.67 6.98 158.88) = 99.999% kept HA ARG+ 47 - HN LEU 61 6.79 +/- 0.31 0.511% * 0.1951% (0.46 0.02 0.02) = 0.001% HA SER 67 - HN LEU 61 12.57 +/- 0.40 0.012% * 0.2835% (0.67 0.02 0.02) = 0.000% HA SER 27 - HN LEU 61 12.11 +/- 0.36 0.016% * 0.1951% (0.46 0.02 0.02) = 0.000% HA MET 18 - HN LEU 61 19.03 +/- 0.37 0.001% * 0.2970% (0.71 0.02 0.02) = 0.000% HA PRO 17 - HN LEU 61 18.80 +/- 0.75 0.001% * 0.0734% (0.17 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 0.0198, residual support = 41.3: HA THR 62 - HN LEU 61 5.67 +/- 0.14 98.474% * 18.5217% (0.84 0.02 41.73) = 99.015% kept HA ASP- 44 - HN LEU 61 12.70 +/- 0.71 0.835% * 13.4495% (0.61 0.02 0.02) = 0.610% HA ASP- 90 - HN LEU 61 17.26 +/- 1.19 0.140% * 16.3544% (0.74 0.02 0.02) = 0.124% HA ALA 13 - HN LEU 61 18.79 +/- 0.33 0.076% * 19.1921% (0.87 0.02 0.02) = 0.079% HA ASP- 93 - HN LEU 61 17.73 +/- 2.02 0.141% * 6.6788% (0.30 0.02 0.02) = 0.051% HB THR 11 - HN LEU 61 15.91 +/- 0.71 0.214% * 4.3591% (0.20 0.02 0.02) = 0.051% HA THR 14 - HN LEU 61 19.66 +/- 0.48 0.058% * 12.6662% (0.57 0.02 0.02) = 0.040% HA MET 96 - HN LEU 61 22.05 +/- 3.61 0.062% * 8.7782% (0.40 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 13 structures by 0.17 A, eliminated. Peak unassigned. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.19, residual support = 129.6: HA PHE 51 - HN LEU 57 4.58 +/- 0.26 99.716% * 99.4994% (0.82 6.19 129.60) = 99.999% kept HA THR 11 - HN LEU 57 14.02 +/- 0.57 0.126% * 0.2392% (0.61 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 57 13.99 +/- 0.41 0.124% * 0.1307% (0.33 0.02 0.02) = 0.000% HA MET 46 - HN LEU 57 17.51 +/- 0.39 0.033% * 0.1307% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 5.33, residual support = 27.1: T HN GLY 53 - HN ASP- 54 1.92 +/- 0.14 99.999% * 99.6718% (0.63 5.33 27.08) = 100.000% kept T HN GLY 53 - HN LEU 71 14.02 +/- 0.69 0.001% * 0.1885% (0.32 0.02 0.02) = 0.000% HN VAL 97 - HN ASP- 54 31.27 +/- 2.13 0.000% * 0.0928% (0.16 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 31.69 +/- 3.89 0.000% * 0.0468% (0.08 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.167, support = 3.98, residual support = 16.3: T HN ASP- 55 - HN ASP- 54 1.90 +/- 0.05 76.712% * 22.9942% (0.33 7.81 32.10) = 50.921% kept T HN ASP- 70 - HN LEU 71 2.34 +/- 0.02 22.298% * 76.2451% (0.85 10.00 68.77) = 49.078% HN ASP- 52 - HN ASP- 54 4.05 +/- 0.36 0.981% * 0.0413% (0.23 0.02 0.85) = 0.001% HN ASP- 55 - HN GLU- 8 9.73 +/- 0.74 0.005% * 0.0181% (0.10 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 13.11 +/- 0.65 0.001% * 0.0563% (0.31 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 8 10.28 +/- 0.20 0.003% * 0.0127% (0.07 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 54 17.58 +/- 0.54 0.000% * 0.1117% (0.62 0.02 0.02) = 0.000% T HN ASP- 55 - HN LEU 71 16.85 +/- 0.65 0.000% * 0.0804% (0.45 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 15.44 +/- 0.23 0.000% * 0.0343% (0.19 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 19.75 +/- 0.97 0.000% * 0.0879% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 19.50 +/- 0.88 0.000% * 0.0269% (0.15 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 27.20 +/- 1.02 0.000% * 0.1200% (0.67 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 36.46 +/- 5.81 0.000% * 0.0620% (0.35 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 35.26 +/- 3.79 0.000% * 0.0454% (0.25 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 30.64 +/- 3.55 0.000% * 0.0139% (0.08 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 54.30 +/- 9.53 0.000% * 0.0255% (0.14 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 51.68 +/- 7.31 0.000% * 0.0187% (0.10 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 48.35 +/- 6.05 0.000% * 0.0057% (0.03 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.25, residual support = 51.8: QD TYR 5 - HN LEU 68 5.00 +/- 0.28 99.754% * 99.7249% (0.72 4.25 51.84) = 99.999% kept QD PHE 51 - HN LEU 68 13.82 +/- 0.57 0.246% * 0.2751% (0.42 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 4.36, residual support = 51.8: QE TYR 5 - HN LEU 68 5.06 +/- 0.37 100.000% *100.0000% (0.93 4.36 51.84) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 4.83, residual support = 20.6: QD TYR 5 - HN LYS+ 69 4.54 +/- 0.15 99.884% * 99.7579% (0.76 4.83 20.58) = 100.000% kept QD PHE 51 - HN LYS+ 69 14.13 +/- 0.51 0.116% * 0.2421% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 5.88, residual support = 9.85: HN GLY 72 - HN LYS+ 69 4.76 +/- 0.12 99.749% * 99.6707% (0.91 5.88 9.85) = 99.999% kept HN LYS+ 33 - HN LYS+ 69 12.95 +/- 0.16 0.251% * 0.3293% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 10.0, residual support = 51.0: T HN SER 67 - HN ASP- 70 3.15 +/- 0.32 99.997% * 99.7894% (0.57 10.00 51.05) = 100.000% kept HN ALA 81 - HN ASP- 70 18.91 +/- 0.37 0.003% * 0.1396% (0.40 0.02 0.02) = 0.000% HN VAL 84 - HN ASP- 70 23.84 +/- 0.51 0.001% * 0.0710% (0.20 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 9.45, residual support = 49.8: T HN LYS+ 69 - HN ASP- 70 2.62 +/- 0.06 100.000% * 99.5530% (0.59 9.45 49.79) = 100.000% kept T HN ASP- 15 - HN ASP- 70 28.58 +/- 0.33 0.000% * 0.2266% (0.64 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 26.68 +/- 0.42 0.000% * 0.0653% (0.18 0.02 0.02) = 0.000% T HN GLU- 89 - HN ASP- 70 31.29 +/- 1.23 0.000% * 0.0965% (0.27 0.02 0.02) = 0.000% HN SER 95 - HN ASP- 70 31.93 +/- 2.72 0.000% * 0.0586% (0.16 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 10.0, residual support = 68.8: T HN LEU 71 - HN ASP- 70 2.34 +/- 0.02 99.985% * 99.3407% (0.61 10.00 68.77) = 100.000% kept HN ASP- 30 - HN ASP- 70 10.61 +/- 0.18 0.012% * 0.1132% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 70 13.48 +/- 1.01 0.003% * 0.0965% (0.30 0.02 0.02) = 0.000% T HN ASP- 54 - HN ASP- 70 17.58 +/- 0.54 0.001% * 0.1867% (0.57 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 70 42.59 +/- 7.94 0.000% * 0.1563% (0.48 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 27.80 +/- 1.12 0.000% * 0.0332% (0.10 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 79.14 +/- 9.82 0.000% * 0.0734% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.609, support = 9.2, residual support = 36.5: T HN GLY 72 - HN ASP- 70 3.86 +/- 0.08 99.959% * 99.7892% (0.61 9.20 36.53) = 100.000% kept HN LYS+ 33 - HN ASP- 70 14.18 +/- 0.20 0.041% * 0.2108% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.5, residual support = 1.5: QE TYR 5 - HN ASP- 70 4.96 +/- 0.24 100.000% *100.0000% (0.65 1.50 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.91, residual support = 51.0: HA SER 67 - HN ASP- 70 4.44 +/- 0.07 91.378% * 97.9056% (0.32 5.91 51.05) = 99.951% kept HA SER 27 - HN ASP- 70 6.74 +/- 0.24 7.679% * 0.5450% (0.53 0.02 0.02) = 0.047% HA LEU 61 - HN ASP- 70 10.51 +/- 0.47 0.546% * 0.3313% (0.32 0.02 0.02) = 0.002% HA ASP- 63 - HN ASP- 70 11.16 +/- 0.36 0.373% * 0.1515% (0.15 0.02 0.02) = 0.001% HA MET 18 - HN ASP- 70 22.78 +/- 0.17 0.005% * 0.6672% (0.65 0.02 0.02) = 0.000% HA ARG+ 47 - HN ASP- 70 18.53 +/- 0.49 0.018% * 0.1892% (0.18 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 70 30.26 +/- 1.28 0.001% * 0.2101% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN VAL 73 75.34 +/- 8.53 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 69.84 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 3.37, residual support = 35.3: QD TYR 5 - HN VAL 73 4.59 +/- 0.45 98.775% * 99.6527% (0.70 3.37 35.28) = 99.996% kept QD PHE 51 - HN VAL 73 10.12 +/- 0.63 1.225% * 0.3473% (0.41 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 0.0197, residual support = 1.3: QD TYR 5 - HN GLY 72 6.18 +/- 0.19 97.637% * 63.0260% (0.68 0.02 1.32) = 98.600% kept QD PHE 51 - HN GLY 72 11.61 +/- 0.45 2.363% * 36.9740% (0.40 0.02 0.02) = 1.400% Distance limit 5.50 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 0.02, residual support = 0.02: QD PHE 91 - HN GLY 72 20.27 +/- 1.20 99.941% * 25.5614% (0.22 0.02 0.02) = 99.828% kept HH2 TRP 117 - HN GLY 72 76.29 +/- 9.45 0.059% * 74.4386% (0.65 0.02 0.02) = 0.172% Distance limit 5.50 A violated in 20 structures by 14.77 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 9.45, residual support = 49.8: T HN ASP- 70 - HN LYS+ 69 2.62 +/- 0.06 99.996% * 99.5110% (0.99 9.45 49.79) = 100.000% kept HN ASP- 52 - HN LYS+ 69 14.94 +/- 0.61 0.003% * 0.1280% (0.60 0.02 0.02) = 0.000% HN ASP- 55 - HN LYS+ 69 18.18 +/- 0.62 0.001% * 0.0526% (0.25 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 28.89 +/- 0.93 0.000% * 0.1996% (0.93 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 36.92 +/- 5.76 0.000% * 0.0369% (0.17 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 54.74 +/- 9.22 0.000% * 0.0720% (0.34 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.825, support = 6.48, residual support = 11.0: HN LEU 71 - HN LYS+ 69 3.64 +/- 0.09 89.508% * 98.5305% (0.83 6.48 11.00) = 99.988% kept HN GLY 25 - HN LYS+ 69 5.25 +/- 0.16 10.375% * 0.1012% (0.27 0.02 5.18) = 0.012% HN THR 2 - HN LYS+ 69 12.06 +/- 0.81 0.077% * 0.3514% (0.95 0.02 0.02) = 0.000% HN GLU- 8 - HN LYS+ 69 13.77 +/- 0.32 0.031% * 0.2209% (0.60 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 69 17.02 +/- 0.52 0.009% * 0.1124% (0.30 0.02 0.02) = 0.000% HN THR 106 - HN LYS+ 69 41.66 +/- 7.37 0.000% * 0.3569% (0.97 0.02 0.02) = 0.000% HN LYS+ 119 - HN LYS+ 69 78.46 +/- 9.13 0.000% * 0.3266% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.69, residual support = 36.6: T HN SER 67 - HN LYS+ 69 4.40 +/- 0.18 99.972% * 99.7693% (0.99 8.69 36.65) = 100.000% kept HN ALA 81 - HN LYS+ 69 17.81 +/- 0.39 0.023% * 0.1995% (0.86 0.02 0.02) = 0.000% HN VAL 84 - HN LYS+ 69 23.38 +/- 0.48 0.005% * 0.0311% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 7.36, residual support = 26.8: HN SER 67 - HN LEU 68 4.54 +/- 0.07 99.943% * 99.7277% (0.94 7.36 26.84) = 100.000% kept HN ALA 81 - HN LEU 68 16.29 +/- 0.44 0.047% * 0.2356% (0.81 0.02 0.02) = 0.000% HN VAL 84 - HN LEU 68 21.33 +/- 0.49 0.009% * 0.0368% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.31, 7.60, 117.07 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN GLU- 3 - HN ASP- 75 9.37 +/- 0.43 81.165% * 3.6931% (0.17 0.02 0.02) = 46.649% T HN GLN 56 - HN ASP- 75 12.96 +/- 0.56 12.340% * 17.6138% (0.79 0.02 0.02) = 33.826% HN LEU 28 - HN ASP- 75 14.70 +/- 0.47 5.583% * 19.9480% (0.89 0.02 0.02) = 17.334% HN VAL 39 - HN ASP- 75 21.63 +/- 0.39 0.553% * 20.6700% (0.93 0.02 0.02) = 1.778% HN ASP- 83 - HN ASP- 75 24.15 +/- 0.30 0.285% * 7.1932% (0.32 0.02 0.02) = 0.319% HN MET 102 - HN ASP- 75 37.57 +/- 3.65 0.024% * 13.6417% (0.61 0.02 0.02) = 0.051% HN GLU- 101 - HN ASP- 75 36.77 +/- 3.43 0.028% * 7.1932% (0.32 0.02 0.02) = 0.032% HN SER 103 - HN ASP- 75 38.69 +/- 3.97 0.020% * 2.8539% (0.13 0.02 0.02) = 0.009% HN ASP- 112 - HN ASP- 75 58.50 +/- 7.19 0.002% * 7.1932% (0.32 0.02 0.02) = 0.002% Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 4.14, residual support = 8.85: HA TYR 5 - HN GLY 76 4.73 +/- 0.26 91.265% * 99.6687% (0.87 4.14 8.85) = 99.968% kept HA LYS+ 21 - HN GLY 76 7.01 +/- 0.27 8.735% * 0.3313% (0.60 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.173, support = 3.18, residual support = 15.7: HA ASP- 6 - HN GLY 76 4.50 +/- 0.23 99.965% * 98.7101% (0.17 3.18 15.75) = 100.000% kept HA PHE 16 - HN GLY 76 17.18 +/- 0.57 0.035% * 1.2899% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 0.0195, residual support = 0.0195: HN GLU- 8 - HN GLY 76 6.13 +/- 0.20 96.335% * 21.0415% (0.87 0.02 0.02) = 97.590% kept HN GLY 25 - HN GLY 76 11.87 +/- 0.41 1.927% * 16.8862% (0.70 0.02 0.02) = 1.566% HN THR 2 - HN GLY 76 14.61 +/- 0.85 0.597% * 16.8862% (0.70 0.02 0.02) = 0.485% HN LEU 71 - HN GLY 76 12.92 +/- 0.34 1.136% * 6.5088% (0.27 0.02 0.02) = 0.356% HN TYR 100 - HN GLY 76 33.12 +/- 3.28 0.005% * 8.6697% (0.36 0.02 0.02) = 0.002% HN THR 106 - HN GLY 76 39.87 +/- 4.86 0.002% * 11.0950% (0.46 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLY 76 76.95 +/- 7.08 0.000% * 18.9126% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.63 A, eliminated. Peak unassigned. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.921, support = 3.04, residual support = 3.04: HN GLU- 8 - HN TYR 77 5.44 +/- 0.06 99.092% * 97.7039% (0.92 3.04 3.04) = 99.994% kept HN GLY 25 - HN TYR 77 12.37 +/- 0.32 0.726% * 0.6834% (0.98 0.02 0.02) = 0.005% HN THR 2 - HN TYR 77 15.81 +/- 0.89 0.178% * 0.3668% (0.52 0.02 0.02) = 0.001% HN TYR 100 - HN TYR 77 32.26 +/- 3.14 0.003% * 0.4789% (0.69 0.02 0.02) = 0.000% HN THR 106 - HN TYR 77 39.37 +/- 5.02 0.001% * 0.1939% (0.28 0.02 0.02) = 0.000% HN LYS+ 119 - HN TYR 77 76.43 +/- 7.20 0.000% * 0.4510% (0.65 0.02 0.02) = 0.000% HN ALA 116 - HN TYR 77 68.01 +/- 7.06 0.000% * 0.1221% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.962, support = 0.0195, residual support = 0.0195: HA GLU- 60 - HN TYR 77 14.78 +/- 0.40 88.828% * 81.6578% (0.99 0.02 0.02) = 97.252% kept HA ASP- 83 - HN TYR 77 20.90 +/- 0.13 11.172% * 18.3422% (0.22 0.02 0.02) = 2.748% Distance limit 5.50 A violated in 20 structures by 9.28 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.104, support = 0.0181, residual support = 0.0181: HA ASP- 54 - HN ARG+ 78 6.20 +/- 0.25 97.728% * 12.0057% (0.12 0.02 0.02) = 90.333% kept HA GLU- 60 - HN ARG+ 78 11.84 +/- 0.33 2.101% * 57.2600% (0.55 0.02 0.02) = 9.264% HA ASP- 83 - HN ARG+ 78 17.97 +/- 0.10 0.170% * 30.7343% (0.30 0.02 0.02) = 0.403% Distance limit 5.50 A violated in 20 structures by 0.70 A, eliminated. Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 3.27, residual support = 28.7: QD PHE 51 - HN ARG+ 78 4.52 +/- 0.38 98.397% * 98.6804% (0.15 3.27 28.73) = 99.978% kept QD TYR 5 - HN ARG+ 78 9.15 +/- 0.25 1.603% * 1.3196% (0.32 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 5.18, residual support = 62.6: T HN ILE 79 - HN ARG+ 78 4.48 +/- 0.06 100.000% *100.0000% (0.59 5.18 62.64) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 5.18, residual support = 62.6: T HN ARG+ 78 - HN ILE 79 4.48 +/- 0.06 99.811% * 99.6343% (0.68 5.18 62.64) = 99.999% kept HN THR 62 - HN ILE 79 12.76 +/- 0.27 0.189% * 0.3657% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.571, support = 3.13, residual support = 7.37: HN GLU- 8 - HN ARG+ 78 4.79 +/- 0.17 47.529% * 96.9948% (0.57 3.13 7.37) = 99.889% kept HN ASP- 54 - HN ARG+ 78 4.70 +/- 0.25 52.305% * 0.0967% (0.09 0.02 0.02) = 0.110% HN LEU 71 - HN ARG+ 78 12.97 +/- 0.26 0.118% * 0.4045% (0.37 0.02 0.02) = 0.001% HN GLY 25 - HN ARG+ 78 15.65 +/- 0.26 0.038% * 0.3759% (0.35 0.02 0.02) = 0.000% HN THR 2 - HN ARG+ 78 20.15 +/- 0.98 0.009% * 0.7003% (0.65 0.02 0.02) = 0.000% HN THR 106 - HN ARG+ 78 37.35 +/- 5.26 0.000% * 0.5721% (0.53 0.02 0.02) = 0.000% HN TYR 100 - HN ARG+ 78 29.80 +/- 2.74 0.001% * 0.1414% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HN ARG+ 78 74.29 +/- 7.30 0.000% * 0.7144% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 4.85, residual support = 44.7: HE1 HIS 80 - HN ALA 81 5.14 +/- 0.07 80.208% * 99.4584% (0.68 4.85 44.68) = 99.952% kept QE PHE 91 - HN ALA 81 7.01 +/- 0.66 14.415% * 0.1571% (0.26 0.02 0.02) = 0.028% HN THR 14 - HN ALA 81 8.17 +/- 0.37 5.189% * 0.2973% (0.49 0.02 0.02) = 0.019% HN ASP- 63 - HN ALA 81 14.14 +/- 0.23 0.188% * 0.0872% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 2.96, residual support = 2.96: HA ILE 48 - HN VAL 82 4.55 +/- 0.12 99.854% * 98.8843% (0.57 2.96 2.96) = 99.999% kept HA GLU- 19 - HN VAL 82 14.28 +/- 0.35 0.107% * 0.8281% (0.71 0.02 0.02) = 0.001% HA ASP- 6 - HN VAL 82 16.94 +/- 0.19 0.038% * 0.2876% (0.25 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 3.69, residual support = 29.3: QD TYR 5 - HN VAL 4 3.91 +/- 0.27 99.983% * 99.7526% (0.43 3.69 29.33) = 100.000% kept QD PHE 51 - HN VAL 4 16.84 +/- 0.40 0.017% * 0.2474% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 3.5, residual support = 14.6: HN VAL 82 - HN ASP- 83 4.38 +/- 0.01 99.833% * 98.0541% (0.79 3.50 14.64) = 99.999% kept T HN LEU 61 - HN ASP- 83 13.86 +/- 0.31 0.100% * 0.6241% (0.88 0.02 0.02) = 0.001% HN LEU 57 - HN ASP- 83 17.95 +/- 0.51 0.021% * 0.5224% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HN ASP- 83 15.83 +/- 0.37 0.045% * 0.1739% (0.25 0.02 0.02) = 0.000% HN MET 1 - HN ASP- 83 34.63 +/- 1.31 0.000% * 0.6255% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.673, support = 2.65, residual support = 4.95: T HN GLY 86 - HN VAL 84 4.23 +/- 0.41 79.469% * 95.7640% (0.67 2.65 4.96) = 99.821% kept HN GLY 87 - HN VAL 84 5.57 +/- 0.41 19.319% * 0.6857% (0.64 0.02 1.60) = 0.174% HN ASP- 93 - HN VAL 84 9.94 +/- 1.35 0.751% * 0.2915% (0.27 0.02 0.02) = 0.003% HN MET 96 - HN VAL 84 11.35 +/- 1.61 0.314% * 0.4234% (0.40 0.02 0.02) = 0.002% HN LYS+ 99 - HN VAL 84 13.51 +/- 1.84 0.109% * 0.3544% (0.33 0.02 0.02) = 0.001% HN LEU 31 - HN VAL 84 16.95 +/- 0.48 0.020% * 0.7562% (0.71 0.02 0.02) = 0.000% T HN GLY 64 - HN VAL 84 17.31 +/- 0.51 0.017% * 0.7217% (0.67 0.02 0.02) = 0.000% HN GLY 108 - HN VAL 84 32.67 +/- 6.03 0.001% * 0.3544% (0.33 0.02 0.02) = 0.000% HN ARG+ 115 - HN VAL 84 52.15 +/- 7.17 0.000% * 0.6487% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 5.66, residual support = 17.6: HA SER 45 - HN VAL 84 4.28 +/- 0.25 92.778% * 98.0591% (0.86 5.66 17.61) = 99.983% kept HA THR 41 - HN VAL 84 8.32 +/- 1.20 2.218% * 0.3411% (0.85 0.02 0.02) = 0.008% HA PHE 91 - HN VAL 84 8.61 +/- 0.72 1.701% * 0.3504% (0.87 0.02 1.50) = 0.007% HA ASP- 93 - HN VAL 84 8.42 +/- 1.11 2.522% * 0.0545% (0.14 0.02 0.02) = 0.002% HB THR 11 - HN VAL 84 10.47 +/- 0.99 0.583% * 0.0881% (0.22 0.02 0.02) = 0.001% HA TYR 100 - HN VAL 84 15.55 +/- 2.30 0.098% * 0.2953% (0.74 0.02 0.02) = 0.000% HB THR 10 - HN VAL 84 13.81 +/- 0.22 0.087% * 0.2001% (0.50 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 84 19.71 +/- 0.35 0.010% * 0.3411% (0.85 0.02 0.02) = 0.000% HA PRO 23 - HN VAL 84 24.95 +/- 0.27 0.002% * 0.2701% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.336, support = 0.979, residual support = 0.977: HA SER 45 - HN THR 85 4.46 +/- 0.52 84.519% * 79.0066% (0.34 0.98 0.98) = 99.526% kept HA ASP- 93 - HN THR 85 7.51 +/- 1.38 5.779% * 3.2139% (0.67 0.02 0.02) = 0.277% HA THR 41 - HN THR 85 7.75 +/- 1.41 5.961% * 0.7978% (0.17 0.02 0.02) = 0.071% HA MET 96 - HN THR 85 9.97 +/- 2.16 1.506% * 2.8695% (0.60 0.02 0.02) = 0.064% HA PHE 91 - HN THR 85 9.32 +/- 0.96 1.317% * 1.4733% (0.31 0.02 0.02) = 0.029% HB THR 11 - HN THR 85 11.63 +/- 1.05 0.421% * 3.5126% (0.74 0.02 0.02) = 0.022% HA ASP- 90 - HN THR 85 11.71 +/- 0.61 0.311% * 1.4733% (0.31 0.02 0.02) = 0.007% HA THR 14 - HN THR 85 14.39 +/- 0.68 0.097% * 2.1736% (0.46 0.02 0.02) = 0.003% HA THR 62 - HN THR 85 14.36 +/- 0.78 0.079% * 0.9964% (0.21 0.02 0.02) = 0.001% HA LYS+ 20 - HN THR 85 21.37 +/- 0.50 0.008% * 1.7443% (0.37 0.02 0.02) = 0.000% HA PRO 23 - HN THR 85 26.90 +/- 0.23 0.002% * 2.7387% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 3.31, residual support = 44.7: HA ASN 88 - HD21 ASN 88 3.95 +/- 0.45 99.950% * 97.0960% (0.54 3.31 44.66) = 100.000% kept HA MET 18 - HD21 ASN 88 17.03 +/- 0.47 0.019% * 0.9143% (0.84 0.02 0.02) = 0.000% HA LEU 61 - HD21 ASN 88 17.72 +/- 1.19 0.016% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 63 - HD21 ASN 88 21.16 +/- 1.18 0.006% * 0.4705% (0.43 0.02 0.02) = 0.000% HA SER 27 - HD21 ASN 88 24.27 +/- 0.96 0.002% * 0.9580% (0.87 0.02 0.02) = 0.000% HA ASP- 52 - HD21 ASN 88 21.15 +/- 1.10 0.005% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD21 ASN 88 25.54 +/- 1.11 0.002% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 0.02, residual support = 0.02: HA GLN 49 - HD21 ASN 88 13.54 +/- 1.18 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.04 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASP- 90 - HD21 ASN 88 6.17 +/- 0.51 44.169% * 16.3544% (0.74 0.02 1.79) = 49.848% HA ALA 13 - HD21 ASN 88 6.60 +/- 0.52 29.352% * 19.1921% (0.87 0.02 3.71) = 38.874% HB THR 11 - HD21 ASN 88 7.50 +/- 0.72 14.710% * 4.3591% (0.20 0.02 0.02) = 4.425% HA ASP- 93 - HD21 ASN 88 8.44 +/- 1.17 8.158% * 6.6788% (0.30 0.02 0.02) = 3.760% HA THR 14 - HD21 ASN 88 9.65 +/- 0.44 2.778% * 12.6662% (0.57 0.02 0.02) = 2.428% HA MET 96 - HD21 ASN 88 13.79 +/- 1.67 0.450% * 8.7782% (0.40 0.02 0.02) = 0.272% HA ASP- 44 - HD21 ASN 88 14.20 +/- 0.62 0.280% * 13.4495% (0.61 0.02 0.02) = 0.260% HA THR 62 - HD21 ASN 88 17.01 +/- 1.15 0.103% * 18.5217% (0.84 0.02 0.02) = 0.132% Peak unassigned. Peak 1667 (4.49, 6.92, 112.94 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ALA 13 - HD22 ASN 88 7.48 +/- 0.53 25.310% * 19.1921% (0.88 0.02 3.71) = 39.389% HA ASP- 90 - HD22 ASN 88 7.53 +/- 0.66 27.474% * 16.3544% (0.75 0.02 1.79) = 36.435% HA ASP- 93 - HD22 ASN 88 8.30 +/- 1.19 17.509% * 6.6788% (0.31 0.02 0.02) = 9.482% HB THR 11 - HD22 ASN 88 7.75 +/- 0.87 23.114% * 4.3591% (0.20 0.02 0.02) = 8.170% HA THR 14 - HD22 ASN 88 10.11 +/- 0.44 4.122% * 12.6662% (0.58 0.02 0.02) = 4.233% HA ASP- 44 - HD22 ASN 88 13.01 +/- 0.63 0.926% * 13.4495% (0.62 0.02 0.02) = 1.010% HA MET 96 - HD22 ASN 88 13.02 +/- 1.67 1.319% * 8.7782% (0.40 0.02 0.02) = 0.939% HA THR 62 - HD22 ASN 88 16.47 +/- 0.87 0.227% * 18.5217% (0.85 0.02 0.02) = 0.341% Peak unassigned. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 44.7: HA ASN 88 - HD22 ASN 88 4.15 +/- 1.07 99.902% * 97.0960% (0.55 3.31 44.66) = 99.999% kept HA MET 18 - HD22 ASN 88 17.07 +/- 0.60 0.039% * 0.9143% (0.85 0.02 0.02) = 0.000% HA LEU 61 - HD22 ASN 88 17.59 +/- 0.94 0.031% * 0.2152% (0.20 0.02 0.02) = 0.000% HA ASP- 63 - HD22 ASN 88 20.74 +/- 0.91 0.011% * 0.4705% (0.44 0.02 0.02) = 0.000% HA SER 27 - HD22 ASN 88 23.75 +/- 0.65 0.005% * 0.9580% (0.89 0.02 0.02) = 0.000% HA ASP- 52 - HD22 ASN 88 21.75 +/- 0.82 0.008% * 0.1308% (0.12 0.02 0.02) = 0.000% HA SER 67 - HD22 ASN 88 25.14 +/- 0.75 0.004% * 0.2152% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 88 13.69 +/- 0.87 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.19 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.189, support = 0.0171, residual support = 10.2: HA ASN 12 - HN ASN 88 9.13 +/- 0.86 96.334% * 18.2426% (0.22 0.02 11.98) = 85.430% kept HA GLN 49 - HN ASN 88 16.02 +/- 0.43 3.666% * 81.7574% (0.99 0.02 0.02) = 14.570% Distance limit 4.76 A violated in 20 structures by 4.36 A, eliminated. Peak unassigned. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.62, residual support = 44.7: HD22 ASN 88 - HN ASN 88 3.27 +/- 0.88 99.990% * 99.2407% (0.76 3.62 44.66) = 100.000% kept HN GLY 59 - HN ASN 88 19.08 +/- 0.67 0.007% * 0.5995% (0.83 0.02 0.02) = 0.000% QD TYR 22 - HN ASN 88 20.88 +/- 0.62 0.003% * 0.1598% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: QD PHE 91 - HN ASN 88 4.85 +/- 1.10 100.000% * 35.2820% (0.52 0.02 0.02) = 100.000% kept HH2 TRP 117 - HN ASN 88 59.33 +/- 8.29 0.000% * 64.7180% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.23 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.38, residual support = 16.2: T HN ASP- 90 - HN GLU- 89 3.36 +/- 0.70 99.806% * 96.8269% (0.15 4.38 16.18) = 100.000% kept HN ASP- 90 - HN ASP- 15 12.19 +/- 1.68 0.149% * 0.1583% (0.05 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 89 20.34 +/- 6.35 0.016% * 0.6374% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HN ASP- 15 16.50 +/- 1.01 0.014% * 0.2699% (0.09 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 89 20.91 +/- 1.26 0.002% * 0.7530% (0.26 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 15 23.82 +/- 6.89 0.007% * 0.2285% (0.08 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 19.49 +/- 0.69 0.005% * 0.0545% (0.02 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 22.53 +/- 1.36 0.001% * 0.1520% (0.05 0.02 0.02) = 0.000% T HN ASP- 70 - HN GLU- 89 31.29 +/- 1.23 0.000% * 0.6769% (0.23 0.02 0.02) = 0.000% T HN ASP- 70 - HN ASP- 15 28.58 +/- 0.33 0.000% * 0.2426% (0.08 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.424, support = 4.26, residual support = 51.7: O HA TYR 100 - HN TYR 100 2.79 +/- 0.15 99.855% * 95.2357% (0.42 4.26 51.74) = 99.999% kept HA THR 41 - HN TYR 100 12.45 +/- 2.85 0.128% * 0.4418% (0.42 0.02 0.02) = 0.001% HA SER 45 - HN TYR 100 14.44 +/- 2.80 0.011% * 0.3609% (0.34 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 100 18.92 +/- 2.68 0.002% * 0.3764% (0.36 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 20.46 +/- 2.58 0.001% * 0.4604% (0.44 0.02 0.02) = 0.000% HA SER 45 - HN TYR 107 30.47 +/- 6.65 0.001% * 0.3720% (0.35 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 107 31.73 +/- 8.37 0.000% * 0.3880% (0.37 0.02 0.02) = 0.000% HB THR 10 - HN TYR 100 24.11 +/- 2.64 0.000% * 0.3764% (0.36 0.02 0.02) = 0.000% HA THR 41 - HN TYR 107 28.11 +/- 4.89 0.000% * 0.4553% (0.43 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 100 27.20 +/- 3.34 0.000% * 0.3444% (0.33 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 33.82 +/- 6.20 0.000% * 0.3880% (0.37 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 33.24 +/- 4.36 0.000% * 0.2194% (0.21 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 36.28 +/- 5.33 0.000% * 0.3550% (0.34 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 42.69 +/- 7.14 0.000% * 0.2261% (0.21 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0566, support = 0.0172, residual support = 0.0172: HA GLN 49 - HN TYR 100 24.43 +/- 3.27 86.220% * 49.2433% (0.07 0.02 0.02) = 85.857% kept HA GLN 49 - HN TYR 107 36.64 +/- 7.09 13.780% * 50.7567% (0.07 0.02 0.02) = 14.143% Distance limit 5.50 A violated in 20 structures by 18.93 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.26, residual support = 51.7: QD TYR 100 - HN TYR 100 3.62 +/- 0.66 99.964% * 99.0562% (0.24 4.26 51.74) = 100.000% kept QD TYR 100 - HN TYR 107 17.94 +/- 2.26 0.017% * 0.4797% (0.25 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 100 27.10 +/- 6.39 0.017% * 0.2286% (0.12 0.02 0.02) = 0.000% HD22 ASN 29 - HN TYR 107 39.64 +/-10.49 0.002% * 0.2356% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.365, support = 2.61, residual support = 10.2: T HN THR 106 - HN ASP- 105 4.05 +/- 0.35 99.997% * 97.2281% (0.36 2.61 10.19) = 100.000% kept HN LEU 71 - HN ASP- 105 39.28 +/- 7.68 0.000% * 0.7849% (0.38 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 105 33.37 +/- 7.87 0.002% * 0.2187% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HN ASP- 105 37.54 +/- 5.65 0.000% * 0.4771% (0.23 0.02 0.02) = 0.000% HN GLU- 8 - HN ASP- 105 33.19 +/- 4.80 0.001% * 0.2428% (0.12 0.02 0.02) = 0.000% T HN THR 2 - HN ASP- 105 47.09 +/- 6.73 0.000% * 0.5712% (0.28 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 44.00 +/- 3.31 0.000% * 0.4771% (0.23 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1679 (7.30, 8.18, 110.29 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 14 - HN GLY 108 32.79 +/- 7.68 32.324% * 31.2312% (0.45 0.02 0.02) = 41.258% HE1 HIS 80 - HN GLY 108 35.25 +/- 6.92 16.566% * 43.1050% (0.63 0.02 0.02) = 29.183% QE PHE 91 - HN GLY 108 31.23 +/- 6.84 34.735% * 16.5046% (0.24 0.02 0.02) = 23.429% HN ASP- 63 - HN GLY 108 41.51 +/- 9.51 16.375% * 9.1591% (0.13 0.02 0.02) = 6.129% Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 4.25, residual support = 16.4: QD TYR 107 - HN GLY 108 2.97 +/- 0.41 100.000% *100.0000% (0.42 4.25 16.44) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 1.6, residual support = 4.2: T HN LYS+ 109 - HN ARG+ 110 4.56 +/- 0.01 99.630% * 94.8285% (0.67 1.60 4.20) = 99.999% kept HN ALA 65 - HN LEU 50 12.59 +/- 0.46 0.232% * 0.4489% (0.26 0.02 0.02) = 0.001% T HN ALA 24 - HN LEU 50 15.81 +/- 0.24 0.058% * 0.4035% (0.23 0.02 0.02) = 0.000% HD21 ASN 12 - HN LEU 50 15.09 +/- 0.46 0.078% * 0.1535% (0.09 0.02 0.02) = 0.000% HN ALA 65 - HN ARG+ 110 49.35 +/-11.06 0.001% * 1.7212% (0.98 0.02 0.02) = 0.000% HD21 ASN 12 - HN ARG+ 110 37.42 +/- 6.71 0.001% * 0.5884% (0.33 0.02 0.02) = 0.000% T HN ALA 24 - HN ARG+ 110 51.66 +/- 7.81 0.000% * 1.5470% (0.88 0.02 0.02) = 0.000% T HN LYS+ 109 - HN LEU 50 42.88 +/- 7.69 0.000% * 0.3090% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.0807, support = 0.0154, residual support = 1.71: HE1 HIS 80 - HN LEU 50 11.13 +/- 0.23 83.907% * 5.5786% (0.11 0.02 2.22) = 76.834% kept HN THR 14 - HN LEU 50 16.01 +/- 0.35 9.564% * 11.3343% (0.21 0.02 0.02) = 17.793% HN THR 41 - HN LEU 50 17.21 +/- 0.44 6.203% * 3.7728% (0.07 0.02 0.02) = 3.842% HN THR 14 - HN ARG+ 110 38.12 +/- 7.68 0.138% * 43.4584% (0.82 0.02 0.02) = 0.984% HE1 HIS 80 - HN ARG+ 110 40.47 +/- 7.20 0.088% * 21.3898% (0.40 0.02 0.02) = 0.307% HN THR 41 - HN ARG+ 110 37.47 +/- 5.51 0.101% * 14.4660% (0.27 0.02 0.02) = 0.239% Distance limit 5.50 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ARG+ 110 - HN VAL 114 12.99 +/- 0.42 6.621% * 16.5204% (0.53 0.02 0.02) = 38.011% HB2 SER 67 - HN ASP- 30 8.59 +/- 0.50 77.662% * 1.3993% (0.05 0.02 0.02) = 37.768% HA ASP- 70 - HN ASP- 30 13.14 +/- 0.18 6.191% * 5.6369% (0.18 0.02 0.02) = 12.129% HA VAL 4 - HN ASP- 30 12.93 +/- 0.20 6.840% * 3.8123% (0.12 0.02 0.02) = 9.062% HA LYS+ 58 - HN ASP- 30 18.66 +/- 0.41 0.771% * 5.8021% (0.19 0.02 0.02) = 1.555% HA1 GLY 59 - HN ASP- 30 16.41 +/- 0.39 1.654% * 2.1440% (0.07 0.02 0.02) = 1.233% HA GLN 56 - HN ASP- 30 22.58 +/- 0.33 0.243% * 2.3590% (0.08 0.02 0.02) = 0.199% HA ARG+ 110 - HN ASP- 30 47.14 +/- 9.66 0.012% * 6.2297% (0.20 0.02 0.02) = 0.027% HA LYS+ 58 - HN VAL 114 61.87 +/- 9.31 0.001% * 15.3864% (0.50 0.02 0.02) = 0.004% HA ASP- 70 - HN VAL 114 66.10 +/-10.23 0.001% * 14.9483% (0.48 0.02 0.02) = 0.003% HA VAL 4 - HN VAL 114 63.85 +/- 7.91 0.001% * 10.1096% (0.33 0.02 0.02) = 0.002% HA GLN 56 - HN VAL 114 60.66 +/- 9.00 0.001% * 6.2556% (0.20 0.02 0.02) = 0.002% HA1 GLY 59 - HN VAL 114 60.20 +/- 9.79 0.001% * 5.6856% (0.18 0.02 0.02) = 0.002% HB2 SER 67 - HN VAL 114 64.06 +/-10.00 0.001% * 3.7109% (0.12 0.02 0.02) = 0.001% Peak unassigned. Peak 1689 (1.81, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.192, support = 5.76, residual support = 42.6: QG2 THR 10 - HN THR 10 2.23 +/- 0.11 99.840% * 93.9642% (0.19 5.76 42.65) = 99.998% kept HG LEU 35 - HN THR 10 7.33 +/- 0.59 0.093% * 1.2688% (0.75 0.02 0.02) = 0.001% HB2 LEU 35 - HN THR 10 8.63 +/- 0.29 0.032% * 1.2688% (0.75 0.02 0.02) = 0.000% HB3 MET 46 - HN THR 10 10.56 +/- 0.25 0.009% * 1.5326% (0.90 0.02 0.02) = 0.000% HB2 LEU 50 - HN THR 10 9.27 +/- 0.55 0.021% * 0.4140% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN THR 10 12.84 +/- 0.38 0.003% * 0.5236% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN THR 10 13.92 +/- 0.37 0.002% * 0.5663% (0.33 0.02 0.02) = 0.000% QB GLU- 3 - HN THR 10 19.23 +/- 0.24 0.000% * 0.4616% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.974, support = 3.74, residual support = 19.5: HB3 HIS 80 - HN THR 10 4.98 +/- 0.15 75.814% * 97.2208% (0.97 3.74 19.55) = 99.909% kept QG MET 18 - HN THR 10 6.11 +/- 0.39 23.425% * 0.2742% (0.51 0.02 17.82) = 0.087% HB3 TYR 5 - HN THR 10 12.58 +/- 0.10 0.293% * 0.4929% (0.92 0.02 0.02) = 0.002% HB3 ASP- 6 - HN THR 10 12.84 +/- 0.30 0.265% * 0.3579% (0.67 0.02 0.02) = 0.001% HB3 ASP- 75 - HN THR 10 15.67 +/- 0.38 0.079% * 0.4810% (0.90 0.02 0.02) = 0.001% QB ASN 29 - HN THR 10 15.93 +/- 0.30 0.072% * 0.3161% (0.59 0.02 0.02) = 0.000% HB3 ASP- 93 - HN THR 10 19.72 +/- 1.13 0.021% * 0.5199% (0.97 0.02 0.02) = 0.000% QE LYS+ 99 - HN THR 10 19.40 +/- 2.97 0.031% * 0.3371% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.498, support = 2.24, residual support = 21.1: QG2 THR 10 - HN ILE 9 3.89 +/- 0.11 31.281% * 56.4701% (0.91 4.09 38.59) = 54.791% kept HB2 LYS+ 20 - HN ILE 9 3.84 +/- 0.24 35.035% * 41.5507% (0.99 2.75 17.07) = 45.154% HG2 LYS+ 20 - HN ILE 9 5.09 +/- 0.37 7.015% * 0.1246% (0.41 0.02 17.07) = 0.027% HG3 ARG+ 47 - HN ILE 48 4.13 +/- 0.23 22.754% * 0.0192% (0.06 0.02 42.74) = 0.014% HB3 LEU 7 - HN ILE 9 6.19 +/- 0.34 2.033% * 0.1716% (0.56 0.02 0.11) = 0.011% HB3 LEU 35 - HN ILE 9 8.46 +/- 0.18 0.298% * 0.2532% (0.83 0.02 0.02) = 0.002% HB3 LEU 35 - HN ILE 48 7.30 +/- 0.26 0.739% * 0.0201% (0.07 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 48 10.11 +/- 0.75 0.115% * 0.0240% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 0.109% * 0.0219% (0.07 0.02 0.02) = 0.000% HB3 LEU 28 - HN ILE 9 15.79 +/- 0.61 0.007% * 0.3025% (0.99 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 48 8.13 +/- 0.88 0.475% * 0.0042% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN ILE 9 15.50 +/- 0.42 0.008% * 0.2428% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 9 14.49 +/- 0.80 0.012% * 0.1476% (0.48 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 9 14.60 +/- 0.46 0.012% * 0.0531% (0.17 0.02 0.02) = 0.000% HB3 LEU 7 - HN ILE 48 11.80 +/- 0.26 0.041% * 0.0136% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ILE 48 13.69 +/- 0.24 0.017% * 0.0240% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN ILE 48 12.51 +/- 0.46 0.029% * 0.0117% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN ILE 48 13.52 +/- 0.60 0.019% * 0.0099% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 9 36.57 +/- 5.42 0.000% * 0.2428% (0.80 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 36.18 +/- 7.26 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 9 67.63 +/- 5.69 0.000% * 0.2532% (0.83 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 66.04 +/- 7.43 0.000% * 0.0201% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.934, support = 3.62, residual support = 17.1: HB3 LYS+ 20 - HN LEU 7 4.08 +/- 0.24 89.179% * 97.1393% (0.93 3.62 17.13) = 99.961% kept HG3 LYS+ 20 - HN LEU 7 6.49 +/- 0.29 5.614% * 0.2287% (0.40 0.02 17.13) = 0.015% HG3 ARG+ 78 - HN LEU 7 8.16 +/- 0.56 1.654% * 0.5370% (0.93 0.02 2.13) = 0.010% HB3 LEU 68 - HN LEU 7 8.54 +/- 0.27 1.115% * 0.5370% (0.93 0.02 0.02) = 0.007% QG2 THR 10 - HN LEU 7 7.80 +/- 0.08 1.912% * 0.1888% (0.33 0.02 0.02) = 0.004% QG2 THR 2 - HN LEU 7 11.31 +/- 1.29 0.266% * 0.5564% (0.97 0.02 0.02) = 0.002% QG2 THR 14 - HN LEU 7 13.12 +/- 1.34 0.103% * 0.5552% (0.97 0.02 0.02) = 0.001% QG2 THR 11 - HN LEU 7 12.63 +/- 0.64 0.109% * 0.1717% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LEU 7 14.36 +/- 0.33 0.049% * 0.0859% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1693 (1.50, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.542, support = 2.75, residual support = 40.7: QD LYS+ 21 - HN ASP- 6 5.11 +/- 0.43 87.580% * 94.0119% (0.54 2.75 40.74) = 99.930% kept HB2 LYS+ 21 - HN ASP- 6 7.52 +/- 0.55 9.346% * 0.2813% (0.22 0.02 40.74) = 0.032% QG2 THR 10 - HN ASP- 6 10.19 +/- 0.07 1.512% * 1.0652% (0.84 0.02 0.02) = 0.020% HG12 ILE 9 - HN ASP- 6 10.80 +/- 0.39 1.101% * 1.1059% (0.88 0.02 0.02) = 0.015% HB3 LYS+ 58 - HN ASP- 6 13.62 +/- 0.28 0.269% * 0.4043% (0.32 0.02 0.02) = 0.001% QD LYS+ 32 - HN ASP- 6 16.29 +/- 0.36 0.091% * 0.9424% (0.75 0.02 0.02) = 0.001% QG LYS+ 33 - HN ASP- 6 17.01 +/- 0.23 0.069% * 0.8622% (0.68 0.02 0.02) = 0.001% HB3 ARG+ 47 - HN ASP- 6 19.40 +/- 0.46 0.032% * 0.9786% (0.78 0.02 0.02) = 0.000% QD LYS+ 118 - HN ASP- 6 68.58 +/- 6.21 0.000% * 0.3482% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 10 chemical-shift based assignments, quality = 0.263, support = 0.0192, residual support = 0.0192: HB2 LYS+ 69 - HN VAL 4 7.01 +/- 0.52 97.532% * 5.4505% (0.27 0.02 0.02) = 95.834% kept HB2 LYS+ 66 - HN VAL 4 14.09 +/- 0.25 1.585% * 9.2909% (0.47 0.02 0.02) = 2.654% HB3 LYS+ 33 - HN VAL 4 18.03 +/- 0.42 0.373% * 13.4957% (0.68 0.02 0.02) = 0.908% HB VAL 39 - HN VAL 4 23.02 +/- 0.30 0.084% * 13.4957% (0.68 0.02 0.02) = 0.204% HB3 GLN 56 - HN VAL 4 19.66 +/- 0.61 0.219% * 3.9316% (0.20 0.02 0.02) = 0.155% QB GLU- 60 - HN VAL 4 20.67 +/- 0.29 0.161% * 4.9099% (0.25 0.02 0.02) = 0.142% QB GLU- 89 - HN VAL 4 31.08 +/- 0.59 0.014% * 14.7502% (0.74 0.02 0.02) = 0.037% QB GLU- 101 - HN VAL 4 34.42 +/- 3.96 0.010% * 16.7049% (0.84 0.02 0.02) = 0.030% QB GLU- 98 - HN VAL 4 33.59 +/- 2.84 0.010% * 10.7108% (0.54 0.02 0.02) = 0.019% QB GLU- 94 - HN VAL 4 32.40 +/- 2.51 0.012% * 7.2599% (0.36 0.02 0.02) = 0.016% Distance limit 5.03 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 1695 (2.20, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.469, support = 2.11, residual support = 9.13: HG3 GLU- 3 - HN VAL 4 4.57 +/- 0.48 60.958% * 47.8946% (0.74 3.34 14.43) = 63.235% kept HG2 GLU- 3 - HN VAL 4 5.08 +/- 0.33 34.028% * 49.8500% (0.74 3.48 14.43) = 36.740% HB2 MET 26 - HN VAL 4 8.51 +/- 0.32 1.446% * 0.2624% (0.68 0.02 0.02) = 0.008% HG2 PRO 23 - HN VAL 4 8.29 +/- 0.09 1.632% * 0.1944% (0.50 0.02 3.13) = 0.007% HB2 LEU 68 - HN VAL 4 8.97 +/- 0.72 1.174% * 0.2221% (0.57 0.02 0.02) = 0.006% HG LEU 68 - HN VAL 4 9.67 +/- 0.66 0.707% * 0.2624% (0.68 0.02 0.02) = 0.004% HG3 GLU- 19 - HN VAL 4 15.51 +/- 0.58 0.039% * 0.2221% (0.57 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 4 22.49 +/- 0.81 0.004% * 0.3248% (0.84 0.02 0.02) = 0.000% HG2 GLN 49 - HN VAL 4 21.50 +/- 0.30 0.005% * 0.1171% (0.30 0.02 0.02) = 0.000% HB2 GLU- 36 - HN VAL 4 22.01 +/- 0.91 0.005% * 0.0530% (0.14 0.02 0.02) = 0.000% QG GLU- 89 - HN VAL 4 29.32 +/- 0.58 0.001% * 0.2624% (0.68 0.02 0.02) = 0.000% QG GLU- 101 - HN VAL 4 34.78 +/- 4.08 0.000% * 0.1807% (0.47 0.02 0.02) = 0.000% QG GLU- 98 - HN VAL 4 33.70 +/- 2.90 0.000% * 0.1539% (0.40 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 0.02, residual support = 5.02: HB THR 14 - HN THR 11 3.11 +/- 0.91 99.846% * 13.9273% (0.89 0.02 5.03) = 99.873% kept HA VAL 84 - HN THR 11 11.99 +/- 0.35 0.068% * 11.2767% (0.72 0.02 0.02) = 0.055% HA GLU- 89 - HN THR 11 13.53 +/- 0.66 0.035% * 14.6903% (0.94 0.02 0.02) = 0.037% HA LEU 37 - HN THR 11 15.28 +/- 0.49 0.017% * 14.6903% (0.94 0.02 0.02) = 0.018% HA THR 85 - HN THR 11 16.06 +/- 0.35 0.012% * 9.4191% (0.60 0.02 0.02) = 0.008% HA1 GLY 76 - HN THR 11 14.94 +/- 0.15 0.019% * 5.2972% (0.34 0.02 0.02) = 0.007% HA GLU- 98 - HN THR 11 22.05 +/- 2.37 0.002% * 12.4351% (0.80 0.02 0.02) = 0.002% HA THR 2 - HN THR 11 26.88 +/- 0.24 0.001% * 4.7931% (0.31 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 11 64.80 +/- 6.84 0.000% * 13.4707% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 13 chemical-shift based assignments, quality = 0.772, support = 3.99, residual support = 53.2: HB VAL 82 - HN ASN 12 2.80 +/- 0.42 99.584% * 96.4632% (0.77 3.99 53.22) = 99.999% kept QB GLU- 89 - HN ASN 12 8.32 +/- 0.70 0.255% * 0.1550% (0.25 0.02 2.25) = 0.000% HB VAL 39 - HN ASN 12 9.59 +/- 0.72 0.108% * 0.1902% (0.30 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASN 12 13.04 +/- 0.37 0.012% * 0.4836% (0.77 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 12 13.85 +/- 0.38 0.009% * 0.5000% (0.80 0.02 0.02) = 0.000% QB GLU- 60 - HN ASN 12 13.47 +/- 0.55 0.010% * 0.4656% (0.74 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASN 12 14.30 +/- 0.47 0.007% * 0.1721% (0.27 0.02 0.02) = 0.000% QB GLU- 98 - HN ASN 12 16.73 +/- 1.87 0.004% * 0.2714% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 12 18.14 +/- 0.58 0.002% * 0.5525% (0.88 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASN 12 16.93 +/- 0.52 0.003% * 0.1241% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASN 12 16.56 +/- 0.59 0.003% * 0.0784% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HN ASN 12 18.74 +/- 3.74 0.002% * 0.0976% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASN 12 24.98 +/- 0.43 0.000% * 0.4464% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.805, support = 0.0191, residual support = 2.15: QG GLU- 89 - HN ASN 12 6.39 +/- 0.68 93.337% * 9.3637% (0.84 0.02 2.25) = 95.612% kept HB ILE 48 - HN ASN 12 11.79 +/- 0.46 3.024% * 4.4379% (0.40 0.02 0.02) = 1.468% HB2 GLU- 36 - HN ASN 12 13.30 +/- 0.53 1.344% * 6.7995% (0.61 0.02 0.02) = 1.000% QG GLU- 98 - HN ASN 12 16.94 +/- 2.58 0.470% * 9.7027% (0.87 0.02 0.02) = 0.499% QG GLU- 101 - HN ASN 12 19.31 +/- 3.94 0.334% * 9.8767% (0.89 0.02 0.02) = 0.361% HG3 GLU- 19 - HN ASN 12 16.95 +/- 0.66 0.305% * 9.8111% (0.88 0.02 0.02) = 0.327% HG3 GLU- 36 - HN ASN 12 14.67 +/- 0.47 0.788% * 3.7151% (0.33 0.02 0.02) = 0.320% HG LEU 68 - HN ASN 12 19.30 +/- 1.61 0.169% * 9.3637% (0.84 0.02 0.02) = 0.173% HB2 LEU 68 - HN ASN 12 19.80 +/- 0.84 0.127% * 9.8111% (0.88 0.02 0.02) = 0.136% HB2 MET 26 - HN ASN 12 21.71 +/- 0.48 0.074% * 9.3637% (0.84 0.02 0.02) = 0.076% HG3 GLU- 3 - HN ASN 12 28.52 +/- 0.65 0.014% * 8.8774% (0.80 0.02 0.02) = 0.013% HG2 GLU- 3 - HN ASN 12 28.78 +/- 1.39 0.013% * 8.8774% (0.80 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 17 structures by 0.89 A, eliminated. Peak unassigned. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 0.0199, residual support = 15.7: HB3 ASP- 83 - HN ASN 12 8.15 +/- 0.51 99.650% * 45.1266% (0.61 0.02 15.78) = 99.575% kept HG3 MET 26 - HN ASN 12 21.15 +/- 0.78 0.350% * 54.8734% (0.74 0.02 0.02) = 0.425% Distance limit 5.50 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 1.59, residual support = 8.62: HB3 ASP- 83 - HD21 ASN 12 6.32 +/- 0.68 14.447% * 87.4091% (0.57 2.91 15.78) = 54.634% kept HB3 ASP- 90 - HD21 ASN 12 4.18 +/- 0.87 85.550% * 12.2565% (0.12 1.95 3.44) = 45.366% HG3 MET 26 - HD21 ASN 12 22.90 +/- 0.69 0.004% * 0.3343% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 0.88 A, eliminated. Peak unassigned. Peak 1701 (2.18, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 1.13, residual support = 2.25: QG GLU- 89 - HD21 ASN 12 4.76 +/- 0.39 98.781% * 85.3260% (0.57 1.13 2.25) = 99.983% kept QG GLU- 98 - HD21 ASN 12 14.55 +/- 2.87 0.398% * 1.5709% (0.59 0.02 0.02) = 0.007% HB2 GLU- 36 - HD21 ASN 12 13.43 +/- 0.97 0.251% * 1.1008% (0.41 0.02 0.02) = 0.003% HB ILE 48 - HD21 ASN 12 13.08 +/- 0.48 0.270% * 0.7185% (0.27 0.02 0.02) = 0.002% QG GLU- 101 - HD21 ASN 12 17.52 +/- 4.04 0.108% * 1.5990% (0.60 0.02 0.02) = 0.002% HG3 GLU- 36 - HD21 ASN 12 14.73 +/- 0.61 0.137% * 0.6015% (0.22 0.02 0.02) = 0.001% HG3 GLU- 19 - HD21 ASN 12 20.07 +/- 0.84 0.020% * 1.5884% (0.59 0.02 0.02) = 0.000% HG LEU 68 - HD21 ASN 12 21.47 +/- 1.33 0.014% * 1.5160% (0.57 0.02 0.02) = 0.000% HB2 LEU 68 - HD21 ASN 12 22.05 +/- 1.05 0.011% * 1.5884% (0.59 0.02 0.02) = 0.000% HB2 MET 26 - HD21 ASN 12 23.80 +/- 0.62 0.007% * 1.5160% (0.57 0.02 0.02) = 0.000% HG3 GLU- 3 - HD21 ASN 12 31.06 +/- 0.66 0.001% * 1.4373% (0.54 0.02 0.02) = 0.000% HG2 GLU- 3 - HD21 ASN 12 31.28 +/- 1.39 0.001% * 1.4373% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1702 (1.86, 7.96, 114.55 ppm): 13 chemical-shift based assignments, quality = 0.519, support = 4.55, residual support = 53.2: HB VAL 82 - HD21 ASN 12 3.54 +/- 1.04 93.398% * 96.8852% (0.52 4.55 53.22) = 99.989% kept QB GLU- 89 - HD21 ASN 12 6.67 +/- 0.37 5.935% * 0.1365% (0.17 0.02 2.25) = 0.009% HB VAL 39 - HD21 ASN 12 9.89 +/- 0.86 0.354% * 0.1675% (0.20 0.02 0.02) = 0.001% QB LYS+ 32 - HD21 ASN 12 13.79 +/- 0.50 0.053% * 0.4259% (0.52 0.02 0.02) = 0.000% QB GLU- 60 - HD21 ASN 12 13.95 +/- 0.48 0.054% * 0.4101% (0.50 0.02 0.02) = 0.000% QB GLU- 98 - HD21 ASN 12 14.32 +/- 2.13 0.071% * 0.2390% (0.29 0.02 0.02) = 0.000% HG3 PRO 17 - HD21 ASN 12 16.98 +/- 0.45 0.017% * 0.4403% (0.54 0.02 0.02) = 0.000% QB GLU- 101 - HD21 ASN 12 16.87 +/- 3.91 0.073% * 0.0860% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD21 ASN 12 20.27 +/- 0.60 0.006% * 0.4866% (0.59 0.02 0.02) = 0.000% HB2 LEU 50 - HD21 ASN 12 16.65 +/- 0.54 0.018% * 0.1515% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD21 ASN 12 17.71 +/- 0.72 0.011% * 0.1093% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD21 ASN 12 18.68 +/- 0.60 0.009% * 0.0690% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD21 ASN 12 27.34 +/- 0.62 0.001% * 0.3931% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.597, support = 4.13, residual support = 32.8: QB ALA 13 - HD21 ASN 12 3.37 +/- 0.52 99.709% * 97.4620% (0.60 4.13 32.77) = 99.999% kept QG2 THR 10 - HD21 ASN 12 10.04 +/- 0.32 0.222% * 0.4723% (0.60 0.02 0.02) = 0.001% HG13 ILE 9 - HD21 ASN 12 13.84 +/- 0.60 0.033% * 0.2119% (0.27 0.02 0.02) = 0.000% HG2 ARG+ 78 - HD21 ASN 12 14.47 +/- 0.94 0.026% * 0.1612% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD21 ASN 12 18.36 +/- 0.65 0.006% * 0.4685% (0.59 0.02 0.02) = 0.000% QB ALA 65 - HD21 ASN 12 21.75 +/- 0.44 0.002% * 0.2676% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD21 ASN 12 28.47 +/- 0.54 0.000% * 0.4364% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 66 - HD21 ASN 12 28.94 +/- 0.51 0.000% * 0.4471% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD21 ASN 12 24.17 +/- 0.48 0.001% * 0.0729% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1704 (0.84, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.323, support = 0.0109, residual support = 0.196: QG1 VAL 84 - HD21 ASN 12 5.71 +/- 1.11 53.532% * 11.5755% (0.59 0.02 0.36) = 54.392% kept QG2 VAL 39 - HD21 ASN 12 6.56 +/- 0.63 20.298% * 11.6788% (0.60 0.02 0.02) = 20.808% QG2 VAL 84 - HD21 ASN 12 6.63 +/- 0.65 21.865% * 10.7809% (0.55 0.02 0.36) = 20.691% QG2 ILE 9 - HD21 ASN 12 9.00 +/- 0.45 2.633% * 11.6529% (0.60 0.02 0.02) = 2.693% QG2 ILE 79 - HD21 ASN 12 11.12 +/- 0.54 0.724% * 10.4739% (0.54 0.02 0.02) = 0.665% QD1 ILE 9 - HD21 ASN 12 11.74 +/- 0.53 0.532% * 11.2709% (0.58 0.02 0.02) = 0.526% QD2 LEU 37 - HD21 ASN 12 14.13 +/- 0.47 0.176% * 8.0223% (0.41 0.02 0.02) = 0.124% QD1 LEU 68 - HD21 ASN 12 17.51 +/- 0.57 0.048% * 8.9253% (0.46 0.02 0.02) = 0.038% QD1 LEU 50 - HD21 ASN 12 15.63 +/- 0.69 0.098% * 4.3832% (0.22 0.02 0.02) = 0.038% QD1 LEU 7 - HD21 ASN 12 15.89 +/- 0.58 0.085% * 2.3112% (0.12 0.02 0.02) = 0.017% HG LEU 71 - HD21 ASN 12 22.90 +/- 0.71 0.010% * 8.9253% (0.46 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 8 structures by 0.55 A, eliminated. Peak unassigned. Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.517, support = 3.66, residual support = 32.8: QB ALA 13 - HD22 ASN 12 4.17 +/- 0.60 98.477% * 97.1442% (0.52 3.66 32.77) = 99.992% kept QG2 THR 10 - HD22 ASN 12 9.20 +/- 0.58 1.212% * 0.5314% (0.52 0.02 0.02) = 0.007% HG13 ILE 9 - HD22 ASN 12 13.18 +/- 0.86 0.145% * 0.2385% (0.23 0.02 0.02) = 0.000% HG2 ARG+ 78 - HD22 ASN 12 13.36 +/- 0.93 0.116% * 0.1814% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 58 - HD22 ASN 12 16.99 +/- 0.84 0.033% * 0.5272% (0.51 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 12 20.94 +/- 0.62 0.009% * 0.3011% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 12 27.38 +/- 0.85 0.002% * 0.4910% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 66 - HD22 ASN 12 27.82 +/- 0.83 0.002% * 0.5031% (0.49 0.02 0.02) = 0.000% HB2 ARG+ 74 - HD22 ASN 12 22.93 +/- 0.87 0.005% * 0.0821% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 14 chemical-shift based assignments, quality = 0.518, support = 3.68, residual support = 53.2: HB VAL 82 - HD22 ASN 12 2.96 +/- 0.77 99.540% * 96.9092% (0.52 3.68 53.22) = 99.999% kept QG2 THR 10 - HD22 ASN 12 9.20 +/- 0.58 0.186% * 0.0719% (0.07 0.02 0.02) = 0.000% QB LYS+ 32 - HD22 ASN 12 13.14 +/- 0.79 0.023% * 0.5264% (0.52 0.02 0.02) = 0.000% HB VAL 39 - HD22 ASN 12 9.85 +/- 0.85 0.130% * 0.0712% (0.07 0.02 0.02) = 0.000% QB GLU- 60 - HD22 ASN 12 12.93 +/- 0.54 0.027% * 0.2770% (0.27 0.02 0.02) = 0.000% HG3 PRO 17 - HD22 ASN 12 16.56 +/- 0.75 0.007% * 0.5253% (0.52 0.02 0.02) = 0.000% HB2 LEU 50 - HD22 ASN 12 15.39 +/- 0.70 0.009% * 0.3193% (0.31 0.02 0.02) = 0.000% QB GLU- 98 - HD22 ASN 12 15.01 +/- 1.78 0.024% * 0.1172% (0.12 0.02 0.02) = 0.000% HB2 LEU 35 - HD22 ASN 12 13.07 +/- 0.70 0.023% * 0.0812% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HD22 ASN 12 13.37 +/- 1.13 0.018% * 0.0812% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 32 - HD22 ASN 12 17.06 +/- 0.69 0.005% * 0.2562% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 58 - HD22 ASN 12 18.90 +/- 0.76 0.003% * 0.4215% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD22 ASN 12 17.33 +/- 0.77 0.005% * 0.0860% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 69 - HD22 ASN 12 26.20 +/- 0.92 0.000% * 0.2562% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 0.0196, residual support = 2.21: QG GLU- 89 - HD22 ASN 12 5.45 +/- 0.38 97.404% * 9.3637% (0.49 0.02 2.25) = 98.198% kept QG GLU- 98 - HD22 ASN 12 15.25 +/- 2.63 0.447% * 9.7027% (0.51 0.02 0.02) = 0.467% HB ILE 48 - HD22 ASN 12 12.05 +/- 0.62 0.962% * 4.4379% (0.23 0.02 0.02) = 0.459% HB2 GLU- 36 - HD22 ASN 12 13.24 +/- 0.96 0.575% * 6.7995% (0.36 0.02 0.02) = 0.421% QG GLU- 101 - HD22 ASN 12 18.30 +/- 4.01 0.165% * 9.8767% (0.52 0.02 0.02) = 0.175% HG3 GLU- 36 - HD22 ASN 12 14.63 +/- 0.54 0.288% * 3.7151% (0.19 0.02 0.02) = 0.115% HG3 GLU- 19 - HD22 ASN 12 19.49 +/- 1.04 0.053% * 9.8111% (0.51 0.02 0.02) = 0.056% HG LEU 68 - HD22 ASN 12 20.42 +/- 1.68 0.044% * 9.3637% (0.49 0.02 0.02) = 0.044% HB2 LEU 68 - HD22 ASN 12 20.96 +/- 1.26 0.035% * 9.8111% (0.51 0.02 0.02) = 0.037% HB2 MET 26 - HD22 ASN 12 22.93 +/- 0.72 0.019% * 9.3637% (0.49 0.02 0.02) = 0.019% HG2 GLU- 3 - HD22 ASN 12 30.29 +/- 1.67 0.004% * 8.8774% (0.46 0.02 0.02) = 0.004% HG3 GLU- 3 - HD22 ASN 12 30.07 +/- 0.97 0.004% * 8.8774% (0.46 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 8 structures by 0.08 A, eliminated. Peak unassigned. Peak 1708 (4.51, 7.96, 114.55 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 11 - HD21 ASN 12 5.78 +/- 0.57 27.900% * 14.6750% (0.57 0.02 24.58) = 48.035% HA ALA 13 - HD21 ASN 12 5.34 +/- 0.61 44.954% * 4.3133% (0.17 0.02 32.77) = 22.749% HA ASP- 90 - HD21 ASN 12 6.75 +/- 0.91 13.972% * 11.2650% (0.43 0.02 3.44) = 18.466% HA THR 14 - HD21 ASN 12 7.99 +/- 0.29 3.623% * 13.9128% (0.54 0.02 10.03) = 5.913% HA PHE 91 - HD21 ASN 12 7.36 +/- 0.92 7.656% * 2.7169% (0.10 0.02 2.51) = 2.440% HA ASP- 93 - HD21 ASN 12 10.13 +/- 1.05 1.040% * 15.4789% (0.60 0.02 0.02) = 1.888% HA SER 45 - HD21 ASN 12 10.70 +/- 0.35 0.672% * 3.0701% (0.12 0.02 0.02) = 0.242% HA MET 96 - HD21 ASN 12 15.06 +/- 1.70 0.119% * 15.3761% (0.59 0.02 0.02) = 0.214% HA THR 62 - HD21 ASN 12 17.22 +/- 0.57 0.039% * 8.7830% (0.34 0.02 0.02) = 0.041% HA LYS+ 20 - HD21 ASN 12 18.96 +/- 0.58 0.021% * 3.4538% (0.13 0.02 0.02) = 0.009% HA PRO 23 - HD21 ASN 12 26.15 +/- 0.49 0.003% * 6.9551% (0.27 0.02 0.02) = 0.003% Peak unassigned. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 4.06, residual support = 53.2: HA VAL 82 - HD21 ASN 12 5.06 +/- 0.46 99.599% * 98.3296% (0.58 4.06 53.22) = 99.999% kept HA SER 95 - HD21 ASN 12 14.76 +/- 1.25 0.226% * 0.2844% (0.34 0.02 0.02) = 0.001% HA ASP- 55 - HD21 ASN 12 15.28 +/- 0.69 0.152% * 0.3047% (0.36 0.02 0.02) = 0.000% HB2 SER 27 - HD21 ASN 12 23.86 +/- 0.61 0.010% * 0.4196% (0.50 0.02 0.02) = 0.000% HA ASP- 75 - HD21 ASN 12 23.37 +/- 0.59 0.011% * 0.1886% (0.22 0.02 0.02) = 0.000% HA LYS+ 109 - HD21 ASN 12 35.49 +/- 6.81 0.002% * 0.2844% (0.34 0.02 0.02) = 0.000% HA THR 111 - HD21 ASN 12 41.36 +/- 6.59 0.001% * 0.1886% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 0.0127, residual support = 0.0127: QA GLY 86 - HD21 ASN 12 6.56 +/- 0.66 40.610% * 22.8220% (0.58 0.02 0.02) = 63.681% kept QA GLY 87 - HD21 ASN 12 6.07 +/- 0.47 58.221% * 8.8754% (0.22 0.02 0.02) = 35.505% HA GLU- 36 - HD21 ASN 12 11.66 +/- 0.66 1.120% * 9.7220% (0.25 0.02 0.02) = 0.748% HA2 GLY 76 - HD21 ASN 12 22.88 +/- 0.40 0.019% * 22.3701% (0.57 0.02 0.02) = 0.029% HD3 PRO 23 - HD21 ASN 12 23.50 +/- 0.58 0.016% * 22.8220% (0.58 0.02 0.02) = 0.025% HB3 SER 27 - HD21 ASN 12 24.10 +/- 0.57 0.014% * 13.3885% (0.34 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 19 structures by 1.06 A, eliminated. Peak unassigned. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.28, residual support = 32.8: O HA ASN 12 - HN ALA 13 3.63 +/- 0.02 99.972% * 98.9900% (0.40 4.28 32.77) = 100.000% kept HA GLN 49 - HN ALA 13 14.24 +/- 0.35 0.028% * 1.0100% (0.87 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1712 (4.50, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.321, support = 1.78, residual support = 6.88: O HA ALA 13 - HN ALA 13 2.89 +/- 0.04 68.532% * 36.1629% (0.55 3.03 11.73) = 58.611% kept HB THR 11 - HN ALA 13 3.45 +/- 0.43 28.331% * 61.7256% (0.66 4.26 8.20) = 41.358% HA THR 14 - HN ALA 13 4.92 +/- 0.17 2.793% * 0.4206% (0.97 0.02 22.07) = 0.028% HA ASP- 90 - HN ALA 13 7.44 +/- 1.13 0.329% * 0.4068% (0.93 0.02 0.18) = 0.003% HA ASP- 93 - HN ALA 13 12.94 +/- 1.28 0.011% * 0.3521% (0.81 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 17.77 +/- 1.72 0.002% * 0.3891% (0.89 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 19.00 +/- 0.48 0.001% * 0.3657% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 13 17.15 +/- 0.48 0.002% * 0.0938% (0.22 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 25.71 +/- 0.38 0.000% * 0.0834% (0.19 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1714 (0.87, 8.42, 122.01 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 39 - HN ALA 13 7.36 +/- 0.52 40.269% * 4.9075% (0.27 0.02 0.02) = 35.081% QG1 VAL 84 - HN ALA 13 8.16 +/- 1.25 27.755% * 6.0207% (0.33 0.02 0.02) = 29.664% QG2 ILE 9 - HN ALA 13 8.28 +/- 0.31 19.114% * 5.4477% (0.30 0.02 0.02) = 18.484% QG2 VAL 38 - HN ALA 13 9.79 +/- 0.53 7.404% * 5.4477% (0.30 0.02 0.02) = 7.160% QD1 ILE 9 - HN ALA 13 10.92 +/- 0.31 3.642% * 7.2563% (0.40 0.02 0.02) = 4.691% QD2 LEU 37 - HN ALA 13 14.41 +/- 0.56 0.693% * 13.4889% (0.74 0.02 0.02) = 1.659% QD1 LEU 50 - HN ALA 13 15.48 +/- 0.74 0.474% * 17.3008% (0.95 0.02 0.02) = 1.457% QD1 LEU 7 - HN ALA 13 15.48 +/- 0.37 0.441% * 17.3008% (0.95 0.02 0.02) = 1.356% QD1 LEU 68 - HN ALA 13 17.60 +/- 0.39 0.206% * 12.1241% (0.66 0.02 0.02) = 0.444% QG1 VAL 114 - HN ALA 13 41.97 +/- 5.54 0.002% * 10.7055% (0.59 0.02 0.02) = 0.003% Peak unassigned. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 2.31, residual support = 2.31: QG1 VAL 82 - HN ALA 13 4.70 +/- 0.44 99.227% * 97.6809% (0.92 2.31 2.31) = 99.996% kept QD1 LEU 57 - HN ALA 13 12.26 +/- 0.96 0.374% * 0.4706% (0.51 0.02 0.02) = 0.002% QD1 ILE 79 - HN ALA 13 12.52 +/- 0.68 0.330% * 0.4706% (0.51 0.02 0.02) = 0.002% QG2 VAL 73 - HN ALA 13 16.71 +/- 0.45 0.056% * 0.5064% (0.55 0.02 0.02) = 0.000% QG2 VAL 4 - HN ALA 13 23.31 +/- 0.28 0.007% * 0.4706% (0.51 0.02 0.02) = 0.000% QG1 VAL 4 - HN ALA 13 23.51 +/- 0.30 0.007% * 0.4010% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 3.8, residual support = 10.0: HB2 ASN 12 - HN THR 14 5.39 +/- 0.22 96.712% * 99.0260% (0.75 3.80 10.03) = 99.986% kept HB2 PHE 91 - HN THR 14 10.35 +/- 1.33 2.834% * 0.4034% (0.58 0.02 0.02) = 0.012% HD2 ARG+ 47 - HN THR 14 13.56 +/- 0.89 0.428% * 0.3782% (0.54 0.02 0.02) = 0.002% HE2 LYS+ 34 - HN THR 14 21.34 +/- 0.68 0.026% * 0.1924% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 3.8, residual support = 10.0: HB3 ASN 12 - HN THR 14 5.51 +/- 0.18 100.000% *100.0000% (0.86 3.80 10.03) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Peak 1718 (3.88, 8.42, 122.01 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 39 - HN ALA 13 9.98 +/- 0.63 46.299% * 11.2145% (0.81 0.02 0.02) = 48.224% HB THR 41 - HN ALA 13 10.93 +/- 2.09 34.096% * 10.2606% (0.74 0.02 0.02) = 32.493% HB3 SER 45 - HN ALA 13 13.38 +/- 0.80 8.154% * 13.3963% (0.97 0.02 0.02) = 10.146% QB SER 95 - HN ALA 13 15.79 +/- 1.97 3.949% * 10.2606% (0.74 0.02 0.02) = 3.763% HA VAL 38 - HN ALA 13 14.14 +/- 0.63 5.670% * 7.0638% (0.51 0.02 0.02) = 3.720% HA LYS+ 33 - HN ALA 13 18.12 +/- 0.56 1.265% * 8.1434% (0.59 0.02 0.02) = 0.957% HA LEU 68 - HN ALA 13 22.65 +/- 0.44 0.336% * 13.3963% (0.97 0.02 0.02) = 0.419% HA1 GLY 108 - HN ALA 13 32.86 +/- 7.12 0.131% * 12.9571% (0.93 0.02 0.02) = 0.157% HB3 SER 67 - HN ALA 13 27.82 +/- 0.80 0.098% * 13.3073% (0.96 0.02 0.02) = 0.122% Peak unassigned. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.299, support = 6.38, residual support = 152.7: HD2 PRO 17 - HN PHE 16 4.80 +/- 0.22 99.209% * 97.0683% (0.30 6.38 152.74) = 99.997% kept HA VAL 39 - HN PHE 16 11.56 +/- 0.58 0.572% * 0.4349% (0.43 0.02 0.02) = 0.003% HB THR 41 - HN PHE 16 14.95 +/- 1.69 0.139% * 0.4628% (0.45 0.02 0.02) = 0.001% QB SER 103 - HN PHE 16 23.04 +/- 5.64 0.024% * 0.2638% (0.26 0.02 0.02) = 0.000% HB3 SER 45 - HN PHE 16 19.36 +/- 0.83 0.025% * 0.2440% (0.24 0.02 0.02) = 0.000% QB SER 95 - HN PHE 16 22.40 +/- 2.05 0.012% * 0.4628% (0.45 0.02 0.02) = 0.000% HA LEU 68 - HN PHE 16 22.92 +/- 0.68 0.009% * 0.2440% (0.24 0.02 0.02) = 0.000% HB3 SER 67 - HN PHE 16 27.72 +/- 0.96 0.003% * 0.3041% (0.30 0.02 0.02) = 0.000% HA1 GLY 64 - HN PHE 16 25.55 +/- 0.65 0.005% * 0.1710% (0.17 0.02 0.02) = 0.000% HA1 GLY 108 - HN PHE 16 34.65 +/- 7.37 0.002% * 0.3444% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 6.38, residual support = 152.7: HD3 PRO 17 - HN PHE 16 4.84 +/- 0.17 99.988% * 98.2365% (0.11 6.38 152.74) = 100.000% kept HA2 GLY 25 - HN PHE 16 27.40 +/- 0.59 0.003% * 1.3792% (0.49 0.02 0.02) = 0.000% HA ALA 24 - HN PHE 16 23.04 +/- 0.63 0.009% * 0.3843% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 3.2, residual support = 40.6: HA PHE 16 - HN ASP- 15 4.47 +/- 0.15 99.460% * 99.4165% (0.20 3.20 40.56) = 99.997% kept HA PHE 16 - HN ALA 13 10.69 +/- 0.17 0.540% * 0.5835% (0.18 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HB3 ASN 12 - HN GLU- 19 16.24 +/- 0.29 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.74 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 4.57, residual support = 79.3: HB2 LYS+ 20 - HN GLU- 19 5.25 +/- 0.19 55.620% * 96.6150% (0.84 4.58 79.57) = 99.707% kept HG2 LYS+ 20 - HN GLU- 19 5.96 +/- 0.56 28.466% * 0.3667% (0.73 0.02 79.57) = 0.194% QG2 THR 10 - HN GLU- 19 7.01 +/- 0.25 9.931% * 0.4526% (0.90 0.02 0.02) = 0.083% HB3 LYS+ 21 - HN GLU- 19 8.36 +/- 0.51 3.708% * 0.0999% (0.20 0.02 2.81) = 0.007% HB3 LEU 7 - HN GLU- 19 9.43 +/- 0.39 1.731% * 0.1404% (0.28 0.02 0.02) = 0.005% HB3 LEU 35 - HN GLU- 19 11.63 +/- 0.22 0.467% * 0.5038% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 58 - HN GLU- 19 18.31 +/- 0.74 0.031% * 0.4043% (0.80 0.02 0.02) = 0.000% HB3 LEU 28 - HN GLU- 19 19.09 +/- 0.53 0.024% * 0.4218% (0.84 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN GLU- 19 19.67 +/- 0.42 0.020% * 0.2458% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN GLU- 19 36.76 +/- 5.67 0.001% * 0.2458% (0.49 0.02 0.02) = 0.000% QG LYS+ 120 - HN GLU- 19 67.86 +/- 6.16 0.000% * 0.5038% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 6.93, residual support = 105.4: O HB3 GLU- 19 - HN GLU- 19 2.89 +/- 0.41 99.984% * 99.0607% (0.80 6.93 105.36) = 100.000% kept HB2 MET 46 - HN GLU- 19 17.15 +/- 0.32 0.003% * 0.2022% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 19 18.90 +/- 0.38 0.002% * 0.3540% (0.99 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 19 15.84 +/- 0.49 0.005% * 0.0993% (0.28 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 16.31 +/- 0.07 0.004% * 0.0993% (0.28 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 19.18 +/- 0.39 0.002% * 0.1218% (0.34 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 19 25.73 +/- 1.68 0.000% * 0.0626% (0.18 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.3, support = 3.64, residual support = 55.9: O HB2 GLU- 19 - HN GLU- 19 3.63 +/- 0.03 47.245% * 52.1579% (0.57 6.87 105.36) = 53.016% kept QB MET 18 - HN GLU- 19 3.63 +/- 0.16 47.820% * 45.6458% (0.61 5.61 45.24) = 46.961% HB ILE 9 - HN GLU- 19 5.32 +/- 0.13 4.798% * 0.2240% (0.84 0.02 0.02) = 0.023% HB ILE 79 - HN GLU- 19 10.50 +/- 0.44 0.084% * 0.2050% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN GLU- 19 12.34 +/- 0.23 0.031% * 0.2537% (0.95 0.02 0.02) = 0.000% HG3 MET 46 - HN GLU- 19 15.56 +/- 0.39 0.008% * 0.2629% (0.98 0.02 0.02) = 0.000% HB3 MET 26 - HN GLU- 19 15.66 +/- 0.22 0.007% * 0.1202% (0.45 0.02 0.02) = 0.000% HG3 GLU- 60 - HN GLU- 19 20.78 +/- 0.49 0.001% * 0.2658% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - HN GLU- 19 17.87 +/- 0.38 0.003% * 0.0597% (0.22 0.02 0.02) = 0.000% QB LYS+ 99 - HN GLU- 19 23.62 +/- 3.06 0.001% * 0.2050% (0.76 0.02 0.02) = 0.000% QG MET 102 - HN GLU- 19 24.15 +/- 4.34 0.001% * 0.1948% (0.73 0.02 0.02) = 0.000% QG MET 96 - HN GLU- 19 26.08 +/- 2.61 0.000% * 0.1007% (0.38 0.02 0.02) = 0.000% HB VAL 97 - HN GLU- 19 28.57 +/- 3.03 0.000% * 0.1202% (0.45 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 19 55.72 +/- 6.69 0.000% * 0.1842% (0.69 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1726 (1.67, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.507, support = 1.22, residual support = 17.0: HB2 LEU 7 - HN LYS+ 20 5.03 +/- 0.28 77.982% * 87.4889% (0.51 1.22 17.13) = 99.439% kept HG LEU 7 - HN LYS+ 20 7.02 +/- 0.55 12.087% * 1.9725% (0.70 0.02 17.13) = 0.347% QG2 THR 10 - HN LYS+ 20 7.12 +/- 0.24 9.848% * 1.4635% (0.52 0.02 0.02) = 0.210% HB3 LYS+ 58 - HN LYS+ 20 16.26 +/- 0.37 0.069% * 2.6953% (0.96 0.02 0.02) = 0.003% QD LYS+ 99 - HN LYS+ 20 24.53 +/- 3.10 0.009% * 2.4362% (0.87 0.02 0.02) = 0.000% QD LYS+ 92 - HN LYS+ 20 24.66 +/- 0.89 0.006% * 0.4757% (0.17 0.02 0.02) = 0.000% QB LYS+ 118 - HN LYS+ 20 62.80 +/- 5.96 0.000% * 2.1751% (0.78 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 20 66.89 +/- 6.32 0.000% * 0.7553% (0.27 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 20 70.83 +/- 6.18 0.000% * 0.5376% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 3.78, residual support = 7.62: QG MET 18 - HN LYS+ 20 5.27 +/- 0.23 67.731% * 98.5902% (0.97 3.79 7.62) = 99.938% kept HB3 ASP- 6 - HN LYS+ 20 6.25 +/- 0.50 26.387% * 0.0805% (0.15 0.02 0.94) = 0.032% HB3 TYR 5 - HN LYS+ 20 8.34 +/- 0.23 4.318% * 0.3989% (0.74 0.02 0.02) = 0.026% HB3 ASP- 75 - HN LYS+ 20 10.53 +/- 0.63 1.155% * 0.1780% (0.33 0.02 0.02) = 0.003% HB3 HIS 80 - HN LYS+ 20 12.51 +/- 0.30 0.393% * 0.2746% (0.51 0.02 0.02) = 0.002% HB3 ASP- 44 - HN LYS+ 20 22.21 +/- 0.53 0.012% * 0.1611% (0.30 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LYS+ 20 27.56 +/- 1.33 0.004% * 0.3166% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 ASP- 83 - HN LYS+ 20 18.93 +/- 0.88 17.373% * 35.6518% (0.81 0.02 0.02) = 38.543% HB2 ASP- 54 - HN LYS+ 20 15.65 +/- 0.65 52.993% * 10.6431% (0.24 0.02 0.02) = 35.097% HE3 LYS+ 33 - HN LYS+ 20 17.49 +/- 0.34 27.234% * 11.8674% (0.27 0.02 0.02) = 20.112% HB3 TYR 100 - HN LYS+ 20 27.47 +/- 3.51 2.400% * 41.8377% (0.95 0.02 0.02) = 6.248% Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 0.939, residual support = 0.939: HB2 ASP- 6 - HN LYS+ 20 5.19 +/- 0.27 99.674% * 97.1587% (0.70 0.94 0.94) = 99.998% kept QB ASN 88 - HN LYS+ 20 18.89 +/- 0.89 0.046% * 1.9569% (0.67 0.02 0.02) = 0.001% HG2 GLU- 36 - HN LYS+ 20 14.81 +/- 0.78 0.204% * 0.3855% (0.13 0.02 0.02) = 0.001% HB3 ASN 12 - HN LYS+ 20 17.33 +/- 0.48 0.076% * 0.4989% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.43, support = 0.0117, residual support = 16.1: QD1 LEU 7 - HN LYS+ 21 5.86 +/- 0.59 38.407% * 17.3008% (0.74 0.02 27.60) = 58.294% kept QD1 ILE 9 - HN LYS+ 21 5.65 +/- 0.28 44.706% * 7.2563% (0.31 0.02 0.02) = 28.459% QD1 LEU 68 - HN LYS+ 21 8.13 +/- 0.26 5.042% * 12.1241% (0.52 0.02 0.02) = 5.363% QD2 LEU 37 - HN LYS+ 21 10.25 +/- 1.67 1.983% * 13.4889% (0.58 0.02 0.02) = 2.346% QG2 ILE 9 - HN LYS+ 21 8.29 +/- 0.16 4.431% * 5.4477% (0.23 0.02 0.02) = 2.118% QG2 VAL 38 - HN LYS+ 21 8.38 +/- 0.44 4.349% * 5.4477% (0.23 0.02 0.02) = 2.078% QD1 LEU 50 - HN LYS+ 21 11.18 +/- 0.87 0.801% * 17.3008% (0.74 0.02 0.02) = 1.216% QG2 VAL 39 - HN LYS+ 21 13.46 +/- 0.40 0.244% * 4.9075% (0.21 0.02 0.02) = 0.105% QG1 VAL 84 - HN LYS+ 21 18.58 +/- 1.00 0.038% * 6.0207% (0.26 0.02 0.02) = 0.020% QG1 VAL 114 - HN LYS+ 21 49.36 +/- 5.57 0.000% * 10.7055% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.46 A, eliminated. Peak unassigned. Peak 1731 (0.64, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.459, support = 0.0188, residual support = 0.0188: QD1 LEU 31 - HN LYS+ 21 6.33 +/- 0.22 92.771% * 34.1199% (0.49 0.02 0.02) = 94.154% kept QB ALA 24 - HN LYS+ 21 10.06 +/- 0.14 5.853% * 23.6465% (0.34 0.02 0.02) = 4.117% QD1 ILE 48 - HN LYS+ 21 13.09 +/- 0.94 1.376% * 42.2336% (0.60 0.02 0.02) = 1.729% Distance limit 5.50 A violated in 20 structures by 0.83 A, eliminated. Peak unassigned. Peak 1732 (1.84, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 1.8, residual support = 8.48: HG2 LYS+ 32 - HN ASN 29 4.60 +/- 0.68 64.747% * 94.6074% (0.99 1.81 8.51) = 99.654% kept QB LYS+ 32 - HN ASN 29 5.12 +/- 0.31 33.132% * 0.5970% (0.56 0.02 8.51) = 0.322% HB2 LEU 35 - HN ASN 29 9.27 +/- 0.16 0.878% * 0.7243% (0.68 0.02 0.02) = 0.010% HG LEU 35 - HN ASN 29 9.94 +/- 0.45 0.634% * 0.7243% (0.68 0.02 0.02) = 0.007% HB2 LEU 50 - HN ASN 29 11.42 +/- 0.52 0.259% * 1.0521% (0.99 0.02 0.02) = 0.004% HB3 MET 46 - HN ASN 29 11.89 +/- 0.33 0.193% * 0.5132% (0.48 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ASN 29 14.64 +/- 0.73 0.059% * 0.2280% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASN 29 15.67 +/- 0.62 0.039% * 0.2347% (0.22 0.02 0.02) = 0.000% HB VAL 82 - HN ASN 29 18.32 +/- 0.55 0.015% * 0.5970% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HN ASN 29 15.30 +/- 0.26 0.043% * 0.1673% (0.16 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASN 29 26.17 +/- 0.71 0.002% * 0.5547% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.111, support = 1.14, residual support = 2.15: HB2 ASP- 30 - HN LEU 28 4.95 +/- 0.13 55.109% * 28.4444% (0.19 1.93 3.65) = 58.948% kept HG2 MET 26 - HN LEU 28 6.20 +/- 0.60 16.714% * 64.7381% (0.52 1.60 0.65) = 40.690% HB2 ASP- 63 - HN LEU 28 6.06 +/- 0.86 21.015% * 0.2943% (0.19 0.02 6.58) = 0.233% HB2 ASP- 70 - HN LEU 28 7.44 +/- 0.58 5.418% * 0.2943% (0.19 0.02 0.02) = 0.060% HE2 LYS+ 33 - HN LEU 28 9.83 +/- 1.13 1.104% * 1.0561% (0.67 0.02 0.02) = 0.044% HD3 LYS+ 33 - HN LEU 28 10.84 +/- 0.68 0.522% * 1.0561% (0.67 0.02 0.02) = 0.021% HE3 LYS+ 58 - HN LEU 28 15.17 +/- 1.22 0.073% * 1.0561% (0.67 0.02 0.02) = 0.003% HB2 PHE 51 - HN LEU 28 17.09 +/- 0.60 0.033% * 1.0013% (0.64 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 28 22.53 +/- 0.55 0.006% * 0.6847% (0.44 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 28 25.55 +/- 0.49 0.003% * 0.3973% (0.25 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 28 41.13 +/- 9.08 0.001% * 0.9771% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1734 (0.85, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.673, support = 3.0, residual support = 2.99: QD1 LEU 68 - HN SER 27 4.37 +/- 0.18 92.517% * 95.1863% (0.67 3.00 2.99) = 99.972% kept HG LEU 71 - HN SER 27 7.61 +/- 0.30 3.482% * 0.2902% (0.31 0.02 0.02) = 0.011% QD1 LEU 7 - HN SER 27 8.04 +/- 0.33 2.478% * 0.2902% (0.31 0.02 0.02) = 0.008% QD1 LEU 50 - HN SER 27 10.72 +/- 0.27 0.436% * 0.4447% (0.47 0.02 0.02) = 0.002% QD1 ILE 9 - HN SER 27 11.91 +/- 0.65 0.250% * 0.6248% (0.66 0.02 0.02) = 0.002% QD2 LEU 37 - HN SER 27 11.84 +/- 0.70 0.247% * 0.6124% (0.65 0.02 0.02) = 0.002% QG2 ILE 79 - HN SER 27 10.99 +/- 0.25 0.376% * 0.3927% (0.42 0.02 0.02) = 0.002% QG2 ILE 9 - HN SER 27 13.09 +/- 0.27 0.131% * 0.5806% (0.62 0.02 0.02) = 0.001% QG2 VAL 39 - HN SER 27 15.47 +/- 0.28 0.048% * 0.5616% (0.60 0.02 0.02) = 0.000% QG1 VAL 84 - HN SER 27 17.94 +/- 0.51 0.020% * 0.5976% (0.63 0.02 0.02) = 0.000% QG2 VAL 84 - HN SER 27 18.70 +/- 0.41 0.016% * 0.4188% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 0.0175, residual support = 0.0175: QB ALA 24 - HN SER 27 8.11 +/- 0.07 62.377% * 68.9064% (0.68 0.02 0.02) = 87.521% kept QD1 LEU 35 - HN SER 27 9.41 +/- 0.55 26.615% * 17.3354% (0.17 0.02 0.02) = 9.395% QD1 ILE 48 - HN SER 27 10.92 +/- 0.55 11.008% * 13.7582% (0.14 0.02 0.02) = 3.084% Distance limit 5.50 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 3.24, residual support = 43.5: HB3 LEU 68 - HN MET 26 4.96 +/- 0.50 93.501% * 95.5977% (0.49 3.24 43.56) = 99.951% kept QG2 THR 2 - HN MET 26 8.75 +/- 0.80 4.613% * 0.7042% (0.59 0.02 0.02) = 0.036% HB3 LYS+ 20 - HN MET 26 10.96 +/- 0.18 0.896% * 0.7835% (0.65 0.02 0.02) = 0.008% HG3 LYS+ 32 - HN MET 26 12.25 +/- 0.55 0.474% * 0.3047% (0.25 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN MET 26 13.65 +/- 0.30 0.244% * 0.5895% (0.49 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN MET 26 16.90 +/- 0.53 0.069% * 0.5895% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HN MET 26 15.11 +/- 0.41 0.135% * 0.2603% (0.22 0.02 0.02) = 0.000% QG2 THR 11 - HN MET 26 18.36 +/- 0.75 0.043% * 0.4924% (0.41 0.02 0.02) = 0.000% QG2 THR 14 - HN MET 26 20.25 +/- 1.24 0.025% * 0.6781% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.514, support = 0.0133, residual support = 3.44: HB3 LYS+ 69 - HN GLY 25 6.09 +/- 0.46 47.795% * 13.9002% (0.77 0.02 5.18) = 66.454% kept QD LYS+ 69 - HN GLY 25 6.29 +/- 0.20 38.836% * 5.6766% (0.32 0.02 5.18) = 22.051% QD LYS+ 21 - HN GLY 25 7.79 +/- 0.58 11.896% * 8.1003% (0.45 0.02 0.02) = 9.639% HD3 LYS+ 20 - HN GLY 25 13.07 +/- 0.65 0.526% * 15.3621% (0.85 0.02 0.02) = 0.808% HG LEU 61 - HN GLY 25 13.86 +/- 1.06 0.380% * 15.3621% (0.85 0.02 0.02) = 0.583% QG2 THR 10 - HN GLY 25 15.94 +/- 0.25 0.148% * 14.7123% (0.82 0.02 0.02) = 0.218% QD LYS+ 32 - HN GLY 25 14.25 +/- 0.50 0.299% * 4.6270% (0.26 0.02 0.02) = 0.138% HB3 LYS+ 58 - HN GLY 25 16.47 +/- 0.44 0.121% * 8.9340% (0.50 0.02 0.02) = 0.108% QD LYS+ 118 - HN GLY 25 70.04 +/- 7.74 0.000% * 13.3255% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 0.66 A, eliminated. Peak unassigned. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.67, support = 3.16, residual support = 11.4: HB3 LEU 68 - HN GLY 25 5.70 +/- 0.60 70.994% * 95.5024% (0.67 3.17 11.46) = 99.695% kept QG2 THR 2 - HN GLY 25 6.92 +/- 0.72 27.554% * 0.7195% (0.80 0.02 0.02) = 0.292% HB3 LYS+ 20 - HN GLY 25 12.14 +/- 0.16 0.711% * 0.8005% (0.89 0.02 0.02) = 0.008% HG3 LYS+ 20 - HN GLY 25 14.88 +/- 0.29 0.212% * 0.6023% (0.67 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN GLY 25 14.54 +/- 0.64 0.246% * 0.3113% (0.35 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN GLY 25 17.69 +/- 0.36 0.076% * 0.6023% (0.67 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 25 15.94 +/- 0.25 0.141% * 0.2659% (0.30 0.02 0.02) = 0.001% QG2 THR 11 - HN GLY 25 19.74 +/- 0.69 0.040% * 0.5031% (0.56 0.02 0.02) = 0.000% QG2 THR 14 - HN GLY 25 21.38 +/- 1.21 0.026% * 0.6928% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.31 A, kept. Peak 1739 (1.34, 8.13, 131.91 ppm): 11 chemical-shift based assignments, quality = 0.519, support = 0.0112, residual support = 0.0112: HB3 LEU 28 - HN GLY 25 10.45 +/- 0.28 39.681% * 12.7617% (0.92 0.02 0.02) = 56.189% kept HB3 LEU 7 - HN GLY 25 12.05 +/- 0.34 17.053% * 7.2411% (0.52 0.02 0.02) = 13.701% HB2 LYS+ 20 - HN GLY 25 13.62 +/- 0.22 8.137% * 12.7617% (0.92 0.02 0.02) = 11.522% HG LEU 28 - HN GLY 25 11.91 +/- 0.90 19.478% * 2.2399% (0.16 0.02 0.02) = 4.841% QG2 THR 10 - HN GLY 25 15.94 +/- 0.25 3.160% * 11.6627% (0.84 0.02 0.02) = 4.089% HG2 LYS+ 20 - HN GLY 25 14.21 +/- 0.46 6.309% * 5.2581% (0.38 0.02 0.02) = 3.681% HB3 LEU 35 - HN GLY 25 15.99 +/- 0.29 3.099% * 10.6831% (0.77 0.02 0.02) = 3.674% HG3 LYS+ 58 - HN GLY 25 16.51 +/- 0.97 2.694% * 6.2256% (0.45 0.02 0.02) = 1.861% HG3 ARG+ 47 - HN GLY 25 22.82 +/- 0.34 0.367% * 10.2415% (0.74 0.02 0.02) = 0.417% QG LYS+ 109 - HN GLY 25 44.65 +/- 8.08 0.022% * 10.2415% (0.74 0.02 0.02) = 0.025% QG LYS+ 120 - HN GLY 25 75.56 +/- 7.71 0.000% * 10.6831% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 4.85, residual support = 11.5: QD1 LEU 68 - HN GLY 25 5.06 +/- 0.36 85.016% * 97.2908% (0.88 4.85 11.46) = 99.949% kept QD1 LEU 7 - HN GLY 25 7.32 +/- 0.16 9.730% * 0.3239% (0.71 0.02 0.02) = 0.038% QD1 LEU 50 - HN GLY 25 10.13 +/- 0.26 1.376% * 0.4009% (0.88 0.02 0.02) = 0.007% HG LEU 71 - HN GLY 25 9.09 +/- 0.26 2.686% * 0.0839% (0.18 0.02 0.02) = 0.003% QD1 ILE 9 - HN GLY 25 12.90 +/- 0.70 0.347% * 0.3078% (0.67 0.02 0.02) = 0.001% QG2 ILE 79 - HN GLY 25 11.91 +/- 0.33 0.523% * 0.1308% (0.29 0.02 0.02) = 0.001% QD2 LEU 37 - HN GLY 25 15.36 +/- 0.66 0.119% * 0.4154% (0.91 0.02 0.02) = 0.001% QG2 ILE 9 - HN GLY 25 14.79 +/- 0.24 0.143% * 0.2571% (0.56 0.02 0.02) = 0.000% QG2 VAL 39 - HN GLY 25 18.84 +/- 0.33 0.033% * 0.2399% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLY 25 21.48 +/- 0.74 0.015% * 0.2742% (0.60 0.02 0.02) = 0.000% QG2 VAL 84 - HN GLY 25 22.42 +/- 0.41 0.012% * 0.1446% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 25 54.40 +/- 7.11 0.000% * 0.1308% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (0.87, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 1.49, residual support = 28.9: QD1 LEU 68 - HN ALA 24 5.29 +/- 0.27 70.784% * 91.1721% (0.39 1.50 29.10) = 99.236% kept QD1 LEU 7 - HN ALA 24 6.29 +/- 0.31 25.957% * 1.7380% (0.56 0.02 0.02) = 0.694% QD1 LEU 50 - HN ALA 24 9.49 +/- 0.27 2.154% * 1.7380% (0.56 0.02 0.02) = 0.058% QD1 ILE 9 - HN ALA 24 11.94 +/- 0.76 0.580% * 0.7290% (0.24 0.02 0.02) = 0.007% QD2 LEU 37 - HN ALA 24 15.43 +/- 0.87 0.127% * 1.3551% (0.44 0.02 0.02) = 0.003% QG2 ILE 9 - HN ALA 24 14.02 +/- 0.25 0.208% * 0.5473% (0.18 0.02 0.02) = 0.002% QG2 VAL 38 - HN ALA 24 15.05 +/- 0.30 0.136% * 0.5473% (0.18 0.02 0.02) = 0.001% QG2 VAL 39 - HN ALA 24 18.64 +/- 0.28 0.037% * 0.4930% (0.16 0.02 0.02) = 0.000% QG1 VAL 84 - HN ALA 24 21.53 +/- 0.78 0.016% * 0.6048% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - HN ALA 24 54.35 +/- 6.59 0.000% * 1.0755% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.326, support = 0.0114, residual support = 8.8: HB3 LYS+ 69 - HN ALA 24 6.56 +/- 0.35 28.831% * 16.7369% (0.57 0.02 15.46) = 56.891% kept QD LYS+ 21 - HN ALA 24 5.83 +/- 0.42 57.453% * 3.7345% (0.13 0.02 0.02) = 25.297% QD LYS+ 69 - HN ALA 24 7.59 +/- 0.24 11.677% * 10.8513% (0.37 0.02 15.46) = 14.939% HD3 LYS+ 20 - HN ALA 24 12.08 +/- 0.62 0.782% * 16.6257% (0.57 0.02 0.02) = 1.533% HG LEU 61 - HN ALA 24 14.12 +/- 0.94 0.309% * 16.6257% (0.57 0.02 0.02) = 0.605% QG2 THR 10 - HN ALA 24 14.71 +/- 0.24 0.222% * 14.5405% (0.50 0.02 0.02) = 0.380% HG3 LYS+ 34 - HN ALA 24 12.65 +/- 0.78 0.598% * 2.9377% (0.10 0.02 0.02) = 0.207% HB3 LYS+ 58 - HN ALA 24 16.08 +/- 0.34 0.129% * 9.7829% (0.34 0.02 0.02) = 0.148% QD LYS+ 118 - HN ALA 24 70.03 +/- 7.19 0.000% * 8.1649% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.06 A, eliminated. Peak unassigned. Peak 1743 (2.21, 8.00, 125.97 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 GLU- 3 - HN ALA 24 5.01 +/- 1.22 32.733% * 8.1524% (0.30 0.02 18.98) = 32.222% HG3 GLU- 3 - HN ALA 24 4.84 +/- 0.59 27.772% * 8.1524% (0.30 0.02 18.98) = 27.338% HG2 PRO 23 - HN ALA 24 5.67 +/- 0.08 10.720% * 13.4411% (0.50 0.02 14.18) = 17.399% HB2 MET 26 - HN ALA 24 5.23 +/- 0.29 17.066% * 6.9470% (0.26 0.02 20.58) = 14.316% HG LEU 68 - HN ALA 24 6.91 +/- 0.99 6.193% * 6.9470% (0.26 0.02 29.10) = 5.195% HB2 LEU 68 - HN ALA 24 6.47 +/- 0.76 5.465% * 5.2856% (0.20 0.02 29.10) = 3.488% HG3 GLU- 19 - HN ALA 24 15.37 +/- 0.53 0.029% * 5.2856% (0.20 0.02 0.02) = 0.018% HG3 GLU- 36 - HN ALA 24 19.56 +/- 0.79 0.007% * 15.1885% (0.56 0.02 0.02) = 0.013% HG2 GLN 49 - HN ALA 24 19.48 +/- 0.34 0.007% * 10.0240% (0.37 0.02 0.02) = 0.008% HG2 MET 46 - HN ALA 24 20.90 +/- 0.47 0.005% * 2.3908% (0.09 0.02 0.02) = 0.001% QG GLU- 89 - HN ALA 24 27.79 +/- 0.64 0.001% * 6.9470% (0.26 0.02 0.02) = 0.001% QG GLU- 94 - HN ALA 24 31.26 +/- 2.71 0.000% * 4.3083% (0.16 0.02 0.02) = 0.000% QG GLU- 101 - HN ALA 24 32.53 +/- 4.22 0.000% * 3.8638% (0.14 0.02 0.02) = 0.000% QG GLU- 98 - HN ALA 24 31.26 +/- 3.08 0.000% * 3.0665% (0.11 0.02 0.02) = 0.000% Peak unassigned. Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 3.14, residual support = 19.0: HA1 GLY 25 - HN ALA 24 5.24 +/- 0.08 99.774% * 98.1081% (0.53 3.14 19.01) = 100.000% kept HA LYS+ 34 - HN ALA 24 14.56 +/- 0.29 0.219% * 0.0916% (0.08 0.02 0.02) = 0.000% HB2 SER 45 - HN ALA 24 26.91 +/- 0.29 0.005% * 0.4381% (0.37 0.02 0.02) = 0.000% HA THR 106 - HN ALA 24 42.45 +/- 6.86 0.001% * 0.5656% (0.48 0.02 0.02) = 0.000% HB THR 106 - HN ALA 24 41.77 +/- 6.82 0.001% * 0.2310% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN ALA 24 82.97 +/- 8.23 0.000% * 0.5656% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 0.017, residual support = 0.017: HA ASP- 52 - HN TYR 22 14.93 +/- 0.43 77.322% * 47.2731% (0.56 0.02 0.02) = 84.924% kept HA ASP- 63 - HN TYR 22 18.72 +/- 0.28 20.172% * 29.2518% (0.34 0.02 0.02) = 13.710% HA ASN 88 - HN TYR 22 26.52 +/- 0.84 2.506% * 23.4751% (0.28 0.02 0.02) = 1.367% Distance limit 5.50 A violated in 20 structures by 9.43 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.556, support = 3.97, residual support = 109.8: HA PRO 23 - HN TYR 22 4.91 +/- 0.05 75.477% * 97.2259% (0.56 3.98 109.97) = 99.867% kept HA LYS+ 20 - HN TYR 22 5.93 +/- 0.05 24.376% * 0.3993% (0.45 0.02 47.13) = 0.132% HB THR 11 - HN TYR 22 18.60 +/- 0.45 0.026% * 0.3811% (0.43 0.02 0.02) = 0.000% HB THR 10 - HN TYR 22 15.43 +/- 0.32 0.079% * 0.0675% (0.08 0.02 0.02) = 0.000% HA THR 41 - HN TYR 22 21.19 +/- 1.06 0.013% * 0.2427% (0.28 0.02 0.02) = 0.000% HA SER 45 - HN TYR 22 22.87 +/- 0.28 0.007% * 0.3811% (0.43 0.02 0.02) = 0.000% HA THR 14 - HN TYR 22 21.13 +/- 0.68 0.012% * 0.1539% (0.18 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 22 26.44 +/- 0.99 0.003% * 0.3621% (0.41 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 22 29.50 +/- 1.05 0.002% * 0.3025% (0.34 0.02 0.02) = 0.000% HA ASP- 90 - HN TYR 22 26.61 +/- 1.01 0.003% * 0.0873% (0.10 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 22 30.86 +/- 3.55 0.002% * 0.1539% (0.18 0.02 0.02) = 0.000% HA MET 96 - HN TYR 22 32.45 +/- 2.41 0.001% * 0.2427% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1747 (4.36, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.509, support = 3.35, residual support = 6.4: HA VAL 4 - HN TYR 22 5.02 +/- 0.23 97.318% * 97.5384% (0.51 3.35 6.40) = 99.990% kept HB2 SER 67 - HN TYR 22 10.95 +/- 0.54 0.970% * 0.6261% (0.55 0.02 0.02) = 0.006% HA LYS+ 69 - HN TYR 22 10.55 +/- 0.30 1.190% * 0.1618% (0.14 0.02 0.02) = 0.002% HA ASN 29 - HN TYR 22 14.25 +/- 0.10 0.192% * 0.2435% (0.21 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 22 18.23 +/- 0.14 0.044% * 0.4958% (0.43 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 22 16.02 +/- 0.26 0.096% * 0.2002% (0.18 0.02 0.02) = 0.000% HA LYS+ 58 - HN TYR 22 18.46 +/- 0.26 0.041% * 0.3673% (0.32 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 22 14.87 +/- 0.25 0.149% * 0.1001% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 22 48.94 +/- 6.64 0.000% * 0.2667% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.53, residual support = 110.0: HD2 PRO 23 - HN TYR 22 4.71 +/- 0.07 99.975% * 99.6217% (0.55 6.53 109.97) = 100.000% kept HA1 GLY 40 - HN TYR 22 18.94 +/- 0.50 0.024% * 0.1663% (0.30 0.02 0.02) = 0.000% HB THR 106 - HN TYR 22 37.82 +/- 5.79 0.001% * 0.0704% (0.13 0.02 0.02) = 0.000% HA VAL 114 - HN TYR 22 61.26 +/- 7.11 0.000% * 0.1417% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 2.18, residual support = 19.7: HB2 TYR 5 - HN TYR 22 4.04 +/- 0.18 89.910% * 97.0954% (0.32 2.19 19.76) = 99.925% kept HB2 ASP- 6 - HN TYR 22 5.89 +/- 0.21 10.048% * 0.6453% (0.23 0.02 8.20) = 0.074% HG2 GLU- 36 - HN TYR 22 14.85 +/- 0.81 0.039% * 1.5556% (0.56 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 22 22.29 +/- 0.68 0.003% * 0.7037% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 2.69, residual support = 19.7: HB3 TYR 5 - HN TYR 22 4.49 +/- 0.26 73.743% * 95.9510% (0.54 2.70 19.76) = 99.801% kept HB3 ASP- 6 - HN TYR 22 5.55 +/- 0.35 22.069% * 0.5165% (0.39 0.02 8.20) = 0.161% HB3 ASP- 75 - HN TYR 22 7.68 +/- 0.68 3.461% * 0.6941% (0.52 0.02 0.02) = 0.034% QG MET 18 - HN TYR 22 10.11 +/- 0.29 0.586% * 0.3956% (0.30 0.02 0.02) = 0.003% QB ASN 29 - HN TYR 22 13.82 +/- 0.23 0.089% * 0.4560% (0.34 0.02 0.02) = 0.001% HB3 HIS 80 - HN TYR 22 15.29 +/- 0.29 0.048% * 0.7502% (0.57 0.02 0.02) = 0.001% QE LYS+ 99 - HN TYR 22 26.14 +/- 3.86 0.003% * 0.4864% (0.37 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 22 30.39 +/- 1.67 0.001% * 0.7502% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.548, support = 4.63, residual support = 47.1: HB3 LYS+ 20 - HN TYR 22 5.18 +/- 0.08 80.487% * 97.7541% (0.55 4.64 47.13) = 99.922% kept HB3 LEU 68 - HN TYR 22 7.65 +/- 0.23 7.926% * 0.4216% (0.55 0.02 0.02) = 0.042% HG3 LYS+ 20 - HN TYR 22 7.76 +/- 0.13 7.158% * 0.1796% (0.23 0.02 47.13) = 0.016% QG2 THR 2 - HN TYR 22 9.66 +/- 1.07 2.456% * 0.4368% (0.57 0.02 0.02) = 0.014% HG3 ARG+ 78 - HN TYR 22 11.95 +/- 0.60 0.557% * 0.4216% (0.55 0.02 0.02) = 0.003% QG2 THR 10 - HN TYR 22 10.88 +/- 0.28 0.948% * 0.1482% (0.19 0.02 0.02) = 0.002% QG2 THR 14 - HN TYR 22 15.71 +/- 1.20 0.117% * 0.4359% (0.57 0.02 0.02) = 0.001% QG2 THR 11 - HN TYR 22 14.93 +/- 0.71 0.149% * 0.1348% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN TYR 22 14.09 +/- 0.34 0.202% * 0.0674% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1752 (0.99, 7.79, 116.23 ppm): 6 chemical-shift based assignments, quality = 0.259, support = 1.96, residual support = 0.912: QG2 VAL 43 - HN LEU 37 4.85 +/- 0.21 47.334% * 44.0323% (0.49 3.69 1.72) = 53.068% kept QG1 VAL 38 - HN LEU 37 5.15 +/- 0.18 33.398% * 54.9875% (0.53 4.28 102.78) = 46.760% QG1 VAL 43 - HN LEU 37 6.33 +/- 0.79 11.465% * 0.3116% (0.64 0.02 1.72) = 0.091% QG2 THR 41 - HN LEU 37 6.68 +/- 0.37 7.579% * 0.4188% (0.86 0.02 0.02) = 0.081% QG2 THR 62 - HN LEU 37 12.04 +/- 0.70 0.215% * 0.0795% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 37 24.86 +/- 4.96 0.009% * 0.1703% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 7.31, residual support = 79.3: QD1 LEU 35 - HN GLU- 36 4.58 +/- 0.17 98.495% * 99.5972% (0.39 7.31 79.28) = 99.994% kept QD2 LEU 68 - HN GLU- 36 9.23 +/- 0.18 1.505% * 0.4028% (0.57 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1754 (0.91, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 2.05, residual support = 29.7: QG1 VAL 39 - HN LEU 35 5.35 +/- 0.23 36.955% * 96.9136% (0.98 2.07 30.00) = 99.099% kept QD1 LEU 37 - HN LEU 35 5.55 +/- 0.80 33.981% * 0.5400% (0.57 0.02 0.02) = 0.508% QG2 VAL 38 - HN LEU 35 5.60 +/- 0.28 27.525% * 0.4643% (0.49 0.02 31.50) = 0.354% QG1 VAL 73 - HN LEU 35 9.22 +/- 0.57 1.490% * 0.9349% (0.98 0.02 0.02) = 0.039% QG1 VAL 97 - HN LEU 35 17.88 +/- 3.43 0.048% * 0.9349% (0.98 0.02 0.02) = 0.001% QG1 VAL 114 - HN LEU 35 46.02 +/- 5.66 0.000% * 0.2123% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.04 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 3.91, residual support = 3.66: QG2 VAL 43 - HN LEU 35 4.76 +/- 0.28 65.070% * 98.9124% (0.84 3.92 3.66) = 99.886% kept QG1 VAL 38 - HN LEU 35 5.64 +/- 0.28 24.508% * 0.1681% (0.28 0.02 31.50) = 0.064% QG1 VAL 43 - HN LEU 35 6.77 +/- 0.44 8.017% * 0.2269% (0.38 0.02 3.66) = 0.028% QG2 THR 41 - HN LEU 35 8.32 +/- 0.41 2.397% * 0.5993% (0.99 0.02 0.02) = 0.022% QG2 THR 106 - HN LEU 35 26.57 +/- 4.89 0.007% * 0.0933% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1756 (1.34, 8.06, 118.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 9.14, residual support = 209.4: O HB3 LEU 35 - HN LEU 35 3.39 +/- 0.06 96.849% * 98.2041% (0.84 9.14 209.38) = 99.995% kept HG2 LYS+ 20 - HN LEU 35 6.70 +/- 0.54 1.782% * 0.1057% (0.41 0.02 0.02) = 0.002% HB2 LYS+ 20 - HN LEU 35 8.14 +/- 0.29 0.519% * 0.2566% (1.00 0.02 0.02) = 0.001% HB3 LEU 28 - HN LEU 35 10.02 +/- 0.39 0.152% * 0.2566% (1.00 0.02 0.02) = 0.000% HB3 LEU 7 - HN LEU 35 9.71 +/- 0.66 0.194% * 0.1456% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 35 10.49 +/- 0.23 0.112% * 0.2345% (0.91 0.02 0.02) = 0.000% HG LEU 28 - HN LEU 35 8.92 +/- 0.81 0.357% * 0.0450% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LEU 35 13.20 +/- 0.35 0.028% * 0.2059% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LEU 35 16.68 +/- 0.92 0.007% * 0.1252% (0.49 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 35 36.04 +/- 6.48 0.000% * 0.2059% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 66.57 +/- 6.64 0.000% * 0.2148% (0.84 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.486, support = 7.65, residual support = 82.4: HD3 LYS+ 34 - HN LEU 35 4.44 +/- 0.04 70.601% * 96.9793% (0.49 7.65 82.50) = 99.885% kept HG2 LYS+ 34 - HN LEU 35 5.38 +/- 0.12 22.467% * 0.2140% (0.41 0.02 82.50) = 0.070% HB3 LEU 37 - HN LEU 35 6.73 +/- 0.23 5.967% * 0.4669% (0.90 0.02 0.02) = 0.041% QG2 THR 10 - HN LEU 35 10.49 +/- 0.23 0.409% * 0.3658% (0.70 0.02 0.02) = 0.002% HB VAL 73 - HN LEU 35 12.21 +/- 0.55 0.170% * 0.3576% (0.69 0.02 0.02) = 0.001% HB3 GLN 49 - HN LEU 35 13.33 +/- 0.24 0.097% * 0.3158% (0.61 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 35 11.78 +/- 0.30 0.205% * 0.1298% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 35 16.02 +/- 0.52 0.033% * 0.4760% (0.91 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 35 16.16 +/- 0.49 0.031% * 0.3368% (0.65 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 35 18.69 +/- 0.80 0.013% * 0.1159% (0.22 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 35 20.94 +/- 1.03 0.007% * 0.0803% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 35 52.07 +/- 6.57 0.000% * 0.0912% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 35 67.51 +/- 6.92 0.000% * 0.0705% (0.14 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.565, support = 3.98, residual support = 51.6: HB3 GLU- 36 - HN LEU 35 5.30 +/- 0.45 50.230% * 61.3957% (0.87 6.11 79.28) = 65.152% kept HB2 LYS+ 33 - HN LEU 35 5.41 +/- 0.20 43.487% * 37.9143% (0.99 3.30 11.36) = 34.832% HB2 MET 46 - HN LEU 35 8.17 +/- 0.19 3.654% * 0.1311% (0.57 0.02 0.02) = 0.010% HB3 MET 26 - HN LEU 35 9.30 +/- 0.47 1.751% * 0.0790% (0.34 0.02 0.02) = 0.003% HG3 PRO 23 - HN LEU 35 11.01 +/- 0.32 0.622% * 0.2009% (0.87 0.02 0.02) = 0.003% HB2 GLU- 19 - HN LEU 35 13.30 +/- 0.23 0.199% * 0.0578% (0.25 0.02 0.02) = 0.000% HG2 PRO 17 - HN LEU 35 18.19 +/- 0.29 0.030% * 0.1855% (0.80 0.02 0.02) = 0.000% QG MET 102 - HN LEU 35 21.23 +/- 4.52 0.027% * 0.0357% (0.15 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 9 structures by 0.30 A, kept and volume modified. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.11, residual support = 79.3: HG2 GLU- 36 - HN LEU 35 4.45 +/- 0.71 99.451% * 99.3770% (0.92 6.11 79.28) = 99.999% kept HB2 TYR 5 - HN LEU 35 11.93 +/- 0.34 0.359% * 0.0979% (0.28 0.02 0.02) = 0.000% HB2 ASP- 6 - HN LEU 35 14.32 +/- 0.24 0.120% * 0.2558% (0.73 0.02 0.02) = 0.000% QB ASN 88 - HN LEU 35 15.73 +/- 0.71 0.070% * 0.2692% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 7.68, residual support = 233.5: HE2 LYS+ 34 - HN LYS+ 34 4.31 +/- 0.87 99.797% * 98.9958% (0.79 7.68 233.55) = 99.999% kept HD2 ARG+ 47 - HN LYS+ 34 14.35 +/- 0.99 0.157% * 0.2869% (0.88 0.02 0.02) = 0.000% HB2 PHE 91 - HN LYS+ 34 19.44 +/- 0.74 0.021% * 0.2850% (0.88 0.02 0.02) = 0.000% HB2 ASN 12 - HN LYS+ 34 18.96 +/- 0.60 0.023% * 0.2579% (0.79 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 34 34.41 +/- 6.79 0.001% * 0.1744% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 0.335, residual support = 0.335: HB3 ASP- 30 - HN LYS+ 34 5.52 +/- 0.18 99.336% * 91.1671% (0.88 0.34 0.34) = 99.964% kept HB3 ASP- 63 - HN LYS+ 34 13.08 +/- 0.40 0.570% * 5.4362% (0.88 0.02 0.02) = 0.034% QB MET 96 - HN LYS+ 34 21.05 +/- 2.72 0.045% * 2.4426% (0.40 0.02 0.02) = 0.001% QB ASP- 15 - HN LYS+ 34 19.69 +/- 0.52 0.049% * 0.9542% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.545, support = 6.73, residual support = 45.3: HE2 LYS+ 32 - HN LYS+ 33 5.13 +/- 0.93 50.406% * 97.6505% (0.55 6.76 45.48) = 99.603% kept QB ASN 29 - HN LYS+ 33 5.10 +/- 0.12 49.070% * 0.3978% (0.75 0.02 0.02) = 0.395% QE LYS+ 99 - HN LYS+ 33 18.81 +/- 4.71 0.088% * 0.3814% (0.72 0.02 0.02) = 0.001% HB3 ASP- 70 - HN LYS+ 33 15.24 +/- 0.73 0.070% * 0.3272% (0.62 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 33 16.73 +/- 0.30 0.040% * 0.3640% (0.69 0.02 0.02) = 0.000% HB3 TYR 5 - HN LYS+ 33 13.01 +/- 0.24 0.183% * 0.0735% (0.14 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 33 14.74 +/- 0.34 0.088% * 0.1470% (0.28 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 33 18.02 +/- 0.64 0.027% * 0.2318% (0.44 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 33 22.14 +/- 5.02 0.020% * 0.3081% (0.58 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LYS+ 33 23.01 +/- 2.16 0.008% * 0.1188% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.24 A, kept and volume modified. Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.42, support = 6.13, residual support = 111.0: HE2 LYS+ 32 - HN LYS+ 32 5.28 +/- 0.40 48.038% * 74.3247% (0.57 8.26 149.61) = 74.192% kept QB ASN 29 - HN LYS+ 32 5.21 +/- 0.09 50.772% * 24.4597% (0.78 1.97 8.51) = 25.805% HB3 ASP- 70 - HN LYS+ 32 13.05 +/- 0.75 0.218% * 0.2038% (0.64 0.02 0.02) = 0.001% HB3 TYR 5 - HN LYS+ 32 11.19 +/- 0.19 0.522% * 0.0458% (0.14 0.02 0.02) = 0.000% HB3 HIS 80 - HN LYS+ 32 12.99 +/- 0.32 0.216% * 0.0916% (0.29 0.02 0.02) = 0.000% HB3 ASP- 6 - HN LYS+ 32 15.35 +/- 0.17 0.078% * 0.2267% (0.71 0.02 0.02) = 0.000% QE LYS+ 99 - HN LYS+ 32 19.79 +/- 4.45 0.074% * 0.2375% (0.75 0.02 0.02) = 0.000% HB3 ASP- 75 - HN LYS+ 32 16.22 +/- 0.58 0.057% * 0.1444% (0.45 0.02 0.02) = 0.000% QB MET 102 - HN LYS+ 32 23.24 +/- 4.80 0.016% * 0.1919% (0.60 0.02 0.02) = 0.000% HB3 ASP- 93 - HN LYS+ 32 22.88 +/- 2.17 0.009% * 0.0740% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.09 A, kept. Peak 1764 (0.65, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 0.0115, residual support = 5.64: QD1 LEU 31 - HN LYS+ 33 5.84 +/- 0.22 58.761% * 43.7047% (0.83 0.02 9.84) = 57.304% kept QD1 ILE 48 - HN LYS+ 33 6.23 +/- 0.41 40.662% * 46.9258% (0.89 0.02 0.02) = 42.576% QB ALA 24 - HN LYS+ 33 12.58 +/- 0.19 0.577% * 9.3695% (0.18 0.02 0.02) = 0.121% Distance limit 5.50 A violated in 18 structures by 0.34 A, eliminated. Peak unassigned. Peak 1765 (1.30, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 2.83, residual support = 9.84: HB3 LEU 31 - HN LYS+ 33 4.92 +/- 0.29 93.397% * 95.1038% (0.72 2.83 9.84) = 99.957% kept HG12 ILE 48 - HN LYS+ 33 8.75 +/- 0.29 3.296% * 0.8227% (0.88 0.02 0.02) = 0.031% HG13 ILE 79 - HN LYS+ 33 10.51 +/- 0.53 1.102% * 0.3763% (0.40 0.02 0.02) = 0.005% HG2 LYS+ 20 - HN LYS+ 33 10.08 +/- 0.59 1.388% * 0.1470% (0.16 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 33 13.18 +/- 0.22 0.266% * 0.6756% (0.73 0.02 0.02) = 0.002% QG LYS+ 21 - HN LYS+ 33 13.56 +/- 0.38 0.223% * 0.7748% (0.83 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN LYS+ 33 14.50 +/- 0.34 0.149% * 0.5765% (0.62 0.02 0.02) = 0.001% QG LYS+ 99 - HN LYS+ 33 19.10 +/- 4.55 0.163% * 0.3763% (0.40 0.02 0.02) = 0.001% QG LYS+ 92 - HN LYS+ 33 21.68 +/- 1.57 0.017% * 0.8319% (0.89 0.02 0.02) = 0.000% QB ALA 116 - HN LYS+ 33 51.70 +/- 7.03 0.000% * 0.3150% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 7.99, residual support = 111.9: QD2 LEU 31 - HN LYS+ 32 3.81 +/- 0.27 100.000% *100.0000% (0.93 7.99 111.89) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 0.02: HA LEU 50 - HN LEU 31 11.93 +/- 0.31 99.992% * 88.1411% (0.21 0.02 0.02) = 99.999% kept HA LEU 50 - HN ARG+ 115 61.18 +/- 7.38 0.008% * 11.8589% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 6.43 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 0.0103, residual support = 0.0103: HA2 GLY 25 - HN LEU 31 9.64 +/- 0.22 41.915% * 38.9909% (0.80 0.02 0.02) = 51.581% kept HA ALA 24 - HN LEU 31 9.13 +/- 0.25 57.831% * 26.4284% (0.54 0.02 0.02) = 48.238% HD3 PRO 17 - HN LEU 31 22.68 +/- 0.43 0.252% * 22.7219% (0.46 0.02 0.02) = 0.180% HD3 PRO 17 - HN ARG+ 115 56.52 +/- 8.40 0.002% * 3.0571% (0.06 0.02 0.02) = 0.000% HA2 GLY 25 - HN ARG+ 115 67.63 +/- 9.65 0.001% * 5.2460% (0.11 0.02 0.02) = 0.000% HA ALA 24 - HN ARG+ 115 66.24 +/- 8.15 0.001% * 3.5558% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.656, support = 0.0133, residual support = 0.223: HD3 LYS+ 34 - HN ASP- 30 6.90 +/- 0.21 58.102% * 12.1921% (0.99 0.02 0.34) = 66.528% kept HG2 LYS+ 34 - HN ASP- 30 8.29 +/- 0.66 20.541% * 11.8713% (0.96 0.02 0.34) = 22.901% HB VAL 73 - HN ASP- 30 10.33 +/- 0.52 5.459% * 12.0574% (0.98 0.02 0.02) = 6.182% QD LYS+ 66 - HN ASP- 30 9.82 +/- 0.49 7.473% * 1.6648% (0.13 0.02 0.02) = 1.168% HB2 LEU 7 - HN ASP- 30 11.87 +/- 0.34 2.273% * 3.4201% (0.28 0.02 0.02) = 0.730% HB3 LEU 37 - HN ASP- 30 12.10 +/- 0.29 2.003% * 3.7967% (0.31 0.02 0.02) = 0.714% HG LEU 7 - HN ASP- 30 11.54 +/- 0.41 2.755% * 1.8980% (0.15 0.02 0.02) = 0.491% HB3 LYS+ 58 - HN ASP- 30 15.82 +/- 0.65 0.417% * 11.8632% (0.96 0.02 0.02) = 0.465% QG2 THR 10 - HN ASP- 30 14.99 +/- 0.26 0.559% * 8.0827% (0.65 0.02 0.02) = 0.425% HB2 ARG+ 47 - HN ASP- 30 15.99 +/- 0.48 0.382% * 10.2747% (0.83 0.02 0.02) = 0.369% QD LYS+ 92 - HN ASP- 30 24.35 +/- 1.72 0.035% * 8.4497% (0.68 0.02 0.02) = 0.028% QD LYS+ 119 - HN ASP- 30 66.95 +/- 8.51 0.000% * 6.4718% (0.52 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 30 70.98 +/- 8.80 0.000% * 7.9576% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1770 (0.62, 8.07, 122.20 ppm): 3 chemical-shift based assignments, quality = 0.247, support = 0.744, residual support = 2.34: QD2 LEU 68 - HN ASP- 30 4.64 +/- 0.57 94.854% * 86.5271% (0.25 0.75 2.34) = 99.655% kept QD1 LEU 35 - HN ASP- 30 8.11 +/- 0.33 4.278% * 4.8911% (0.52 0.02 0.02) = 0.254% QB ALA 24 - HN ASP- 30 10.43 +/- 0.11 0.868% * 8.5818% (0.92 0.02 0.02) = 0.090% Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.17, residual support = 26.2: HB3 ASP- 44 - HN MET 46 5.27 +/- 0.23 97.092% * 99.3648% (1.00 4.17 26.18) = 99.996% kept HB2 ASP- 90 - HN MET 46 13.27 +/- 1.22 0.472% * 0.4142% (0.87 0.02 0.02) = 0.002% QB MET 96 - HN MET 46 11.86 +/- 2.78 2.212% * 0.0737% (0.15 0.02 0.02) = 0.002% QG MET 18 - HN MET 46 14.68 +/- 0.64 0.225% * 0.1474% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.17, residual support = 26.2: HB2 ASP- 44 - HN MET 46 5.39 +/- 0.17 98.831% * 98.5783% (0.57 4.17 26.18) = 99.998% kept HB2 ASP- 93 - HN MET 46 12.86 +/- 2.27 1.042% * 0.1462% (0.18 0.02 0.02) = 0.002% QB ASP- 105 - HN MET 46 23.89 +/- 4.61 0.116% * 0.2082% (0.25 0.02 0.02) = 0.000% HB2 ASP- 75 - HN MET 46 24.93 +/- 0.52 0.010% * 0.7241% (0.87 0.02 0.02) = 0.000% QB ASP- 112 - HN MET 46 41.06 +/- 6.44 0.001% * 0.3432% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.95, residual support = 86.4: HD3 ARG+ 47 - HN MET 46 4.18 +/- 0.18 97.414% * 98.6276% (0.90 4.95 86.41) = 99.990% kept HE3 LYS+ 32 - HN MET 46 8.90 +/- 1.15 2.076% * 0.4104% (0.92 0.02 0.02) = 0.009% HB3 PHE 91 - HN MET 46 10.41 +/- 0.68 0.453% * 0.2697% (0.61 0.02 0.02) = 0.001% HB2 TYR 100 - HN MET 46 16.52 +/- 3.41 0.052% * 0.2517% (0.57 0.02 0.02) = 0.000% HB2 ASP- 52 - HN MET 46 22.35 +/- 0.41 0.004% * 0.4407% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.163, support = 0.0103, residual support = 0.0103: HE2 LYS+ 58 - HN ARG+ 47 17.50 +/- 0.61 34.360% * 40.4213% (0.32 0.02 0.02) = 51.420% kept HE2 LYS+ 34 - HN ARG+ 47 15.79 +/- 0.63 63.066% * 19.1574% (0.15 0.02 0.02) = 44.730% HB2 TYR 107 - HN ARG+ 47 31.26 +/- 5.79 2.573% * 40.4213% (0.32 0.02 0.02) = 3.851% Distance limit 5.50 A violated in 20 structures by 12.00 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 0.0159, residual support = 0.0159: HB2 LEU 61 - HN SER 45 11.64 +/- 0.47 70.696% * 16.6440% (0.63 0.02 0.02) = 79.584% kept QG2 THR 10 - HN SER 45 14.56 +/- 0.19 18.590% * 5.8124% (0.22 0.02 0.02) = 7.308% HD2 LYS+ 20 - HN SER 45 18.32 +/- 0.61 4.722% * 21.0180% (0.79 0.02 0.02) = 6.713% HB3 LYS+ 66 - HN SER 45 21.55 +/- 0.51 1.775% * 21.7304% (0.82 0.02 0.02) = 2.608% HB3 LYS+ 58 - HN SER 45 19.37 +/- 0.65 3.380% * 10.5649% (0.40 0.02 0.02) = 2.415% QB GLU- 3 - HN SER 45 24.43 +/- 0.48 0.836% * 24.2303% (0.91 0.02 0.02) = 1.371% Distance limit 5.50 A violated in 20 structures by 6.14 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 3.9, residual support = 26.2: HB3 MET 46 - HN ASP- 44 5.48 +/- 0.09 94.664% * 97.8537% (0.40 3.90 26.18) = 99.983% kept HB2 LEU 35 - HN ASP- 44 9.74 +/- 0.42 3.077% * 0.3477% (0.28 0.02 0.02) = 0.012% HG LEU 35 - HN ASP- 44 11.90 +/- 0.41 0.920% * 0.3477% (0.28 0.02 0.02) = 0.003% HB2 LEU 61 - HN ASP- 44 11.80 +/- 0.54 0.987% * 0.1197% (0.10 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 44 15.54 +/- 0.22 0.182% * 0.1630% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 44 17.93 +/- 0.65 0.079% * 0.2156% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 44 20.05 +/- 0.74 0.040% * 0.2741% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 44 20.52 +/- 0.63 0.035% * 0.2394% (0.19 0.02 0.02) = 0.000% QB GLU- 3 - HN ASP- 44 23.43 +/- 0.54 0.016% * 0.4391% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 5.71, residual support = 45.4: HB2 ASP- 44 - HN SER 45 3.61 +/- 0.24 99.864% * 99.3533% (0.79 5.71 45.38) = 99.999% kept HB2 ASP- 93 - HN SER 45 12.94 +/- 2.45 0.132% * 0.3872% (0.88 0.02 0.02) = 0.001% HB3 PHE 51 - HN SER 45 19.62 +/- 0.32 0.004% * 0.2595% (0.59 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 3.75, residual support = 40.7: HB3 ASP- 44 - HN VAL 43 4.57 +/- 0.32 99.757% * 99.1304% (0.46 3.75 40.74) = 99.999% kept QB MET 96 - HN VAL 43 14.55 +/- 2.90 0.202% * 0.2373% (0.21 0.02 0.02) = 0.000% HB2 ASP- 90 - HN VAL 43 17.44 +/- 1.15 0.040% * 0.6323% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 3.57, residual support = 43.0: HB3 GLU- 36 - HN VAL 43 2.85 +/- 0.44 85.988% * 98.0770% (0.56 3.57 43.06) = 99.921% kept HB2 MET 46 - HN VAL 43 3.99 +/- 0.20 13.735% * 0.4766% (0.48 0.02 19.64) = 0.078% HB2 LYS+ 33 - HN VAL 43 7.82 +/- 0.54 0.272% * 0.5072% (0.51 0.02 0.02) = 0.002% HG3 PRO 23 - HN VAL 43 17.30 +/- 0.54 0.002% * 0.5494% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN VAL 43 16.55 +/- 0.63 0.003% * 0.1223% (0.12 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 43 23.37 +/- 0.48 0.000% * 0.2674% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.884, support = 4.95, residual support = 25.7: HB3 GLU- 36 - HN THR 42 3.86 +/- 0.45 69.711% * 98.6064% (0.89 4.95 25.75) = 99.848% kept HB2 MET 46 - HN THR 42 4.50 +/- 0.31 29.999% * 0.3454% (0.77 0.02 0.02) = 0.151% HB2 LYS+ 33 - HN THR 42 9.89 +/- 0.37 0.277% * 0.3676% (0.82 0.02 0.02) = 0.001% HG3 PRO 23 - HN THR 42 19.04 +/- 0.58 0.005% * 0.3982% (0.89 0.02 0.02) = 0.000% HG2 PRO 17 - HN THR 42 21.34 +/- 0.66 0.003% * 0.1938% (0.43 0.02 0.02) = 0.000% HB2 LEU 71 - HN THR 42 19.29 +/- 0.59 0.005% * 0.0886% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 5.0, residual support = 25.7: HG2 GLU- 36 - HN THR 42 5.00 +/- 0.34 99.950% * 98.9228% (0.40 5.00 25.75) = 100.000% kept HB2 TYR 5 - HN THR 42 20.27 +/- 0.65 0.024% * 0.8807% (0.88 0.02 0.02) = 0.000% HB3 PHE 51 - HN THR 42 20.14 +/- 0.54 0.025% * 0.1965% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 0.0194, residual support = 3.77: HG2 GLU- 36 - HN THR 41 5.95 +/- 0.76 96.522% * 34.2971% (0.84 0.02 3.88) = 97.142% kept QB ASN 88 - HN THR 41 11.23 +/- 0.74 3.348% * 28.3938% (0.70 0.02 0.02) = 2.790% HB2 ASP- 6 - HN THR 41 21.25 +/- 0.42 0.058% * 26.9790% (0.66 0.02 0.02) = 0.046% HB2 TYR 5 - HN THR 41 20.39 +/- 0.47 0.071% * 10.3301% (0.25 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 16 structures by 0.55 A, eliminated. Peak unassigned. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 0.0177, residual support = 0.0177: HG3 MET 26 - HN THR 41 16.77 +/- 0.58 88.927% * 48.3894% (0.55 0.02 0.02) = 88.277% kept HB3 ASP- 55 - HN THR 41 23.88 +/- 0.86 11.073% * 51.6106% (0.59 0.02 0.02) = 11.723% Distance limit 5.50 A violated in 20 structures by 11.27 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.221, support = 5.39, residual support = 31.5: HB3 LEU 35 - HN VAL 38 5.08 +/- 0.08 95.257% * 91.5236% (0.22 5.39 31.50) = 99.946% kept HB2 LYS+ 20 - HN VAL 38 9.30 +/- 0.50 2.693% * 0.8261% (0.54 0.02 0.02) = 0.026% QG2 THR 10 - HN VAL 38 11.06 +/- 0.34 0.910% * 1.2796% (0.83 0.02 0.02) = 0.013% HB3 LEU 7 - HN VAL 38 12.52 +/- 0.68 0.457% * 1.3620% (0.89 0.02 0.02) = 0.007% HG LEU 28 - HN VAL 38 13.30 +/- 0.88 0.326% * 0.9890% (0.64 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN VAL 38 14.44 +/- 0.36 0.182% * 1.2572% (0.82 0.02 0.02) = 0.003% HB3 LEU 28 - HN VAL 38 14.60 +/- 0.42 0.172% * 0.8261% (0.54 0.02 0.02) = 0.002% QG LYS+ 109 - HN VAL 38 33.94 +/- 5.71 0.003% * 1.2572% (0.82 0.02 0.02) = 0.000% QG LYS+ 119 - HN VAL 38 61.22 +/- 6.62 0.000% * 0.3396% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 38 64.26 +/- 6.21 0.000% * 0.3396% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.953, support = 6.78, residual support = 30.0: HA LEU 35 - HN VAL 39 4.58 +/- 0.20 99.811% * 98.9078% (0.95 6.78 30.00) = 100.000% kept HB THR 62 - HN VAL 39 15.42 +/- 0.82 0.072% * 0.3022% (0.99 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 39 16.33 +/- 0.49 0.050% * 0.1134% (0.37 0.02 0.02) = 0.000% HA MET 26 - HN VAL 39 16.79 +/- 0.27 0.042% * 0.0466% (0.15 0.02 0.02) = 0.000% HA LEU 71 - HN VAL 39 20.27 +/- 0.36 0.014% * 0.1355% (0.44 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 39 21.27 +/- 1.14 0.011% * 0.0466% (0.15 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 39 36.69 +/- 5.43 0.001% * 0.1955% (0.64 0.02 0.02) = 0.000% HA THR 111 - HN VAL 39 42.79 +/- 5.71 0.000% * 0.2524% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.306, support = 0.746, residual support = 5.39: QB ALA 81 - HN ILE 48 5.47 +/- 0.13 88.175% * 90.1594% (0.31 0.75 5.42) = 99.444% kept HB3 LEU 50 - HN ILE 48 8.71 +/- 0.22 5.573% * 4.4793% (0.57 0.02 0.02) = 0.312% QD2 LEU 71 - HN ILE 48 9.33 +/- 0.67 3.874% * 4.4793% (0.57 0.02 0.02) = 0.217% QG2 THR 10 - HN ILE 48 10.01 +/- 0.07 2.378% * 0.8820% (0.11 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 5.9, residual support = 78.0: HB3 HIS 80 - HN GLN 49 4.15 +/- 0.15 99.312% * 97.8958% (0.84 5.90 77.96) = 99.998% kept QB ASN 29 - HN GLN 49 12.32 +/- 0.37 0.151% * 0.3321% (0.84 0.02 0.02) = 0.001% HB3 TYR 5 - HN GLN 49 12.56 +/- 0.22 0.134% * 0.2543% (0.65 0.02 0.02) = 0.000% QG MET 18 - HN GLN 49 11.24 +/- 0.51 0.270% * 0.0923% (0.23 0.02 0.02) = 0.000% HB3 ASP- 6 - HN GLN 49 15.30 +/- 0.29 0.041% * 0.3503% (0.89 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLN 49 16.41 +/- 0.38 0.027% * 0.3670% (0.93 0.02 0.02) = 0.000% HB3 ASP- 93 - HN GLN 49 18.03 +/- 1.83 0.019% * 0.3093% (0.79 0.02 0.02) = 0.000% QE LYS+ 99 - HN GLN 49 19.35 +/- 2.63 0.014% * 0.3418% (0.87 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLN 49 16.12 +/- 0.90 0.032% * 0.0571% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 0.0194, residual support = 0.0194: HE2 LYS+ 32 - HN ILE 48 8.12 +/- 1.22 96.655% * 19.1010% (0.47 0.02 0.02) = 97.138% kept HB3 ASP- 70 - HN ILE 48 16.92 +/- 1.04 1.789% * 17.3217% (0.42 0.02 0.02) = 1.631% QB MET 102 - HN ILE 48 21.55 +/- 3.43 0.568% * 18.2301% (0.45 0.02 0.02) = 0.545% QB ASP- 105 - HN ILE 48 26.69 +/- 5.24 0.435% * 21.3932% (0.52 0.02 0.02) = 0.489% HB2 ASP- 75 - HN ILE 48 20.18 +/- 0.48 0.545% * 6.6324% (0.16 0.02 0.02) = 0.190% QB ASP- 112 - HN ILE 48 43.75 +/- 6.60 0.008% * 17.3217% (0.42 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 1789 (1.84, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.841, support = 4.93, residual support = 67.2: HB2 LEU 50 - HN GLN 49 5.56 +/- 0.36 39.651% * 97.5178% (0.84 4.94 67.35) = 99.726% kept QB LYS+ 32 - HN GLN 49 7.21 +/- 0.37 8.476% * 0.3819% (0.82 0.02 0.02) = 0.083% HG LEU 35 - HN GLN 49 7.07 +/- 0.75 11.351% * 0.1652% (0.35 0.02 0.02) = 0.048% HB VAL 82 - HN GLN 49 8.34 +/- 0.72 3.879% * 0.3819% (0.82 0.02 1.19) = 0.038% HB2 LEU 35 - HN GLN 49 7.57 +/- 0.23 6.224% * 0.1652% (0.35 0.02 0.02) = 0.027% QB GLU- 60 - HN GLN 49 7.28 +/- 0.34 7.972% * 0.1098% (0.23 0.02 6.38) = 0.023% QG2 THR 10 - HN GLN 49 6.76 +/- 0.06 12.012% * 0.0649% (0.14 0.02 0.02) = 0.020% HB3 MET 46 - HN GLN 49 7.79 +/- 0.16 5.130% * 0.0980% (0.21 0.02 0.02) = 0.013% HG2 LYS+ 32 - HN GLN 49 10.51 +/- 0.48 0.888% * 0.3525% (0.75 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN GLN 49 8.47 +/- 0.45 3.257% * 0.0830% (0.18 0.02 0.02) = 0.007% HB2 LYS+ 58 - HN GLN 49 10.18 +/- 0.36 1.052% * 0.2143% (0.46 0.02 0.02) = 0.006% HG3 PRO 17 - HN GLN 49 17.30 +/- 0.95 0.047% * 0.3677% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLN 49 16.35 +/- 0.43 0.061% * 0.0980% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.13 A, kept. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.324, support = 2.99, residual support = 6.91: QB ALA 81 - HN GLN 49 4.59 +/- 0.12 73.883% * 31.1652% (0.49 4.55 10.53) = 65.598% kept HB3 LEU 50 - HN GLN 49 5.87 +/- 0.27 17.611% * 68.5295% (0.92 5.37 67.35) = 34.383% QG2 THR 10 - HN GLN 49 6.76 +/- 0.06 7.234% * 0.0502% (0.18 0.02 0.02) = 0.010% QD2 LEU 71 - HN GLN 49 9.20 +/- 0.66 1.272% * 0.2550% (0.92 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 4.56, residual support = 50.4: QD2 LEU 57 - HN GLN 49 5.08 +/- 0.26 100.000% *100.0000% (0.61 4.56 50.42) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1793 (1.27, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.733, support = 5.82, residual support = 97.9: HG LEU 50 - HN LEU 50 4.22 +/- 0.31 63.416% * 96.3720% (0.73 5.83 98.01) = 99.853% kept HG13 ILE 79 - HN LEU 50 4.95 +/- 0.60 28.229% * 0.2743% (0.61 0.02 0.02) = 0.127% HB3 LEU 61 - HN LEU 50 6.34 +/- 0.35 5.742% * 0.1169% (0.26 0.02 7.24) = 0.011% QG2 THR 10 - HN LEU 50 8.35 +/- 0.15 1.046% * 0.2493% (0.55 0.02 0.02) = 0.004% QG LYS+ 99 - HN ASP- 104 11.58 +/- 2.32 0.802% * 0.2322% (0.52 0.02 0.02) = 0.003% HG LEU 31 - HN LEU 50 9.99 +/- 0.66 0.377% * 0.2861% (0.64 0.02 0.02) = 0.002% HB3 LEU 31 - HN LEU 50 10.16 +/- 0.64 0.339% * 0.1536% (0.34 0.02 0.02) = 0.001% QG LYS+ 21 - HN LEU 50 15.61 +/- 0.23 0.024% * 0.1057% (0.23 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 50 22.84 +/- 2.99 0.004% * 0.2743% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 24.58 +/- 3.95 0.003% * 0.2110% (0.47 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 104 30.01 +/- 4.06 0.001% * 0.2322% (0.52 0.02 0.02) = 0.000% HG LEU 31 - HN ASP- 104 31.14 +/- 4.77 0.001% * 0.2422% (0.54 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 18.11 +/- 0.70 0.010% * 0.0147% (0.03 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 104 31.47 +/- 5.79 0.001% * 0.0989% (0.22 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 104 32.04 +/- 3.32 0.000% * 0.2515% (0.56 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 104 30.83 +/- 5.37 0.001% * 0.1300% (0.29 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 104 34.88 +/- 4.59 0.000% * 0.2798% (0.62 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 104 31.97 +/- 3.99 0.000% * 0.0895% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 26.93 +/- 3.74 0.002% * 0.0136% (0.03 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 50 54.16 +/- 6.88 0.000% * 0.2971% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 35.82 +/- 5.45 0.000% * 0.0123% (0.03 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 44.21 +/- 6.57 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 45.43 +/- 7.03 0.000% * 0.0141% (0.03 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 45.78 +/- 8.76 0.000% * 0.0058% (0.01 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 48.29 +/- 7.52 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 45.29 +/- 7.83 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 43.43 +/- 5.97 0.000% * 0.0052% (0.01 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.117, support = 2.68, residual support = 6.0: HG2 LYS+ 58 - HN LEU 50 4.90 +/- 0.17 89.905% * 71.8203% (0.12 2.69 6.02) = 99.665% kept QG2 THR 10 - HN LEU 50 8.35 +/- 0.15 3.757% * 3.3935% (0.75 0.02 0.02) = 0.197% HG LEU 28 - HN LEU 50 8.15 +/- 0.82 5.190% * 1.1788% (0.26 0.02 0.02) = 0.094% HB2 ARG+ 74 - HN LEU 50 11.62 +/- 0.51 0.536% * 3.4253% (0.75 0.02 0.02) = 0.028% QB ALA 65 - HN LEU 50 12.25 +/- 0.46 0.384% * 2.0961% (0.46 0.02 0.02) = 0.012% HG3 LYS+ 66 - HN LEU 50 15.38 +/- 0.42 0.097% * 0.8617% (0.19 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN LEU 50 15.47 +/- 0.51 0.094% * 0.7694% (0.17 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 104 24.58 +/- 3.95 0.010% * 2.8725% (0.63 0.02 0.02) = 0.000% QB ALA 65 - HN ASP- 104 30.91 +/- 7.18 0.013% * 1.7743% (0.39 0.02 0.02) = 0.000% HG LEU 28 - HN ASP- 104 31.94 +/- 5.81 0.003% * 0.9979% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ASP- 104 39.62 +/- 4.37 0.000% * 2.8994% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 104 40.09 +/- 7.72 0.001% * 0.7294% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 104 43.67 +/- 4.54 0.000% * 2.4434% (0.54 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ASP- 104 40.87 +/- 7.88 0.001% * 0.6513% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 104 35.99 +/- 4.74 0.001% * 0.4514% (0.10 0.02 0.02) = 0.000% QB ALA 65 - HN ARG+ 110 42.25 +/-10.12 0.004% * 0.1036% (0.02 0.02 0.02) = 0.000% QG LYS+ 119 - HN ARG+ 110 29.59 +/- 0.98 0.002% * 0.1427% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 35.82 +/- 5.45 0.001% * 0.1678% (0.04 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 50 67.06 +/- 7.78 0.000% * 2.8866% (0.64 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 110 46.35 +/- 8.63 0.000% * 0.0583% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ARG+ 110 52.16 +/- 7.21 0.000% * 0.1693% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ARG+ 110 53.38 +/-10.92 0.000% * 0.0426% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ARG+ 110 54.10 +/-11.12 0.000% * 0.0380% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 48.84 +/- 8.26 0.000% * 0.0264% (0.01 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.36) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 6.33, residual support = 28.7: T HN ARG+ 78 - HN PHE 51 3.32 +/- 0.21 100.000% *100.0000% (0.25 6.33 28.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.162, support = 5.94, residual support = 62.5: HN LEU 50 - HN PHE 51 4.42 +/- 0.06 99.545% * 96.8047% (0.16 5.94 62.52) = 99.998% kept HN THR 11 - HN PHE 51 11.55 +/- 0.35 0.320% * 0.5821% (0.29 0.02 0.02) = 0.002% HN VAL 4 - HN PHE 51 15.97 +/- 0.41 0.046% * 0.4994% (0.25 0.02 0.02) = 0.000% HN ASP- 83 - HN PHE 51 15.67 +/- 0.27 0.051% * 0.1439% (0.07 0.02 0.02) = 0.000% HN GLU- 3 - HN PHE 51 18.20 +/- 0.51 0.021% * 0.2728% (0.14 0.02 0.02) = 0.000% HN ASN 88 - HN PHE 51 19.31 +/- 0.71 0.015% * 0.3539% (0.18 0.02 0.02) = 0.000% HN ASP- 104 - HN PHE 51 33.40 +/- 4.26 0.001% * 0.7016% (0.35 0.02 0.02) = 0.000% HN ASP- 105 - HN PHE 51 34.77 +/- 5.46 0.001% * 0.3539% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - HN PHE 51 29.63 +/- 2.78 0.001% * 0.1439% (0.07 0.02 0.02) = 0.000% HN ASP- 112 - HN PHE 51 52.78 +/- 7.23 0.000% * 0.1439% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.191, support = 6.17, residual support = 46.2: T HN ASP- 52 - HN PHE 51 4.54 +/- 0.04 99.965% * 98.4174% (0.19 6.17 46.21) = 100.000% kept HN ASP- 93 - HN PHE 51 22.44 +/- 1.60 0.008% * 0.5850% (0.35 0.02 0.02) = 0.000% HN ASP- 90 - HN PHE 51 18.04 +/- 0.97 0.027% * 0.1200% (0.07 0.02 0.02) = 0.000% HN THR 111 - HN PHE 51 49.72 +/- 6.93 0.000% * 0.4854% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - HN PHE 51 61.91 +/- 7.33 0.000% * 0.3922% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.162, support = 7.6, residual support = 15.5: QD TYR 77 - HN PHE 51 3.53 +/- 0.40 99.811% * 99.8191% (0.16 7.60 15.49) = 100.000% kept QD TYR 22 - HN PHE 51 10.34 +/- 0.35 0.189% * 0.1809% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 7.16, residual support = 130.0: QD PHE 51 - HN PHE 51 2.32 +/- 0.45 99.951% * 99.5737% (0.21 7.16 130.01) = 100.000% kept QD TYR 5 - HN PHE 51 9.70 +/- 0.51 0.049% * 0.4263% (0.31 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.343, support = 6.71, residual support = 62.5: O HA LEU 50 - HN PHE 51 2.21 +/- 0.02 99.987% * 99.7969% (0.34 6.71 62.52) = 100.000% kept HA ALA 81 - HN PHE 51 9.91 +/- 0.22 0.012% * 0.1409% (0.16 0.02 0.02) = 0.000% HA TYR 22 - HN PHE 51 14.64 +/- 0.38 0.001% * 0.0622% (0.07 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.361, support = 1.03, residual support = 7.07: HA ILE 79 - HN PHE 51 3.51 +/- 0.15 99.088% * 94.7966% (0.36 1.03 7.07) = 99.984% kept HA ASP- 54 - HN PHE 51 8.06 +/- 0.19 0.687% * 1.7105% (0.33 0.02 0.02) = 0.013% HA THR 10 - HN PHE 51 10.18 +/- 0.31 0.169% * 1.6073% (0.31 0.02 0.02) = 0.003% HA ASN 12 - HN PHE 51 12.66 +/- 0.45 0.046% * 0.7618% (0.15 0.02 0.02) = 0.000% HA ASP- 83 - HN PHE 51 16.12 +/- 0.22 0.011% * 1.1239% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.29, support = 6.92, residual support = 130.0: O HA PHE 51 - HN PHE 51 2.93 +/- 0.01 99.500% * 99.4219% (0.29 6.92 130.01) = 99.999% kept HA LEU 7 - HN PHE 51 7.18 +/- 0.21 0.466% * 0.0895% (0.09 0.02 0.02) = 0.000% HA THR 11 - HN PHE 51 11.45 +/- 0.39 0.028% * 0.2998% (0.30 0.02 0.02) = 0.000% HA MET 46 - HN PHE 51 14.95 +/- 0.21 0.006% * 0.1888% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 3.17, residual support = 129.6: HA LEU 57 - HN PHE 51 4.99 +/- 0.38 100.000% *100.0000% (0.14 3.17 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 2.92, residual support = 15.5: QB TYR 77 - HN PHE 51 3.95 +/- 0.29 94.535% * 98.4381% (0.33 2.92 15.49) = 99.966% kept HB2 HIS 80 - HN PHE 51 6.72 +/- 0.32 4.888% * 0.6092% (0.30 0.02 25.20) = 0.032% HD2 ARG+ 74 - HN PHE 51 11.38 +/- 0.60 0.182% * 0.7039% (0.35 0.02 0.02) = 0.001% HA ARG+ 74 - HN PHE 51 9.93 +/- 0.51 0.395% * 0.2488% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.96, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.277, support = 6.54, residual support = 130.0: O HB2 PHE 51 - HN PHE 51 3.48 +/- 0.29 98.465% * 98.0138% (0.28 6.54 130.01) = 99.996% kept HE3 LYS+ 58 - HN PHE 51 7.50 +/- 0.27 1.086% * 0.2063% (0.19 0.02 39.89) = 0.002% HB2 ASP- 55 - HN PHE 51 8.82 +/- 0.18 0.394% * 0.3887% (0.36 0.02 14.19) = 0.002% HG2 MET 26 - HN PHE 51 14.41 +/- 0.58 0.021% * 0.3709% (0.34 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 17.00 +/- 1.47 0.009% * 0.2063% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN PHE 51 15.50 +/- 1.21 0.016% * 0.0873% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 18.62 +/- 0.62 0.005% * 0.2063% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN PHE 51 19.12 +/- 1.10 0.004% * 0.2063% (0.19 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 39.93 +/- 6.28 0.000% * 0.3140% (0.29 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.359, support = 6.4, residual support = 130.0: O HB3 PHE 51 - HN PHE 51 2.37 +/- 0.25 99.989% * 99.6065% (0.36 6.40 130.01) = 100.000% kept HB2 TYR 5 - HN PHE 51 11.39 +/- 0.39 0.011% * 0.0783% (0.09 0.02 0.02) = 0.000% HB2 ASP- 93 - HN PHE 51 23.34 +/- 1.69 0.000% * 0.2280% (0.26 0.02 0.02) = 0.000% HB2 ASP- 44 - HN PHE 51 21.39 +/- 0.26 0.000% * 0.0873% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1809 (1.79, 9.78, 127.35 ppm): 6 chemical-shift based assignments, quality = 0.153, support = 0.23, residual support = 38.7: HB3 LYS+ 58 - HN PHE 51 5.45 +/- 0.22 62.966% * 58.3479% (0.16 0.24 39.89) = 96.978% kept QG2 THR 10 - HN PHE 51 6.04 +/- 0.25 34.378% * 2.7070% (0.09 0.02 0.02) = 2.456% HB2 LEU 61 - HN PHE 51 9.48 +/- 0.21 2.303% * 7.7515% (0.25 0.02 0.02) = 0.471% HD2 LYS+ 20 - HN PHE 51 14.27 +/- 0.52 0.203% * 9.7886% (0.31 0.02 0.02) = 0.052% QB GLU- 3 - HN PHE 51 16.77 +/- 0.41 0.076% * 11.2846% (0.36 0.02 0.02) = 0.023% HB3 LYS+ 66 - HN PHE 51 16.89 +/- 0.56 0.074% * 10.1204% (0.32 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 5 structures by 0.07 A, kept. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.219, support = 2.26, residual support = 7.03: QD1 ILE 79 - HN PHE 51 4.92 +/- 0.57 63.293% * 94.8682% (0.22 2.27 7.07) = 99.531% kept QG2 VAL 73 - HN PHE 51 6.05 +/- 0.76 22.755% * 0.7817% (0.21 0.02 0.02) = 0.295% QD1 LEU 57 - HN PHE 51 7.30 +/- 0.48 6.931% * 0.8374% (0.22 0.02 129.60) = 0.096% QG2 ILE 48 - HN PHE 51 7.96 +/- 0.16 3.745% * 0.6720% (0.18 0.02 0.02) = 0.042% QD2 LEU 35 - HN PHE 51 8.75 +/- 0.48 2.330% * 0.7817% (0.21 0.02 0.02) = 0.030% QG1 VAL 82 - HN PHE 51 10.46 +/- 0.30 0.746% * 0.2732% (0.07 0.02 0.02) = 0.003% QG2 VAL 4 - HN PHE 51 14.07 +/- 0.29 0.121% * 0.8374% (0.22 0.02 0.02) = 0.002% QG1 VAL 4 - HN PHE 51 15.04 +/- 0.27 0.081% * 0.9484% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1811 (0.86, 9.78, 127.35 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 8.17, residual support = 62.5: QD1 LEU 50 - HN PHE 51 3.46 +/- 0.60 90.841% * 98.3736% (0.34 8.17 62.52) = 99.988% kept QG2 ILE 79 - HN PHE 51 5.79 +/- 0.15 5.859% * 0.0785% (0.11 0.02 7.07) = 0.005% QD1 LEU 7 - HN PHE 51 7.22 +/- 0.61 1.896% * 0.1944% (0.28 0.02 0.02) = 0.004% QD1 LEU 68 - HN PHE 51 9.26 +/- 0.40 0.371% * 0.2407% (0.34 0.02 0.02) = 0.001% QD1 ILE 9 - HN PHE 51 9.35 +/- 1.34 0.459% * 0.1848% (0.26 0.02 0.02) = 0.001% QG2 ILE 9 - HN PHE 51 9.09 +/- 0.30 0.361% * 0.1543% (0.22 0.02 0.02) = 0.001% QG1 VAL 84 - HN PHE 51 13.12 +/- 1.08 0.046% * 0.1646% (0.23 0.02 0.02) = 0.000% QG2 VAL 39 - HN PHE 51 13.33 +/- 0.48 0.040% * 0.1440% (0.21 0.02 0.02) = 0.000% HG LEU 71 - HN PHE 51 11.90 +/- 0.76 0.086% * 0.0504% (0.07 0.02 0.02) = 0.000% QD2 LEU 37 - HN PHE 51 16.02 +/- 0.66 0.013% * 0.2494% (0.36 0.02 0.02) = 0.000% QG2 VAL 84 - HN PHE 51 14.20 +/- 0.85 0.027% * 0.0868% (0.12 0.02 0.02) = 0.000% QG1 VAL 114 - HN PHE 51 50.03 +/- 5.81 0.000% * 0.0785% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1812 (1.25, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.205, support = 7.68, residual support = 62.5: HG LEU 50 - HN PHE 51 3.20 +/- 0.67 84.788% * 98.5428% (0.21 7.68 62.52) = 99.982% kept HG13 ILE 79 - HN PHE 51 5.20 +/- 0.74 12.895% * 0.0614% (0.05 0.02 7.07) = 0.009% QG2 THR 10 - HN PHE 51 6.04 +/- 0.25 2.106% * 0.3044% (0.24 0.02 0.02) = 0.008% HB3 LEU 61 - HN PHE 51 10.01 +/- 0.34 0.115% * 0.4494% (0.36 0.02 0.02) = 0.001% HG LEU 31 - HN PHE 51 10.36 +/- 0.65 0.092% * 0.3465% (0.28 0.02 0.02) = 0.000% QG2 THR 85 - HN PHE 51 18.38 +/- 0.75 0.003% * 0.1547% (0.12 0.02 0.02) = 0.000% QG LYS+ 99 - HN PHE 51 24.47 +/- 2.64 0.001% * 0.0614% (0.05 0.02 0.02) = 0.000% QB ALA 116 - HN PHE 51 54.95 +/- 6.21 0.000% * 0.0794% (0.06 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 1 structures by 0.01 A, kept. Peak 1813 (1.37, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.189, support = 0.011, residual support = 0.011: QG2 THR 10 - HN PHE 51 6.04 +/- 0.25 49.815% * 17.6336% (0.34 0.02 0.02) = 54.941% kept HB3 LEU 7 - HN PHE 51 6.26 +/- 0.39 40.931% * 16.0741% (0.31 0.02 0.02) = 41.151% HG LEU 28 - HN PHE 51 11.03 +/- 0.83 1.454% * 17.8834% (0.35 0.02 0.02) = 1.626% HB2 ARG+ 74 - HN PHE 51 8.98 +/- 0.60 4.995% * 3.2453% (0.06 0.02 0.02) = 1.014% HG3 ARG+ 47 - HN PHE 51 12.37 +/- 0.37 0.673% * 11.9876% (0.23 0.02 0.02) = 0.505% HB2 LYS+ 20 - HN PHE 51 11.08 +/- 0.38 1.308% * 5.7195% (0.11 0.02 0.02) = 0.468% HB3 LEU 28 - HN PHE 51 12.07 +/- 0.68 0.822% * 5.7195% (0.11 0.02 0.02) = 0.294% QG LYS+ 109 - HN PHE 51 40.18 +/- 6.74 0.001% * 11.9876% (0.23 0.02 0.02) = 0.001% QG LYS+ 119 - HN PHE 51 68.01 +/- 7.04 0.000% * 9.7494% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 19 structures by 0.54 A, eliminated. Peak unassigned. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 6.62, residual support = 62.5: HB3 LEU 50 - HN PHE 51 4.42 +/- 0.08 84.226% * 99.0836% (0.25 6.62 62.52) = 99.973% kept QG2 THR 10 - HN PHE 51 6.04 +/- 0.25 13.349% * 0.0963% (0.08 0.02 0.02) = 0.015% QB ALA 81 - HN PHE 51 8.51 +/- 0.15 1.662% * 0.4347% (0.36 0.02 0.02) = 0.009% QD2 LEU 71 - HN PHE 51 9.92 +/- 0.63 0.707% * 0.2992% (0.25 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN PHE 51 14.99 +/- 0.60 0.057% * 0.0862% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (0.87, 8.24, 118.83 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.54, residual support = 7.63: QD1 LEU 50 - HN ASP- 52 5.52 +/- 0.26 94.799% * 97.9363% (0.98 4.54 7.63) = 99.983% kept QD1 LEU 7 - HN ASP- 52 10.31 +/- 0.51 2.364% * 0.4317% (0.98 0.02 0.02) = 0.011% QD1 LEU 68 - HN ASP- 52 12.11 +/- 0.37 0.865% * 0.3026% (0.69 0.02 0.02) = 0.003% QD1 ILE 9 - HN ASP- 52 12.96 +/- 1.32 0.743% * 0.1811% (0.41 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 52 12.74 +/- 0.29 0.664% * 0.1359% (0.31 0.02 0.02) = 0.001% QG1 VAL 84 - HN ASP- 52 15.45 +/- 1.07 0.222% * 0.1502% (0.34 0.02 0.02) = 0.000% QG2 VAL 38 - HN ASP- 52 16.04 +/- 0.44 0.167% * 0.1359% (0.31 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 52 19.76 +/- 0.63 0.047% * 0.3366% (0.76 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 52 16.76 +/- 0.50 0.128% * 0.1225% (0.28 0.02 0.02) = 0.000% QG1 VAL 114 - HN ASP- 52 51.97 +/- 6.67 0.000% * 0.2671% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.11 A, kept and volume modified. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.326, support = 0.0107, residual support = 7.46: QD1 LEU 57 - HN ASP- 52 7.15 +/- 0.42 52.083% * 14.0288% (0.61 0.02 13.89) = 53.744% kept QG2 VAL 73 - HN ASP- 52 8.47 +/- 0.82 21.119% * 13.0949% (0.57 0.02 0.02) = 20.342% QD1 ILE 79 - HN ASP- 52 8.52 +/- 0.58 19.537% * 14.0288% (0.61 0.02 0.02) = 20.160% QG2 ILE 48 - HN ASP- 52 11.39 +/- 0.33 3.235% * 11.2584% (0.49 0.02 0.02) = 2.679% QD2 LEU 35 - HN ASP- 52 12.54 +/- 0.46 1.863% * 13.0949% (0.57 0.02 0.02) = 1.794% QG1 VAL 82 - HN ASP- 52 13.08 +/- 0.33 1.423% * 4.5773% (0.20 0.02 0.02) = 0.479% QG2 VAL 4 - HN ASP- 52 15.69 +/- 0.37 0.462% * 14.0288% (0.61 0.02 0.02) = 0.477% QG1 VAL 4 - HN ASP- 52 17.08 +/- 0.35 0.278% * 15.8879% (0.69 0.02 0.02) = 0.325% Distance limit 5.50 A violated in 19 structures by 1.65 A, eliminated. Peak unassigned. Peak 1817 (0.84, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.213, support = 0.0147, residual support = 0.0147: QD1 LEU 50 - HN GLY 53 5.66 +/- 0.47 84.037% * 4.3832% (0.29 0.02 0.02) = 73.324% kept QG2 ILE 79 - HN GLY 53 8.59 +/- 0.25 7.417% * 10.4739% (0.70 0.02 0.02) = 15.463% QD1 ILE 9 - HN GLY 53 11.72 +/- 1.28 1.428% * 11.2709% (0.75 0.02 0.02) = 3.203% QG2 ILE 9 - HN GLY 53 11.76 +/- 0.28 1.099% * 11.6529% (0.77 0.02 0.02) = 2.550% QD1 LEU 7 - HN GLY 53 9.48 +/- 0.39 4.141% * 2.3112% (0.15 0.02 0.02) = 1.905% QD1 LEU 68 - HN GLY 53 11.87 +/- 0.36 1.069% * 8.9253% (0.59 0.02 0.02) = 1.900% HG LEU 71 - HN GLY 53 14.88 +/- 0.75 0.281% * 8.9253% (0.59 0.02 0.02) = 0.500% QG1 VAL 84 - HN GLY 53 16.04 +/- 1.13 0.186% * 11.5755% (0.77 0.02 0.02) = 0.429% QG2 VAL 39 - HN GLY 53 16.39 +/- 0.47 0.156% * 11.6788% (0.78 0.02 0.02) = 0.363% QG2 VAL 84 - HN GLY 53 17.13 +/- 0.90 0.123% * 10.7809% (0.72 0.02 0.02) = 0.264% QD2 LEU 37 - HN GLY 53 19.10 +/- 0.80 0.062% * 8.0223% (0.53 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 11 structures by 0.29 A, eliminated. Peak unassigned. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.471, support = 3.07, residual support = 27.1: HB3 ASP- 54 - HN GLY 53 4.70 +/- 0.40 99.874% * 97.9985% (0.47 3.07 27.08) = 99.999% kept HB3 ASP- 90 - HN GLY 53 17.79 +/- 0.78 0.040% * 0.8034% (0.59 0.02 0.02) = 0.000% QB ASP- 15 - HN GLY 53 16.17 +/- 1.64 0.074% * 0.3946% (0.29 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLY 53 21.39 +/- 0.33 0.013% * 0.8034% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.673, support = 2.19, residual support = 20.6: QB TYR 77 - HN GLY 53 5.15 +/- 0.32 95.020% * 97.9583% (0.67 2.19 20.57) = 99.964% kept HA ARG+ 74 - HN GLY 53 10.28 +/- 0.73 1.534% * 0.8959% (0.67 0.02 0.02) = 0.015% HD2 ARG+ 74 - HN GLY 53 10.31 +/- 0.79 1.640% * 0.8270% (0.62 0.02 0.02) = 0.015% HB2 HIS 80 - HN GLY 53 10.13 +/- 0.26 1.806% * 0.3188% (0.24 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.45, residual support = 27.1: O HA2 GLY 53 - HN ASP- 54 3.54 +/- 0.09 99.973% * 99.4718% (0.70 4.45 27.08) = 100.000% kept HA2 GLY 53 - HN LEU 71 14.16 +/- 0.56 0.025% * 0.2257% (0.36 0.02 0.02) = 0.000% HA2 GLY 40 - HN ASP- 54 25.00 +/- 0.63 0.001% * 0.2011% (0.32 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.60 +/- 0.24 0.001% * 0.1014% (0.16 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 4.46, residual support = 34.2: O HA ASP- 54 - HN ASP- 54 2.85 +/- 0.05 99.808% * 96.8816% (0.46 4.46 34.23) = 99.999% kept HA ILE 79 - HN ASP- 54 8.49 +/- 0.30 0.146% * 0.5609% (0.59 0.02 0.02) = 0.001% HA THR 10 - HN ASP- 54 11.94 +/- 0.61 0.020% * 0.6715% (0.71 0.02 0.02) = 0.000% HA ILE 79 - HN LEU 71 12.34 +/- 0.28 0.015% * 0.2829% (0.30 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 14.09 +/- 0.62 0.007% * 0.4876% (0.51 0.02 0.02) = 0.000% HA ASP- 54 - HN LEU 71 18.27 +/- 0.54 0.001% * 0.2191% (0.23 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 19.84 +/- 0.29 0.001% * 0.3387% (0.36 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 20.39 +/- 0.41 0.001% * 0.2073% (0.22 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 22.87 +/- 0.33 0.000% * 0.2459% (0.26 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 21.58 +/- 0.42 0.001% * 0.1045% (0.11 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 3.17, residual support = 14.2: HB3 PHE 51 - HN ASP- 55 3.97 +/- 0.48 99.970% * 99.2084% (0.86 3.17 14.19) = 100.000% kept HB2 TYR 5 - HN ASP- 55 15.94 +/- 0.71 0.026% * 0.1575% (0.22 0.02 0.02) = 0.000% HB2 ASP- 93 - HN ASP- 55 25.38 +/- 1.58 0.002% * 0.4585% (0.63 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 55 26.18 +/- 0.57 0.001% * 0.1756% (0.24 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 5.03, residual support = 8.93: HG3 GLN 56 - HN ASP- 55 4.06 +/- 0.90 82.591% * 98.9482% (0.82 5.03 8.93) = 99.975% kept HB2 GLN 56 - HN ASP- 55 5.37 +/- 0.50 17.356% * 0.1157% (0.24 0.02 8.93) = 0.025% HB2 LEU 28 - HN ASP- 55 19.15 +/- 0.54 0.013% * 0.3610% (0.75 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 55 17.80 +/- 0.72 0.022% * 0.1285% (0.27 0.02 0.02) = 0.000% HB VAL 43 - HN ASP- 55 21.62 +/- 0.75 0.007% * 0.3181% (0.66 0.02 0.02) = 0.000% HB VAL 38 - HN ASP- 55 19.65 +/- 0.77 0.011% * 0.1285% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1824 (1.92, 8.28, 118.51 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 4.13, residual support = 8.93: HB3 GLN 56 - HN ASP- 55 4.11 +/- 0.58 99.858% * 98.2264% (0.86 4.13 8.93) = 100.000% kept HB3 GLU- 19 - HN ASP- 55 15.71 +/- 1.29 0.062% * 0.3108% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HN ASP- 55 15.22 +/- 0.77 0.061% * 0.1639% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 55 20.85 +/- 0.62 0.008% * 0.4309% (0.78 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 55 23.28 +/- 2.52 0.005% * 0.4637% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 55 23.34 +/- 0.69 0.005% * 0.3301% (0.60 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 55 29.80 +/- 2.86 0.001% * 0.0741% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (1.58, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 0.0125, residual support = 0.0125: QD LYS+ 58 - HN GLN 56 5.50 +/- 1.17 58.384% * 12.2481% (0.91 0.02 0.02) = 62.250% kept HB2 LEU 57 - HN GLN 56 6.31 +/- 0.43 25.766% * 11.3315% (0.85 0.02 78.48) = 25.416% HB3 LYS+ 58 - HN GLN 56 7.71 +/- 0.61 7.431% * 9.3988% (0.70 0.02 0.02) = 6.080% QG2 THR 10 - HN GLN 56 7.95 +/- 0.43 5.256% * 9.6926% (0.72 0.02 0.02) = 4.435% HB3 GLN 49 - HN GLN 56 8.68 +/- 0.36 3.003% * 6.4583% (0.48 0.02 0.02) = 1.688% HG2 ARG+ 47 - HN GLN 56 15.78 +/- 0.62 0.081% * 12.1667% (0.91 0.02 0.02) = 0.086% QD LYS+ 69 - HN GLN 56 17.28 +/- 0.42 0.049% * 5.9750% (0.45 0.02 0.02) = 0.026% HG3 LYS+ 34 - HN GLN 56 22.43 +/- 0.66 0.010% * 11.8465% (0.88 0.02 0.02) = 0.010% QD LYS+ 66 - HN GLN 56 20.93 +/- 0.43 0.015% * 5.9750% (0.45 0.02 0.02) = 0.008% HB3 LEU 37 - HN GLN 56 25.07 +/- 0.66 0.005% * 3.0609% (0.23 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLN 56 57.48 +/- 7.60 0.000% * 11.8465% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.51 A, eliminated. Peak unassigned. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 0.0173, residual support = 0.0173: QG2 THR 10 - HN GLN 56 7.95 +/- 0.43 85.389% * 23.4100% (0.90 0.02 0.02) = 86.551% kept HB2 ARG+ 74 - HN GLN 56 11.22 +/- 0.70 12.413% * 23.3901% (0.90 0.02 0.02) = 12.572% HG LEU 28 - HN GLN 56 16.35 +/- 1.07 1.227% * 8.9559% (0.34 0.02 0.02) = 0.476% QB ALA 65 - HN GLN 56 18.73 +/- 0.52 0.518% * 13.5099% (0.52 0.02 0.02) = 0.303% HG3 LYS+ 66 - HN GLN 56 21.57 +/- 0.45 0.224% * 5.3126% (0.20 0.02 0.02) = 0.052% HG2 LYS+ 66 - HN GLN 56 21.53 +/- 0.52 0.228% * 4.7224% (0.18 0.02 0.02) = 0.047% QG LYS+ 119 - HN GLN 56 69.21 +/- 7.80 0.000% * 20.6991% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.94, residual support = 210.9: O HG2 GLN 56 - HE22 GLN 56 3.76 +/- 0.33 100.000% *100.0000% (0.98 3.94 210.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.433, support = 0.0113, residual support = 0.0113: HG3 MET 26 - HN GLN 56 20.96 +/- 0.85 51.685% * 54.8734% (0.77 0.02 0.02) = 56.536% kept HB3 ASP- 83 - HN GLN 56 21.19 +/- 0.60 48.315% * 45.1266% (0.63 0.02 0.02) = 43.464% Distance limit 5.50 A violated in 20 structures by 15.46 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 6.3, residual support = 41.7: HG LEU 61 - HN THR 62 4.17 +/- 0.17 98.455% * 97.9112% (0.71 6.30 41.73) = 99.997% kept HB3 LYS+ 58 - HN THR 62 10.20 +/- 0.69 0.499% * 0.2445% (0.56 0.02 0.02) = 0.001% QD LYS+ 69 - HN THR 62 12.14 +/- 0.36 0.170% * 0.3584% (0.81 0.02 0.02) = 0.001% QG2 THR 10 - HN THR 62 12.76 +/- 0.19 0.125% * 0.3295% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN THR 62 10.53 +/- 0.49 0.410% * 0.0864% (0.20 0.02 0.02) = 0.000% QD LYS+ 58 - HN THR 62 11.98 +/- 0.72 0.196% * 0.0968% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 69 - HN THR 62 15.01 +/- 0.48 0.047% * 0.3482% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 62 15.59 +/- 0.65 0.040% * 0.3109% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN THR 62 14.56 +/- 0.57 0.058% * 0.1596% (0.36 0.02 0.02) = 0.000% QB ARG+ 115 - HN THR 62 54.46 +/- 8.78 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN THR 62 63.47 +/- 8.51 0.000% * 0.0864% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 9.26, residual support = 164.4: HB3 LEU 57 - HN LYS+ 58 4.39 +/- 0.14 97.447% * 99.1296% (0.85 9.26 164.45) = 99.998% kept QG2 THR 10 - HN LYS+ 58 9.37 +/- 0.25 1.068% * 0.1043% (0.41 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LYS+ 58 12.62 +/- 0.81 0.187% * 0.2446% (0.97 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 58 10.14 +/- 0.85 0.778% * 0.0381% (0.15 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 58 11.56 +/- 0.64 0.327% * 0.0432% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HN LYS+ 58 12.79 +/- 0.85 0.177% * 0.0381% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HN LYS+ 58 19.01 +/- 0.51 0.015% * 0.0762% (0.30 0.02 0.02) = 0.000% QG2 THR 111 - HN LYS+ 58 43.23 +/- 7.26 0.000% * 0.2419% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HN LYS+ 58 65.92 +/- 7.69 0.000% * 0.0842% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 0.0177, residual support = 0.0177: HA ILE 79 - HN GLY 59 8.18 +/- 0.26 86.378% * 23.7497% (0.25 0.02 0.02) = 88.377% kept HA ASP- 54 - HN GLY 59 12.50 +/- 0.30 6.886% * 18.3938% (0.19 0.02 0.02) = 5.456% HA THR 10 - HN GLY 59 14.72 +/- 0.31 2.557% * 28.4336% (0.30 0.02 0.02) = 3.132% HA ASN 12 - HN GLY 59 14.51 +/- 0.49 2.845% * 20.6470% (0.22 0.02 0.02) = 2.531% HA ASP- 83 - HN GLY 59 16.43 +/- 0.39 1.335% * 8.7759% (0.09 0.02 0.02) = 0.505% Distance limit 5.50 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 ARG+ 74 - HN GLY 72 8.18 +/- 0.42 18.305% * 23.3901% (0.87 0.02 0.02) = 43.022% HG3 LYS+ 66 - HN GLY 72 7.57 +/- 0.23 27.992% * 5.3126% (0.20 0.02 0.02) = 14.943% HG LEU 28 - HN GLY 72 8.74 +/- 1.35 16.143% * 8.9559% (0.33 0.02 0.02) = 14.527% HG2 LYS+ 66 - HN GLY 72 7.60 +/- 0.27 27.420% * 4.7224% (0.18 0.02 0.02) = 13.011% QB ALA 65 - HN GLY 72 9.08 +/- 0.28 9.408% * 13.5099% (0.50 0.02 0.02) = 12.771% QG2 THR 10 - HN GLY 72 13.92 +/- 0.26 0.734% * 23.4100% (0.87 0.02 0.02) = 1.726% QG LYS+ 119 - HN GLY 72 72.37 +/- 8.47 0.000% * 20.6991% (0.77 0.02 0.02) = 0.000% Peak unassigned. Peak 1833 (1.26, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 0.0144, residual support = 3.31: HG LEU 50 - HN GLY 72 7.42 +/- 1.01 59.291% * 17.2314% (0.89 0.02 4.59) = 72.077% kept HG LEU 31 - HN GLY 72 10.46 +/- 0.80 9.038% * 15.9419% (0.82 0.02 0.02) = 10.165% HB3 LEU 61 - HN GLY 72 9.29 +/- 0.56 16.312% * 7.7425% (0.40 0.02 0.02) = 8.910% HG13 ILE 79 - HN GLY 72 11.29 +/- 1.00 4.792% * 11.8627% (0.61 0.02 0.02) = 4.010% HB3 LEU 31 - HN GLY 72 10.59 +/- 0.37 7.645% * 5.8908% (0.30 0.02 0.02) = 3.177% QG2 THR 10 - HN GLY 72 13.92 +/- 0.26 1.396% * 12.4252% (0.64 0.02 0.02) = 1.224% QG LYS+ 21 - HN GLY 72 13.95 +/- 0.40 1.487% * 3.8448% (0.20 0.02 0.02) = 0.403% QG LYS+ 99 - HN GLY 72 28.97 +/- 4.11 0.039% * 11.8627% (0.61 0.02 0.02) = 0.032% QB ALA 116 - HN GLY 72 59.09 +/- 7.64 0.000% * 13.1980% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 1.97 A, eliminated. Peak unassigned. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 4.79, residual support = 14.6: HB3 ASP- 63 - HN ALA 65 3.69 +/- 0.58 99.766% * 98.5406% (0.23 4.79 14.59) = 99.999% kept HB3 ASP- 30 - HN ALA 65 10.70 +/- 0.37 0.229% * 0.4747% (0.27 0.02 0.02) = 0.001% QB MET 96 - HN ALA 65 24.41 +/- 3.88 0.004% * 0.7671% (0.43 0.02 0.02) = 0.000% HB2 ASP- 90 - HN ALA 65 24.68 +/- 1.12 0.001% * 0.2176% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.27, residual support = 4.27: QD1 LEU 28 - HN ALA 65 4.20 +/- 0.29 100.000% *100.0000% (0.42 4.27 4.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1836 (0.84, 7.99, 118.10 ppm): 11 chemical-shift based assignments, quality = 0.334, support = 0.985, residual support = 0.983: HG LEU 71 - HN ALA 65 5.27 +/- 0.40 89.794% * 82.8647% (0.33 0.99 0.99) = 99.800% kept QD1 LEU 68 - HN ALA 65 8.29 +/- 0.37 6.470% * 1.6793% (0.33 0.02 0.02) = 0.146% QD1 LEU 50 - HN ALA 65 10.50 +/- 0.69 1.682% * 0.8247% (0.16 0.02 0.02) = 0.019% QG2 ILE 79 - HN ALA 65 13.11 +/- 0.31 0.407% * 1.9706% (0.39 0.02 0.02) = 0.011% QD1 LEU 7 - HN ALA 65 11.43 +/- 0.63 0.909% * 0.4348% (0.09 0.02 0.02) = 0.005% QD1 ILE 9 - HN ALA 65 15.54 +/- 0.97 0.161% * 2.1206% (0.42 0.02 0.02) = 0.005% QG2 ILE 9 - HN ALA 65 15.73 +/- 0.36 0.138% * 2.1924% (0.44 0.02 0.02) = 0.004% QG1 VAL 84 - HN ALA 65 16.23 +/- 0.44 0.113% * 2.1779% (0.43 0.02 0.02) = 0.003% QD2 LEU 37 - HN ALA 65 16.05 +/- 1.25 0.139% * 1.5094% (0.30 0.02 0.02) = 0.003% QG2 VAL 39 - HN ALA 65 16.91 +/- 0.54 0.091% * 2.1973% (0.44 0.02 0.02) = 0.003% QG2 VAL 84 - HN ALA 65 16.74 +/- 0.39 0.096% * 2.0284% (0.40 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.347, support = 3.93, residual support = 18.4: O HA1 GLY 64 - HN GLY 64 2.80 +/- 0.06 99.257% * 91.5348% (0.35 3.93 18.42) = 99.996% kept HB THR 41 - HN GLY 86 7.51 +/- 1.52 0.390% * 0.4472% (0.33 0.02 0.02) = 0.002% QB SER 95 - HN GLY 86 8.81 +/- 1.74 0.261% * 0.4472% (0.33 0.02 0.02) = 0.001% HA VAL 39 - HN GLY 86 10.56 +/- 0.54 0.037% * 0.3645% (0.27 0.02 0.02) = 0.000% QB SER 103 - HN GLY 86 17.40 +/- 3.68 0.007% * 1.3082% (0.97 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 64 10.23 +/- 0.56 0.043% * 0.1404% (0.10 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 86 20.73 +/- 0.56 0.001% * 1.3082% (0.97 0.02 0.02) = 0.000% HA1 GLY 64 - HN GLY 86 21.18 +/- 0.79 0.001% * 1.2103% (0.90 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 86 19.80 +/- 0.60 0.001% * 0.3645% (0.27 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 18.90 +/- 0.59 0.001% * 0.1723% (0.13 0.02 0.02) = 0.000% QB SER 103 - HN GLY 64 29.60 +/- 5.99 0.000% * 0.5039% (0.37 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 18.98 +/- 0.77 0.001% * 0.1404% (0.10 0.02 0.02) = 0.000% QB SER 95 - HN GLY 64 22.50 +/- 3.25 0.001% * 0.1723% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 64 26.93 +/- 0.85 0.000% * 0.5039% (0.37 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 43.05 +/-10.27 0.000% * 0.0779% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 31.52 +/- 5.71 0.000% * 0.2023% (0.15 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 40.77 +/- 6.07 0.000% * 0.7952% (0.59 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 51.26 +/- 9.85 0.000% * 0.3063% (0.23 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.22, residual support = 13.9: QD2 LEU 57 - HN ASP- 52 5.44 +/- 0.15 100.000% *100.0000% (0.99 6.22 13.89) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.17, residual support = 6.72: HA2 GLY 64 - HN LYS+ 66 3.75 +/- 0.24 100.000% *100.0000% (0.91 3.17 6.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.13, residual support = 6.74: QD1 LEU 28 - HN LYS+ 66 5.10 +/- 0.41 100.000% *100.0000% (0.95 3.13 6.74) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 6.2, residual support = 21.3: QD2 LEU 71 - HN SER 67 4.64 +/- 0.56 99.494% * 99.3268% (0.47 6.20 21.25) = 99.998% kept HB3 LEU 50 - HN SER 67 12.05 +/- 0.53 0.375% * 0.3204% (0.47 0.02 0.02) = 0.001% QB ALA 81 - HN SER 67 15.30 +/- 0.41 0.090% * 0.2829% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HN SER 67 17.45 +/- 0.39 0.041% * 0.0700% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (0.83, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.474, support = 7.2, residual support = 21.3: HG LEU 71 - HN SER 67 4.22 +/- 0.51 92.733% * 98.6598% (0.47 7.20 21.25) = 99.994% kept QD1 LEU 68 - HN SER 67 6.85 +/- 0.48 6.201% * 0.0573% (0.10 0.02 26.84) = 0.004% QD2 LEU 61 - HN SER 67 9.74 +/- 0.76 0.824% * 0.1874% (0.32 0.02 0.02) = 0.002% QG2 ILE 79 - HN SER 67 13.34 +/- 0.39 0.107% * 0.2420% (0.42 0.02 0.02) = 0.000% QD1 ILE 9 - HN SER 67 15.59 +/- 0.94 0.048% * 0.1191% (0.21 0.02 0.02) = 0.000% QG2 ILE 9 - HN SER 67 16.53 +/- 0.33 0.030% * 0.1524% (0.26 0.02 0.02) = 0.000% QG2 VAL 39 - HN SER 67 19.23 +/- 0.44 0.012% * 0.1640% (0.28 0.02 0.02) = 0.000% QG2 VAL 84 - HN SER 67 20.35 +/- 0.48 0.009% * 0.2320% (0.40 0.02 0.02) = 0.000% QG1 VAL 84 - HN SER 67 19.65 +/- 0.65 0.011% * 0.1410% (0.24 0.02 0.02) = 0.000% QD2 LEU 37 - HN SER 67 17.32 +/- 0.85 0.026% * 0.0447% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1843 (0.60, 8.69, 114.78 ppm): 3 chemical-shift based assignments, quality = 0.419, support = 4.46, residual support = 26.8: QD2 LEU 68 - HN SER 67 5.18 +/- 0.17 88.465% * 99.2862% (0.42 4.46 26.84) = 99.974% kept QB ALA 24 - HN SER 67 7.34 +/- 0.14 11.110% * 0.1819% (0.17 0.02 0.02) = 0.023% QD1 LEU 35 - HN SER 67 12.67 +/- 0.31 0.425% * 0.5320% (0.50 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.217, support = 1.68, residual support = 22.4: HG2 MET 26 - HN LEU 68 5.79 +/- 0.37 40.752% * 45.5840% (0.42 3.26 43.56) = 51.487% kept HB2 ASP- 70 - HN LEU 68 5.96 +/- 0.39 34.582% * 50.3601% (0.53 2.85 7.68) = 48.270% HB2 ASP- 30 - HN LEU 68 6.53 +/- 0.23 19.233% * 0.3536% (0.53 0.02 2.34) = 0.189% HB2 ASP- 63 - HN LEU 68 8.77 +/- 0.86 3.854% * 0.3536% (0.53 0.02 0.02) = 0.038% HE2 LYS+ 33 - HN LEU 68 13.07 +/- 1.07 0.336% * 0.5602% (0.84 0.02 0.02) = 0.005% HE3 LYS+ 58 - HN LEU 68 13.72 +/- 1.24 0.265% * 0.5602% (0.84 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN LEU 68 11.64 +/- 0.88 0.674% * 0.1928% (0.29 0.02 0.02) = 0.004% HD3 LYS+ 33 - HN LEU 68 14.04 +/- 0.61 0.196% * 0.5602% (0.84 0.02 0.02) = 0.003% HB2 PHE 51 - HN LEU 68 16.10 +/- 0.68 0.086% * 0.4291% (0.64 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 68 21.52 +/- 0.58 0.015% * 0.2131% (0.32 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 68 25.29 +/- 0.65 0.006% * 0.4291% (0.64 0.02 0.02) = 0.000% HB3 TYR 107 - HN LEU 68 43.14 +/- 8.39 0.001% * 0.4041% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.34 A, eliminated. Peak unassigned. Peak 1845 (1.79, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 0.0106, residual support = 0.674: HB3 LYS+ 66 - HN LEU 68 7.50 +/- 0.05 52.856% * 21.7304% (0.84 0.02 1.27) = 52.976% kept QB GLU- 3 - HN LEU 68 8.12 +/- 0.49 33.768% * 24.2303% (0.94 0.02 0.02) = 37.738% HB2 LEU 61 - HN LEU 68 10.36 +/- 0.42 7.929% * 16.6440% (0.64 0.02 0.02) = 6.087% HD2 LYS+ 20 - HN LEU 68 13.49 +/- 0.65 1.643% * 21.0180% (0.81 0.02 0.02) = 1.592% HB3 LYS+ 58 - HN LEU 68 12.45 +/- 0.67 2.677% * 10.5649% (0.41 0.02 0.02) = 1.304% QG2 THR 10 - HN LEU 68 14.29 +/- 0.38 1.127% * 5.8124% (0.23 0.02 0.02) = 0.302% Distance limit 5.50 A violated in 20 structures by 2.00 A, eliminated. Peak unassigned. Peak 1846 (1.92, 8.49, 117.89 ppm): 7 chemical-shift based assignments, quality = 0.173, support = 1.7, residual support = 23.8: HB2 LEU 71 - HN LEU 68 5.01 +/- 0.72 72.116% * 30.0617% (0.32 3.15 44.21) = 53.904% kept HB2 LYS+ 66 - HN LEU 68 5.95 +/- 0.08 27.255% * 68.0121% (0.84 2.71 1.27) = 46.090% HB3 LYS+ 33 - HN LEU 68 11.50 +/- 0.31 0.547% * 0.3842% (0.64 0.02 0.02) = 0.005% HB3 GLN 56 - HN LEU 68 17.82 +/- 0.65 0.040% * 0.5543% (0.93 0.02 0.02) = 0.001% HB3 GLU- 19 - HN LEU 68 18.10 +/- 0.40 0.035% * 0.3618% (0.61 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 68 25.64 +/- 2.66 0.005% * 0.5397% (0.91 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 68 29.43 +/- 4.78 0.003% * 0.0863% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.18 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.751, support = 4.78, residual support = 39.1: QD LYS+ 69 - HN LEU 68 4.58 +/- 0.41 74.676% * 96.6042% (0.75 4.78 39.15) = 99.947% kept HB3 LYS+ 69 - HN LEU 68 6.01 +/- 0.51 17.138% * 0.1557% (0.29 0.02 39.15) = 0.037% QD LYS+ 66 - HN LEU 68 7.32 +/- 0.42 5.264% * 0.1123% (0.21 0.02 1.27) = 0.008% HG LEU 61 - HN LEU 68 9.04 +/- 1.17 1.890% * 0.1123% (0.21 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN LEU 68 12.38 +/- 0.66 0.230% * 0.4868% (0.91 0.02 0.02) = 0.002% QD LYS+ 58 - HN LEU 68 12.48 +/- 1.13 0.253% * 0.4213% (0.78 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 68 12.45 +/- 0.67 0.204% * 0.3640% (0.68 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 68 14.29 +/- 0.38 0.089% * 0.4086% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN LEU 68 13.21 +/- 0.44 0.145% * 0.1123% (0.21 0.02 0.02) = 0.000% HB3 GLN 49 - HN LEU 68 14.62 +/- 0.44 0.079% * 0.1258% (0.23 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 68 18.40 +/- 0.52 0.019% * 0.3263% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LEU 68 19.55 +/- 0.43 0.014% * 0.4039% (0.75 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 68 59.04 +/- 8.41 0.000% * 0.3663% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 5.34, residual support = 36.6: HA SER 67 - HN LYS+ 69 3.99 +/- 0.08 91.622% * 98.6401% (0.76 5.34 36.65) = 99.976% kept HA SER 27 - HN LYS+ 69 6.01 +/- 0.23 8.164% * 0.2541% (0.52 0.02 0.02) = 0.023% HA LEU 61 - HN LYS+ 69 11.18 +/- 0.39 0.196% * 0.3692% (0.76 0.02 0.02) = 0.001% HA ARG+ 47 - HN LYS+ 69 18.29 +/- 0.47 0.010% * 0.2541% (0.52 0.02 0.02) = 0.000% HA MET 18 - HN LYS+ 69 20.78 +/- 0.21 0.005% * 0.3868% (0.79 0.02 0.02) = 0.000% HA PRO 17 - HN LYS+ 69 22.08 +/- 0.51 0.003% * 0.0956% (0.20 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.472, support = 3.11, residual support = 9.98: HG3 LYS+ 66 - HN ASP- 70 4.07 +/- 0.17 65.733% * 55.6829% (0.65 4.31 13.82) = 72.235% kept HG2 LYS+ 66 - HN ASP- 70 4.61 +/- 0.29 32.541% * 43.2232% (0.65 3.38 13.82) = 27.758% QB ALA 65 - HN ASP- 70 7.68 +/- 0.18 1.429% * 0.2261% (0.57 0.02 0.02) = 0.006% HB2 ARG+ 74 - HN ASP- 70 10.69 +/- 0.45 0.202% * 0.0978% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 70 13.04 +/- 0.93 0.067% * 0.2407% (0.61 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 70 16.06 +/- 0.27 0.017% * 0.2598% (0.66 0.02 0.02) = 0.000% HG13 ILE 9 - HN ASP- 70 17.96 +/- 0.65 0.009% * 0.0516% (0.13 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 70 24.35 +/- 0.45 0.001% * 0.2178% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 31 - HN ASP- 70 10.71 +/- 0.62 28.337% * 21.4428% (0.65 0.02 0.02) = 33.288% HB3 LEU 61 - HN ASP- 70 10.38 +/- 0.49 32.699% * 17.5169% (0.53 0.02 0.02) = 31.379% HG LEU 50 - HN ASP- 70 10.72 +/- 1.10 29.267% * 18.9759% (0.57 0.02 0.02) = 30.425% HG13 ILE 79 - HN ASP- 70 13.46 +/- 0.86 6.922% * 7.4621% (0.22 0.02 0.02) = 2.830% QG2 THR 10 - HN ASP- 70 16.06 +/- 0.27 2.371% * 15.1861% (0.46 0.02 0.02) = 1.972% QG LYS+ 99 - HN ASP- 70 29.63 +/- 4.65 0.161% * 7.4621% (0.22 0.02 0.02) = 0.066% QG2 THR 85 - HN ASP- 70 23.62 +/- 0.97 0.240% * 2.9606% (0.09 0.02 0.02) = 0.039% QB ALA 116 - HN ASP- 70 59.65 +/- 8.20 0.002% * 8.9935% (0.27 0.02 0.02) = 0.001% Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.248, support = 6.79, residual support = 68.8: QD2 LEU 71 - HN ASP- 70 4.94 +/- 0.57 98.127% * 98.1645% (0.25 6.79 68.77) = 99.994% kept HB3 LEU 50 - HN ASP- 70 10.39 +/- 0.44 1.332% * 0.2893% (0.25 0.02 0.02) = 0.004% QB ALA 81 - HN ASP- 70 14.88 +/- 0.36 0.151% * 0.6914% (0.59 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN ASP- 70 14.18 +/- 0.93 0.224% * 0.3456% (0.30 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 70 16.06 +/- 0.27 0.096% * 0.1820% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASP- 70 18.43 +/- 0.34 0.043% * 0.1350% (0.12 0.02 0.02) = 0.000% QG2 THR 11 - HN ASP- 70 19.97 +/- 0.59 0.026% * 0.1922% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.296, support = 6.54, residual support = 68.7: HG LEU 71 - HN ASP- 70 3.99 +/- 0.24 91.511% * 94.8485% (0.30 6.54 68.77) = 99.946% kept QD1 LEU 68 - HN ASP- 70 6.43 +/- 0.27 5.568% * 0.6338% (0.65 0.02 7.68) = 0.041% QD1 LEU 50 - HN ASP- 70 7.86 +/- 0.64 1.872% * 0.4441% (0.45 0.02 0.02) = 0.010% QD1 LEU 7 - HN ASP- 70 8.84 +/- 0.37 0.841% * 0.2899% (0.30 0.02 0.02) = 0.003% QG2 ILE 79 - HN ASP- 70 12.36 +/- 0.32 0.111% * 0.3922% (0.40 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 70 14.86 +/- 1.08 0.040% * 0.6240% (0.64 0.02 0.02) = 0.000% QG2 ILE 9 - HN ASP- 70 15.89 +/- 0.29 0.024% * 0.5799% (0.59 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 70 17.84 +/- 0.68 0.012% * 0.6116% (0.62 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 70 19.24 +/- 0.39 0.008% * 0.5609% (0.57 0.02 0.02) = 0.000% QG1 VAL 84 - HN ASP- 70 19.61 +/- 0.65 0.007% * 0.5969% (0.61 0.02 0.02) = 0.000% QG2 VAL 84 - HN ASP- 70 20.40 +/- 0.51 0.006% * 0.4183% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 0.0199, residual support = 0.0199: QB ALA 24 - HN ASP- 70 5.75 +/- 0.24 98.279% * 68.9064% (0.65 0.02 0.02) = 99.595% kept QD1 LEU 35 - HN ASP- 70 12.26 +/- 0.28 1.087% * 17.3354% (0.16 0.02 0.02) = 0.277% QD1 ILE 48 - HN ASP- 70 13.47 +/- 0.54 0.634% * 13.7582% (0.13 0.02 0.02) = 0.128% Distance limit 5.50 A violated in 14 structures by 0.27 A, eliminated. Peak unassigned. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.404, support = 0.0141, residual support = 0.0141: HA ALA 24 - HN ASP- 70 6.68 +/- 0.25 59.122% * 34.2127% (0.57 0.02 0.02) = 70.571% kept HA2 GLY 25 - HN ASP- 70 7.13 +/- 0.25 40.195% * 20.7511% (0.35 0.02 0.02) = 29.100% HA LYS+ 32 - HN ASP- 70 14.09 +/- 0.19 0.671% * 13.4538% (0.22 0.02 0.02) = 0.315% HD3 PRO 17 - HN ASP- 70 27.42 +/- 0.56 0.012% * 31.5823% (0.53 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 20 structures by 1.18 A, eliminated. Peak unassigned. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 4.88, residual support = 49.8: HB3 ASP- 70 - HN LYS+ 69 5.11 +/- 0.40 96.336% * 98.3722% (0.95 4.88 49.79) = 99.994% kept QB ASN 29 - HN LYS+ 69 10.95 +/- 0.37 1.093% * 0.2033% (0.48 0.02 0.02) = 0.002% HB3 ASP- 75 - HN LYS+ 69 10.05 +/- 0.55 1.860% * 0.0827% (0.20 0.02 0.02) = 0.002% HB3 ASP- 6 - HN LYS+ 69 12.54 +/- 0.41 0.485% * 0.1717% (0.41 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN LYS+ 69 14.71 +/- 1.39 0.212% * 0.3856% (0.91 0.02 0.02) = 0.001% QB MET 102 - HN LYS+ 69 31.56 +/- 5.34 0.005% * 0.3951% (0.93 0.02 0.02) = 0.000% QE LYS+ 99 - HN LYS+ 69 28.61 +/- 4.53 0.008% * 0.1873% (0.44 0.02 0.02) = 0.000% QB ASP- 105 - HN LYS+ 69 36.11 +/- 6.59 0.002% * 0.1289% (0.30 0.02 0.02) = 0.000% QB ASP- 112 - HN LYS+ 69 52.63 +/- 7.95 0.000% * 0.0732% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1857 (1.25, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.548, support = 0.0113, residual support = 0.0113: HG LEU 31 - HN LYS+ 69 8.91 +/- 0.58 50.373% * 21.4428% (0.97 0.02 0.02) = 56.619% kept HG LEU 50 - HN LYS+ 69 10.37 +/- 1.13 22.850% * 18.9759% (0.86 0.02 0.02) = 22.728% HB3 LEU 61 - HN LYS+ 69 10.57 +/- 0.40 17.704% * 17.5169% (0.79 0.02 0.02) = 16.256% HG13 ILE 79 - HN LYS+ 69 12.49 +/- 0.89 6.628% * 7.4621% (0.34 0.02 0.02) = 2.593% QG2 THR 10 - HN LYS+ 69 14.96 +/- 0.32 2.187% * 15.1861% (0.69 0.02 0.02) = 1.741% QG LYS+ 99 - HN LYS+ 69 28.99 +/- 4.51 0.096% * 7.4621% (0.34 0.02 0.02) = 0.038% QG2 THR 85 - HN LYS+ 69 23.23 +/- 0.88 0.161% * 2.9606% (0.13 0.02 0.02) = 0.025% QB ALA 116 - HN LYS+ 69 59.05 +/- 7.62 0.001% * 8.9935% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 3.41 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 0.0144, residual support = 2.46: HB2 ARG+ 74 - HN VAL 73 6.65 +/- 0.61 48.659% * 18.7428% (0.87 0.02 3.42) = 71.833% kept HG2 LYS+ 58 - HN VAL 73 8.38 +/- 0.97 15.335% * 6.7586% (0.31 0.02 0.02) = 8.163% HG3 LYS+ 66 - HN VAL 73 9.19 +/- 0.33 6.685% * 9.6443% (0.45 0.02 0.02) = 5.078% HG LEU 28 - HN VAL 73 8.30 +/- 1.42 19.252% * 3.0571% (0.14 0.02 0.02) = 4.636% QB ALA 65 - HN VAL 73 10.29 +/- 0.50 3.383% * 17.1868% (0.80 0.02 0.02) = 4.580% HG2 LYS+ 66 - HN VAL 73 9.53 +/- 0.34 5.397% * 8.8830% (0.41 0.02 0.02) = 3.776% QG2 THR 10 - HN VAL 73 12.12 +/- 0.36 1.242% * 19.5693% (0.91 0.02 0.02) = 1.915% QB ALA 13 - HN VAL 73 21.01 +/- 0.67 0.046% * 4.9406% (0.23 0.02 0.02) = 0.018% QG LYS+ 119 - HN VAL 73 71.52 +/- 7.68 0.000% * 11.2175% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 1.15 A, eliminated. Peak unassigned. Peak 1859 (1.27, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.608, support = 0.0158, residual support = 0.695: HG LEU 50 - HN VAL 73 5.80 +/- 1.17 72.098% * 12.1974% (0.77 0.02 0.88) = 79.172% kept HG LEU 31 - HN VAL 73 8.79 +/- 0.75 8.788% * 9.4467% (0.59 0.02 0.02) = 7.474% HG13 ILE 79 - HN VAL 73 9.45 +/- 1.16 4.213% * 13.8137% (0.87 0.02 0.02) = 5.239% HB3 LEU 31 - HN VAL 73 9.33 +/- 0.53 5.088% * 9.4467% (0.59 0.02 0.02) = 4.328% HB3 LEU 61 - HN VAL 73 8.90 +/- 0.94 6.574% * 2.8899% (0.18 0.02 0.02) = 1.710% QG2 THR 10 - HN VAL 73 12.12 +/- 0.36 1.039% * 10.8292% (0.68 0.02 0.02) = 1.013% QG LYS+ 21 - HN VAL 73 12.20 +/- 0.54 1.258% * 7.1080% (0.45 0.02 0.02) = 0.805% HG12 ILE 48 - HN VAL 73 12.33 +/- 0.85 0.909% * 2.8899% (0.18 0.02 0.02) = 0.236% QG LYS+ 99 - HN VAL 73 27.95 +/- 3.99 0.013% * 13.8137% (0.87 0.02 0.02) = 0.017% QG LYS+ 92 - HN VAL 73 24.18 +/- 2.83 0.020% * 3.2511% (0.20 0.02 0.02) = 0.006% QB ALA 116 - HN VAL 73 58.25 +/- 6.87 0.000% * 14.3137% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 0.63 A, eliminated. Peak unassigned. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 3.37, residual support = 17.2: HA VAL 73 - HN GLY 72 4.96 +/- 0.11 99.995% * 98.7630% (0.40 3.37 17.17) = 100.000% kept HB2 PHE 16 - HN GLY 72 26.09 +/- 0.85 0.005% * 1.2370% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 6.26, residual support = 36.5: HB2 ASP- 70 - HN GLY 72 5.13 +/- 0.25 87.245% * 98.0457% (0.77 6.26 36.53) = 99.949% kept HD3 ARG+ 74 - HN GLY 72 8.27 +/- 1.18 8.239% * 0.3601% (0.89 0.02 0.02) = 0.035% HB2 ASP- 63 - HN GLY 72 8.82 +/- 0.52 3.880% * 0.3130% (0.77 0.02 0.02) = 0.014% HB2 ASP- 30 - HN GLY 72 12.39 +/- 0.34 0.452% * 0.3130% (0.77 0.02 0.02) = 0.002% HB2 ASP- 54 - HN GLY 72 15.97 +/- 0.91 0.109% * 0.3236% (0.80 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLY 72 17.18 +/- 0.72 0.066% * 0.3130% (0.77 0.02 0.02) = 0.000% HB3 PHE 16 - HN GLY 72 26.17 +/- 0.60 0.005% * 0.2758% (0.68 0.02 0.02) = 0.000% HB3 TYR 100 - HN GLY 72 32.83 +/- 5.37 0.004% * 0.0557% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 6.26, residual support = 36.5: HB3 ASP- 70 - HN GLY 72 5.18 +/- 0.26 99.024% * 98.4990% (0.65 6.26 36.53) = 99.998% kept HB2 ASP- 75 - HN GLY 72 11.84 +/- 0.52 0.771% * 0.1204% (0.25 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN GLY 72 15.43 +/- 1.74 0.197% * 0.3468% (0.71 0.02 0.02) = 0.001% QB MET 102 - HN GLY 72 31.88 +/- 4.83 0.005% * 0.3310% (0.68 0.02 0.02) = 0.000% QB ASP- 105 - HN GLY 72 36.23 +/- 6.53 0.003% * 0.3884% (0.80 0.02 0.02) = 0.000% QB ASP- 112 - HN GLY 72 52.66 +/- 7.78 0.000% * 0.3145% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 7.69, residual support = 68.8: HB3 ASP- 70 - HN LEU 71 3.63 +/- 0.43 99.339% * 97.3928% (0.67 7.69 68.77) = 100.000% kept HE2 LYS+ 32 - HN LEU 71 13.91 +/- 1.76 0.054% * 0.2791% (0.74 0.02 0.02) = 0.000% HB2 ASP- 75 - HN GLU- 8 9.53 +/- 0.55 0.435% * 0.0218% (0.06 0.02 0.02) = 0.000% HB2 ASP- 75 - HN LEU 71 13.10 +/- 0.44 0.060% * 0.0969% (0.26 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 54 12.50 +/- 0.25 0.074% * 0.0710% (0.19 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 54 19.08 +/- 0.78 0.005% * 0.1855% (0.49 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN GLU- 8 16.12 +/- 0.65 0.016% * 0.0627% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 54 21.34 +/- 1.19 0.003% * 0.2045% (0.54 0.02 0.02) = 0.000% HB3 ASP- 70 - HN GLU- 8 17.52 +/- 0.40 0.009% * 0.0569% (0.15 0.02 0.02) = 0.000% QB MET 102 - HN LEU 71 31.17 +/- 5.25 0.001% * 0.2664% (0.70 0.02 0.02) = 0.000% QB ASP- 105 - HN LEU 71 35.70 +/- 6.90 0.001% * 0.3126% (0.83 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 54 30.50 +/- 3.42 0.000% * 0.1952% (0.52 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 54 33.90 +/- 5.15 0.000% * 0.2290% (0.60 0.02 0.02) = 0.000% QB MET 102 - HN GLU- 8 26.20 +/- 3.38 0.001% * 0.0598% (0.16 0.02 0.02) = 0.000% QB ASP- 105 - HN GLU- 8 30.24 +/- 4.28 0.000% * 0.0702% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 71 52.20 +/- 8.24 0.000% * 0.2531% (0.67 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 54 49.79 +/- 6.40 0.000% * 0.1855% (0.49 0.02 0.02) = 0.000% QB ASP- 112 - HN GLU- 8 46.95 +/- 5.16 0.000% * 0.0569% (0.15 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.742, support = 6.03, residual support = 6.0: HA LEU 68 - HN GLY 72 4.28 +/- 0.21 94.260% * 97.3928% (0.74 6.03 6.00) = 99.978% kept HB3 SER 67 - HN GLY 72 6.86 +/- 0.30 5.699% * 0.3571% (0.82 0.02 0.02) = 0.022% HA LYS+ 33 - HN GLY 72 17.52 +/- 0.32 0.020% * 0.1194% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 72 22.44 +/- 0.43 0.005% * 0.3859% (0.89 0.02 0.02) = 0.000% HB THR 41 - HN GLY 72 23.90 +/- 0.72 0.003% * 0.3791% (0.87 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 72 24.28 +/- 0.46 0.003% * 0.3231% (0.74 0.02 0.02) = 0.000% QB SER 95 - HN GLY 72 28.10 +/- 3.04 0.002% * 0.3791% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 72 22.24 +/- 0.34 0.005% * 0.0965% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 72 25.22 +/- 0.72 0.002% * 0.1075% (0.25 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 72 47.34 +/- 8.55 0.000% * 0.3733% (0.86 0.02 0.02) = 0.000% QB SER 103 - HN GLY 72 34.24 +/- 4.76 0.001% * 0.0861% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1865 (2.20, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.275, support = 2.24, residual support = 4.95: HB2 LEU 68 - HN ASP- 70 5.64 +/- 0.21 62.492% * 42.5091% (0.43 3.47 7.68) = 64.429% kept HG LEU 68 - HN ASP- 70 6.64 +/- 0.55 26.654% * 54.9051% (0.50 3.79 7.68) = 35.493% HB2 MET 26 - HN ASP- 70 9.00 +/- 0.38 3.881% * 0.2894% (0.50 0.02 0.02) = 0.027% HG2 GLU- 3 - HN ASP- 70 10.36 +/- 1.95 3.310% * 0.3163% (0.55 0.02 0.02) = 0.025% HG3 GLU- 3 - HN ASP- 70 10.51 +/- 1.80 2.797% * 0.3163% (0.55 0.02 0.02) = 0.021% HG2 PRO 23 - HN ASP- 70 11.98 +/- 0.20 0.670% * 0.2144% (0.37 0.02 0.02) = 0.003% HG2 GLN 49 - HN ASP- 70 16.74 +/- 0.79 0.095% * 0.1292% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 70 20.45 +/- 0.69 0.028% * 0.3582% (0.62 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 70 21.35 +/- 0.88 0.022% * 0.2450% (0.43 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 70 19.38 +/- 1.04 0.040% * 0.0584% (0.10 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 70 27.53 +/- 0.56 0.005% * 0.2894% (0.50 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 70 30.15 +/- 3.98 0.004% * 0.1698% (0.30 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 70 32.75 +/- 4.96 0.003% * 0.1992% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.17 A, eliminated. Peak unassigned. Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 2.93, residual support = 2.93: HB2 ARG+ 74 - HN GLY 76 5.28 +/- 0.17 95.473% * 97.8172% (0.86 2.94 2.93) = 99.970% kept QG2 THR 10 - HN GLY 76 8.96 +/- 0.11 4.098% * 0.6670% (0.86 0.02 0.02) = 0.029% HG LEU 28 - HN GLY 76 14.81 +/- 0.99 0.224% * 0.2552% (0.33 0.02 0.02) = 0.001% QB ALA 65 - HN GLY 76 17.72 +/- 0.32 0.069% * 0.3849% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN GLY 76 17.38 +/- 0.48 0.078% * 0.1514% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN GLY 76 18.16 +/- 0.40 0.059% * 0.1346% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLY 76 71.10 +/- 6.59 0.000% * 0.5898% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.63, residual support = 38.4: HB2 ARG+ 74 - HN TYR 77 4.40 +/- 0.27 97.079% * 98.2263% (0.98 3.63 38.45) = 99.984% kept QG2 THR 10 - HN TYR 77 8.08 +/- 0.09 2.680% * 0.5420% (0.98 0.02 0.02) = 0.015% HG LEU 28 - HN TYR 77 13.56 +/- 1.05 0.143% * 0.2073% (0.37 0.02 0.02) = 0.000% QB ALA 65 - HN TYR 77 16.75 +/- 0.31 0.035% * 0.3128% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN TYR 77 16.71 +/- 0.36 0.035% * 0.1230% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN TYR 77 17.35 +/- 0.29 0.028% * 0.1093% (0.20 0.02 0.02) = 0.000% QG LYS+ 119 - HN TYR 77 70.62 +/- 6.71 0.000% * 0.4792% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1868 (1.66, 7.61, 121.44 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 4.05, residual support = 15.7: HG LEU 7 - HN TYR 77 5.05 +/- 0.22 72.137% * 96.9100% (0.96 4.06 15.71) = 99.843% kept HB2 LEU 7 - HN TYR 77 6.15 +/- 0.19 22.429% * 0.4134% (0.83 0.02 15.71) = 0.132% QG2 THR 10 - HN TYR 77 8.08 +/- 0.09 4.347% * 0.2780% (0.56 0.02 0.02) = 0.017% HB3 LYS+ 58 - HN TYR 77 10.47 +/- 0.39 0.947% * 0.4944% (1.00 0.02 24.66) = 0.007% HG2 LYS+ 34 - HN TYR 77 15.51 +/- 0.68 0.088% * 0.0764% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 77 17.51 +/- 0.51 0.042% * 0.1376% (0.28 0.02 0.02) = 0.000% QD LYS+ 99 - HN TYR 77 28.07 +/- 3.04 0.003% * 0.4939% (1.00 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 77 24.46 +/- 1.63 0.006% * 0.2035% (0.41 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 77 66.53 +/- 6.29 0.000% * 0.4906% (0.99 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 77 70.63 +/- 6.57 0.000% * 0.2802% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 74.52 +/- 6.45 0.000% * 0.2219% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.63, residual support = 38.4: HB3 ARG+ 74 - HN TYR 77 5.25 +/- 0.26 95.723% * 99.8533% (0.83 3.63 38.45) = 99.993% kept QD2 LEU 31 - HN TYR 77 8.93 +/- 0.37 4.277% * 0.1467% (0.22 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 2.62, residual support = 3.65: HB2 ASP- 6 - HN TYR 77 5.04 +/- 0.36 87.948% * 96.4140% (0.41 2.62 3.65) = 99.856% kept HB2 TYR 5 - HN TYR 77 7.12 +/- 0.27 12.001% * 1.0123% (0.56 0.02 0.02) = 0.143% HG2 GLU- 36 - HN TYR 77 19.00 +/- 0.87 0.034% * 1.7722% (0.99 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 77 21.01 +/- 0.69 0.018% * 0.8016% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.277, support = 3.17, residual support = 8.04: HB2 ASP- 75 - HN TYR 77 5.17 +/- 0.18 99.775% * 91.8467% (0.28 3.17 8.04) = 99.996% kept HB3 ASP- 70 - HN TYR 77 15.01 +/- 0.28 0.171% * 1.5126% (0.72 0.02 0.02) = 0.003% HE2 LYS+ 32 - HN TYR 77 18.57 +/- 0.93 0.049% * 1.6680% (0.80 0.02 0.02) = 0.001% QB MET 102 - HN TYR 77 30.27 +/- 3.46 0.003% * 1.5919% (0.76 0.02 0.02) = 0.000% QB ASP- 105 - HN TYR 77 34.10 +/- 4.56 0.002% * 1.8682% (0.89 0.02 0.02) = 0.000% QB ASP- 112 - HN TYR 77 50.47 +/- 5.61 0.000% * 1.5126% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 0.02, residual support = 0.02: HA VAL 73 - HN ILE 79 8.53 +/- 0.49 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.198, support = 2.15, residual support = 7.06: HB3 PHE 51 - HN ILE 79 5.59 +/- 0.08 97.362% * 94.2987% (0.20 2.15 7.07) = 99.896% kept HB2 TYR 5 - HN ILE 79 10.47 +/- 0.26 2.280% * 3.9337% (0.89 0.02 0.02) = 0.098% HG2 GLU- 36 - HN ILE 79 14.39 +/- 0.79 0.358% * 1.7675% (0.40 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 7 structures by 0.10 A, kept. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.664, support = 7.75, residual support = 40.8: HB ILE 79 - HN HIS 80 4.29 +/- 0.11 77.341% * 97.8000% (0.66 7.75 40.80) = 99.959% kept HG3 GLN 49 - HN HIS 80 5.48 +/- 0.26 18.450% * 0.1253% (0.33 0.02 77.96) = 0.031% HG3 GLU- 60 - HN HIS 80 8.86 +/- 0.46 1.061% * 0.2376% (0.63 0.02 0.02) = 0.003% QB MET 18 - HN HIS 80 8.76 +/- 0.20 1.080% * 0.2308% (0.61 0.02 0.02) = 0.003% HB ILE 9 - HN HIS 80 8.53 +/- 0.23 1.274% * 0.1354% (0.36 0.02 0.02) = 0.002% HG3 MET 46 - HN HIS 80 10.11 +/- 0.28 0.461% * 0.1967% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN HIS 80 12.17 +/- 0.30 0.150% * 0.1768% (0.47 0.02 0.02) = 0.000% HB2 GLU- 19 - HN HIS 80 13.57 +/- 0.40 0.078% * 0.0716% (0.19 0.02 0.02) = 0.000% HB3 MET 26 - HN HIS 80 13.67 +/- 0.71 0.077% * 0.0509% (0.13 0.02 0.02) = 0.000% QB LYS+ 99 - HN HIS 80 20.62 +/- 2.49 0.009% * 0.2523% (0.66 0.02 0.02) = 0.000% QG MET 96 - HN HIS 80 20.42 +/- 2.89 0.010% * 0.1768% (0.47 0.02 0.02) = 0.000% HB VAL 97 - HN HIS 80 23.26 +/- 3.45 0.005% * 0.1967% (0.52 0.02 0.02) = 0.000% QG MET 102 - HN HIS 80 23.82 +/- 3.40 0.004% * 0.1058% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HN HIS 80 56.10 +/- 6.59 0.000% * 0.2434% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1875 (1.80, 9.24, 128.32 ppm): 9 chemical-shift based assignments, quality = 0.152, support = 2.66, residual support = 19.5: QG2 THR 10 - HN HIS 80 4.75 +/- 0.08 79.998% * 89.4076% (0.15 2.66 19.55) = 99.767% kept HB2 LEU 61 - HN HIS 80 7.64 +/- 0.29 4.783% * 1.1211% (0.25 0.02 0.02) = 0.075% HG LEU 35 - HN HIS 80 7.24 +/- 0.80 8.278% * 0.5911% (0.13 0.02 0.02) = 0.068% HB3 LYS+ 58 - HN HIS 80 8.54 +/- 0.37 2.478% * 1.1761% (0.27 0.02 0.02) = 0.041% HB2 LEU 35 - HN HIS 80 8.30 +/- 0.31 2.887% * 0.5911% (0.13 0.02 0.02) = 0.024% HB3 MET 46 - HN HIS 80 9.46 +/- 0.19 1.300% * 1.0189% (0.23 0.02 0.02) = 0.018% HD2 LYS+ 20 - HN HIS 80 12.73 +/- 0.55 0.225% * 1.6912% (0.38 0.02 0.02) = 0.005% QB GLU- 3 - HN HIS 80 18.29 +/- 0.28 0.025% * 2.5911% (0.59 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN HIS 80 17.90 +/- 0.33 0.028% * 1.8118% (0.41 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.439, support = 3.18, residual support = 56.4: HB3 GLN 49 - HN HIS 80 4.56 +/- 0.25 53.566% * 65.9310% (0.61 4.40 77.96) = 72.325% kept QG2 THR 10 - HN HIS 80 4.75 +/- 0.08 41.817% * 32.2967% (0.49 2.66 19.55) = 27.658% HB3 LYS+ 58 - HN HIS 80 8.54 +/- 0.37 1.305% * 0.2952% (0.60 0.02 0.02) = 0.008% HB2 LEU 57 - HN HIS 80 9.01 +/- 0.96 1.202% * 0.1628% (0.33 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN HIS 80 9.22 +/- 0.26 0.798% * 0.1141% (0.23 0.02 0.02) = 0.002% QD LYS+ 58 - HN HIS 80 9.30 +/- 0.22 0.766% * 0.1032% (0.21 0.02 0.02) = 0.002% HB VAL 73 - HN HIS 80 10.69 +/- 0.34 0.339% * 0.1255% (0.25 0.02 0.02) = 0.001% HB3 LEU 37 - HN HIS 80 16.11 +/- 0.48 0.028% * 0.3337% (0.68 0.02 0.02) = 0.000% QD LYS+ 66 - HN HIS 80 17.90 +/- 0.25 0.015% * 0.3087% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN HIS 80 14.41 +/- 0.29 0.055% * 0.0745% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN HIS 80 14.41 +/- 0.39 0.056% * 0.0586% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN HIS 80 14.52 +/- 0.33 0.053% * 0.0586% (0.12 0.02 0.02) = 0.000% QB ARG+ 115 - HN HIS 80 53.32 +/- 6.39 0.000% * 0.1375% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1877 (1.44, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.125, support = 4.77, residual support = 30.1: HG12 ILE 79 - HN HIS 80 3.58 +/- 0.57 77.138% * 37.1065% (0.17 6.47 40.80) = 73.729% kept QG2 THR 10 - HN HIS 80 4.75 +/- 0.08 16.627% * 61.1867% (0.68 2.66 19.55) = 26.206% HG2 ARG+ 78 - HN HIS 80 6.51 +/- 1.18 4.892% * 0.4243% (0.63 0.02 0.02) = 0.053% HG13 ILE 9 - HN HIS 80 8.38 +/- 0.69 0.637% * 0.4506% (0.66 0.02 0.02) = 0.007% HG2 LYS+ 58 - HN HIS 80 8.24 +/- 0.21 0.617% * 0.2237% (0.33 0.02 0.02) = 0.004% QB ALA 13 - HN HIS 80 11.65 +/- 0.32 0.080% * 0.2788% (0.41 0.02 2.41) = 0.001% HG3 LYS+ 66 - HN HIS 80 18.49 +/- 0.27 0.005% * 0.1568% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN HIS 80 18.95 +/- 0.30 0.004% * 0.1725% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.115, support = 1.43, residual support = 24.5: QB ALA 81 - HN HIS 80 4.69 +/- 0.05 50.112% * 51.1557% (0.21 2.61 44.68) = 54.838% kept QG2 THR 10 - HN HIS 80 4.75 +/- 0.08 46.441% * 45.3891% (0.18 2.66 19.55) = 45.092% QG2 THR 11 - HN HIS 80 7.80 +/- 0.43 2.537% * 1.0623% (0.57 0.02 12.34) = 0.058% HG3 LYS+ 20 - HN HIS 80 11.26 +/- 0.52 0.275% * 0.9235% (0.49 0.02 0.02) = 0.005% HG3 LYS+ 32 - HN HIS 80 12.06 +/- 0.35 0.177% * 1.2466% (0.66 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN HIS 80 10.30 +/- 0.31 0.457% * 0.2227% (0.12 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 0.0161, residual support = 8.48: HB2 GLN 49 - HN ALA 81 6.47 +/- 0.17 51.581% * 24.3027% (0.91 0.02 10.53) = 80.574% kept HG2 MET 46 - HN ALA 81 6.72 +/- 0.74 43.936% * 4.4102% (0.16 0.02 0.30) = 12.455% HB VAL 84 - HN ALA 81 10.68 +/- 0.60 2.732% * 25.1265% (0.94 0.02 0.02) = 4.412% HG2 GLU- 19 - HN ALA 81 12.52 +/- 0.31 1.016% * 21.0341% (0.79 0.02 0.02) = 1.373% HB3 TYR 22 - HN ALA 81 13.21 +/- 0.50 0.735% * 25.1265% (0.94 0.02 0.02) = 1.187% Distance limit 5.50 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.476, support = 1.32, residual support = 0.726: HB ILE 79 - HN ALA 81 6.70 +/- 0.10 18.297% * 67.9483% (0.92 2.55 1.40) = 51.682% kept HB ILE 9 - HN ALA 81 5.85 +/- 0.24 41.365% * 27.6854% (0.49 1.93 3.01) = 47.607% QB MET 18 - HN ALA 81 6.61 +/- 0.22 19.766% * 0.4881% (0.84 0.02 0.02) = 0.401% HG3 MET 46 - HN ALA 81 7.24 +/- 0.24 11.577% * 0.4159% (0.72 0.02 0.30) = 0.200% HG3 GLN 49 - HN ALA 81 8.01 +/- 0.52 6.682% * 0.2649% (0.46 0.02 10.53) = 0.074% HG3 GLU- 60 - HN ALA 81 11.05 +/- 0.50 0.961% * 0.5024% (0.87 0.02 0.02) = 0.020% HB3 LYS+ 34 - HN ALA 81 11.64 +/- 0.26 0.675% * 0.3739% (0.65 0.02 0.02) = 0.010% HB2 GLU- 19 - HN ALA 81 12.93 +/- 0.29 0.354% * 0.1513% (0.26 0.02 0.02) = 0.002% QB LYS+ 99 - HN ALA 81 17.96 +/- 2.33 0.069% * 0.5335% (0.92 0.02 0.02) = 0.002% QG MET 96 - HN ALA 81 18.43 +/- 2.59 0.059% * 0.3739% (0.65 0.02 0.02) = 0.001% HB3 MET 26 - HN ALA 81 15.29 +/- 0.58 0.132% * 0.1077% (0.19 0.02 0.02) = 0.001% HB VAL 97 - HN ALA 81 20.68 +/- 3.12 0.032% * 0.4159% (0.72 0.02 0.02) = 0.001% QG MET 102 - HN ALA 81 21.01 +/- 3.38 0.032% * 0.2238% (0.39 0.02 0.02) = 0.000% HB VAL 114 - HN ALA 81 53.49 +/- 5.92 0.000% * 0.5149% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.20 A, eliminated. Peak unassigned. Peak 1881 (1.84, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.276, support = 1.27, residual support = 6.75: HB VAL 82 - HN ALA 81 4.93 +/- 0.88 40.155% * 53.5460% (0.53 2.45 12.98) = 51.965% kept QG2 THR 10 - HN ALA 81 4.63 +/- 0.09 46.829% * 42.3019% (0.15 6.91 31.44) = 47.875% HG LEU 35 - HN ALA 81 6.83 +/- 0.67 6.030% * 0.5301% (0.65 0.02 0.02) = 0.077% HB2 LEU 35 - HN ALA 81 7.41 +/- 0.27 2.957% * 0.5301% (0.65 0.02 0.02) = 0.038% HB3 MET 46 - HN ALA 81 7.82 +/- 0.23 2.104% * 0.3756% (0.46 0.02 0.30) = 0.019% HB2 LEU 50 - HN ALA 81 9.43 +/- 0.48 0.684% * 0.7700% (0.94 0.02 0.02) = 0.013% QB LYS+ 32 - HN ALA 81 9.03 +/- 0.30 0.871% * 0.4369% (0.53 0.02 0.02) = 0.009% HG2 LYS+ 32 - HN ALA 81 12.40 +/- 0.40 0.135% * 0.7648% (0.93 0.02 0.02) = 0.002% HG3 PRO 17 - HN ALA 81 13.44 +/- 0.65 0.079% * 0.4060% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 81 12.86 +/- 0.36 0.104% * 0.1669% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ALA 81 14.52 +/- 0.34 0.050% * 0.1718% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.18 A, eliminated. Peak unassigned. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.939, support = 6.91, residual support = 31.4: QG2 THR 10 - HN ALA 81 4.63 +/- 0.09 83.410% * 98.6522% (0.94 6.91 31.44) = 99.957% kept HG13 ILE 9 - HN ALA 81 6.65 +/- 0.43 10.144% * 0.2182% (0.72 0.02 3.01) = 0.027% HG2 ARG+ 78 - HN ALA 81 7.93 +/- 0.87 4.190% * 0.1847% (0.61 0.02 0.02) = 0.009% QB ALA 13 - HN ALA 81 8.67 +/- 0.40 1.992% * 0.2561% (0.84 0.02 0.02) = 0.006% HG2 LYS+ 58 - HN ALA 81 12.50 +/- 0.25 0.218% * 0.2286% (0.75 0.02 0.02) = 0.001% QB ALA 65 - HN ALA 81 17.27 +/- 0.25 0.031% * 0.0794% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 81 21.52 +/- 0.33 0.008% * 0.1847% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ALA 81 22.17 +/- 0.34 0.007% * 0.1961% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (1.27, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.696, support = 6.9, residual support = 31.4: QG2 THR 10 - HN ALA 81 4.63 +/- 0.09 66.753% * 97.6723% (0.70 6.91 31.44) = 99.838% kept HG13 ILE 79 - HN ALA 81 5.62 +/- 0.85 27.291% * 0.3606% (0.89 0.02 1.40) = 0.151% HG12 ILE 48 - HN ALA 81 8.08 +/- 0.99 4.154% * 0.0754% (0.19 0.02 5.42) = 0.005% HG LEU 31 - HN ALA 81 10.43 +/- 0.38 0.521% * 0.2466% (0.61 0.02 0.02) = 0.002% HG LEU 50 - HN ALA 81 10.95 +/- 0.40 0.390% * 0.3184% (0.79 0.02 0.02) = 0.002% HB3 LEU 31 - HN ALA 81 11.01 +/- 0.95 0.427% * 0.2466% (0.61 0.02 0.02) = 0.002% HB3 LEU 61 - HN ALA 81 11.41 +/- 0.42 0.308% * 0.0754% (0.19 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 81 14.71 +/- 0.16 0.064% * 0.1855% (0.46 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 81 17.68 +/- 2.41 0.031% * 0.3606% (0.89 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 81 15.11 +/- 1.05 0.060% * 0.0849% (0.21 0.02 0.02) = 0.000% QB ALA 116 - HN ALA 81 49.92 +/- 5.35 0.000% * 0.3736% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.609, support = 2.72, residual support = 13.4: HG2 MET 46 - HN VAL 82 3.55 +/- 1.04 91.115% * 96.7125% (0.61 2.72 13.39) = 99.899% kept HG2 GLN 49 - HN VAL 82 6.37 +/- 1.01 8.423% * 1.0265% (0.88 0.02 1.19) = 0.098% HG3 GLU- 36 - HN VAL 82 10.09 +/- 0.39 0.415% * 0.4643% (0.40 0.02 0.02) = 0.002% QG GLU- 94 - HN VAL 82 14.75 +/- 1.83 0.042% * 0.8983% (0.77 0.02 0.02) = 0.000% HG2 PRO 23 - HN VAL 82 20.22 +/- 0.29 0.006% * 0.8983% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.502, support = 4.31, residual support = 35.8: HB3 ARG+ 47 - HN VAL 82 3.89 +/- 0.52 95.690% * 96.9095% (0.50 4.31 35.85) = 99.974% kept QG2 THR 10 - HN VAL 82 8.07 +/- 0.08 1.512% * 0.7743% (0.87 0.02 0.02) = 0.013% HG12 ILE 79 - HN VAL 82 7.66 +/- 0.65 2.194% * 0.4816% (0.54 0.02 0.02) = 0.011% HG12 ILE 9 - HN VAL 82 10.15 +/- 0.67 0.432% * 0.2980% (0.33 0.02 0.02) = 0.001% QG LYS+ 33 - HN VAL 82 12.50 +/- 0.46 0.112% * 0.5454% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 82 14.27 +/- 0.45 0.050% * 0.1990% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 21 - HN VAL 82 18.77 +/- 0.32 0.009% * 0.7922% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 3.54, residual support = 19.3: HG3 MET 46 - HN VAL 84 4.88 +/- 0.49 96.967% * 94.8639% (0.57 3.54 19.27) = 99.986% kept QG MET 102 - HN VAL 84 17.61 +/- 3.55 0.599% * 0.7841% (0.83 0.02 0.02) = 0.005% HG3 GLU- 60 - HN VAL 84 10.68 +/- 0.58 1.167% * 0.3716% (0.40 0.02 0.02) = 0.005% HB ILE 9 - HN VAL 84 14.04 +/- 0.30 0.193% * 0.7190% (0.76 0.02 0.02) = 0.002% QB LYS+ 99 - HN VAL 84 12.16 +/- 2.01 0.720% * 0.1452% (0.15 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN VAL 84 16.18 +/- 0.32 0.082% * 0.6019% (0.64 0.02 0.02) = 0.001% HB ILE 79 - HN VAL 84 14.94 +/- 0.18 0.133% * 0.1452% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN VAL 84 15.91 +/- 0.43 0.091% * 0.1845% (0.20 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 84 20.81 +/- 0.64 0.018% * 0.8215% (0.87 0.02 0.02) = 0.000% HB2 GLU- 19 - HN VAL 84 21.78 +/- 0.29 0.014% * 0.8270% (0.88 0.02 0.02) = 0.000% HG2 PRO 17 - HN VAL 84 21.55 +/- 0.36 0.015% * 0.5362% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 MET 46 - HN VAL 84 5.89 +/- 0.23 53.597% * 7.9724% (0.43 0.02 19.27) = 49.734% HB VAL 82 - HN VAL 84 6.18 +/- 0.56 41.833% * 9.2729% (0.50 0.02 6.81) = 45.150% QB LYS+ 32 - HN VAL 84 10.31 +/- 0.37 1.867% * 9.2729% (0.50 0.02 0.02) = 2.015% HB2 LEU 35 - HN VAL 84 11.52 +/- 0.31 0.949% * 11.2507% (0.61 0.02 0.02) = 1.242% HG LEU 35 - HN VAL 84 12.80 +/- 0.50 0.510% * 11.2507% (0.61 0.02 0.02) = 0.667% HG2 LYS+ 32 - HN VAL 84 13.63 +/- 0.60 0.350% * 16.2338% (0.87 0.02 0.02) = 0.661% HB2 LEU 50 - HN VAL 84 15.80 +/- 0.42 0.145% * 16.3424% (0.88 0.02 0.02) = 0.275% QG2 THR 10 - HN VAL 84 12.39 +/- 0.14 0.621% * 2.5986% (0.14 0.02 0.02) = 0.188% HB3 LYS+ 58 - HN VAL 84 17.99 +/- 0.52 0.067% * 3.5421% (0.19 0.02 0.02) = 0.028% HG3 PRO 17 - HN VAL 84 21.55 +/- 0.51 0.023% * 8.6172% (0.46 0.02 0.02) = 0.023% HB2 LYS+ 58 - HN VAL 84 19.61 +/- 0.46 0.040% * 3.6465% (0.20 0.02 0.02) = 0.017% Peak unassigned. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.157, support = 3.31, residual support = 25.2: O HA THR 85 - HN GLY 86 3.38 +/- 0.16 59.198% * 97.2454% (0.16 3.31 25.25) = 99.926% kept HA VAL 84 - HN GLY 86 3.62 +/- 0.19 40.127% * 0.1031% (0.03 0.02 4.96) = 0.072% HA LYS+ 92 - HN GLY 86 9.02 +/- 1.81 0.306% * 0.2209% (0.06 0.02 0.02) = 0.001% HA GLU- 89 - HN GLY 86 9.60 +/- 0.47 0.116% * 0.2209% (0.06 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 86 11.27 +/- 2.31 0.089% * 0.2209% (0.06 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 86 10.99 +/- 2.48 0.131% * 0.1310% (0.04 0.02 0.02) = 0.000% HB THR 14 - HN GLY 86 12.76 +/- 0.78 0.022% * 0.1816% (0.05 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 86 14.29 +/- 0.53 0.011% * 0.2209% (0.06 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 86 26.45 +/- 0.44 0.000% * 0.5432% (0.15 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 35.45 +/- 0.48 0.000% * 0.5278% (0.14 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 36.53 +/- 1.02 0.000% * 0.2209% (0.06 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 59.17 +/- 7.24 0.000% * 0.1636% (0.04 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.156, support = 4.27, residual support = 25.3: QG2 THR 85 - HN GLY 86 3.31 +/- 0.82 99.959% * 99.5560% (0.16 4.27 25.25) = 100.000% kept QG2 THR 10 - HN GLY 86 14.34 +/- 0.30 0.032% * 0.2834% (0.09 0.02 0.02) = 0.000% HB3 LEU 61 - HN GLY 86 17.94 +/- 0.66 0.009% * 0.1605% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.152, support = 1.72, residual support = 1.71: O QA GLY 86 - HN GLY 86 2.26 +/- 0.03 97.481% * 96.2164% (0.15 1.72 1.71) = 99.988% kept QA GLY 87 - HN GLY 86 4.19 +/- 0.18 2.512% * 0.4351% (0.06 0.02 0.02) = 0.012% HA GLU- 36 - HN GLY 86 11.20 +/- 0.45 0.007% * 0.4766% (0.06 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 25.06 +/- 0.50 0.000% * 1.1188% (0.15 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 23.99 +/- 0.58 0.000% * 0.6564% (0.09 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 27.52 +/- 0.42 0.000% * 1.0967% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.137, support = 4.21, residual support = 25.3: T HN THR 85 - HN GLY 86 2.42 +/- 0.18 95.206% * 99.2141% (0.14 4.21 25.25) = 99.987% kept T HN VAL 84 - HN GLY 86 4.23 +/- 0.41 4.739% * 0.2646% (0.08 0.02 4.96) = 0.013% HN VAL 82 - HN GLY 86 8.63 +/- 0.41 0.054% * 0.2646% (0.08 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 16.51 +/- 0.60 0.001% * 0.1210% (0.04 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 39.23 +/- 1.28 0.000% * 0.1356% (0.04 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1893 (2.19, 8.34, 118.89 ppm): 13 chemical-shift based assignments, quality = 0.972, support = 2.08, residual support = 9.48: QG GLU- 89 - HN ASN 88 5.15 +/- 0.38 95.507% * 91.9502% (0.97 2.08 9.48) = 99.966% kept QG GLU- 98 - HN ASN 88 11.89 +/- 3.08 3.688% * 0.6881% (0.76 0.02 0.02) = 0.029% QG GLU- 101 - HN ASN 88 15.96 +/- 3.93 0.340% * 0.7521% (0.83 0.02 0.02) = 0.003% HG3 GLU- 36 - HN ASN 88 16.23 +/- 0.67 0.110% * 0.6185% (0.68 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASN 88 15.02 +/- 1.10 0.178% * 0.3379% (0.37 0.02 0.02) = 0.001% HB ILE 48 - HN ASN 88 15.51 +/- 0.46 0.140% * 0.1782% (0.20 0.02 0.02) = 0.000% HG LEU 68 - HN ASN 88 24.52 +/- 1.26 0.009% * 0.8826% (0.97 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASN 88 24.37 +/- 1.18 0.009% * 0.8312% (0.92 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASN 88 25.17 +/- 0.99 0.008% * 0.8312% (0.92 0.02 0.02) = 0.000% HB2 MET 26 - HN ASN 88 26.85 +/- 0.63 0.005% * 0.8826% (0.97 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASN 88 34.62 +/- 1.45 0.001% * 0.8984% (0.99 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASN 88 34.45 +/- 0.77 0.001% * 0.8984% (0.99 0.02 0.02) = 0.000% HG2 PRO 23 - HN ASN 88 29.33 +/- 0.62 0.003% * 0.2504% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.906, support = 0.0198, residual support = 0.0198: QG2 THR 85 - HN ASN 88 6.50 +/- 0.56 98.400% * 38.5715% (0.92 0.02 0.02) = 98.947% kept QG2 THR 10 - HN ASN 88 13.66 +/- 0.67 1.349% * 26.1293% (0.62 0.02 0.02) = 0.919% HB3 LEU 61 - HN ASN 88 19.14 +/- 0.55 0.163% * 27.0303% (0.64 0.02 0.02) = 0.115% HG LEU 31 - HN ASN 88 21.35 +/- 0.65 0.088% * 8.2690% (0.20 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 17 structures by 1.00 A, eliminated. Peak unassigned. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 2.96, residual support = 3.71: QB ALA 13 - HD22 ASN 88 4.98 +/- 0.38 98.924% * 96.4899% (0.81 2.96 3.71) = 99.993% kept QG2 THR 10 - HD22 ASN 88 11.47 +/- 0.50 0.753% * 0.7277% (0.90 0.02 0.02) = 0.006% HG13 ILE 9 - HD22 ASN 88 14.91 +/- 0.74 0.152% * 0.5561% (0.69 0.02 0.02) = 0.001% HG2 ARG+ 78 - HD22 ASN 88 16.09 +/- 1.33 0.112% * 0.4707% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 58 - HD22 ASN 88 19.18 +/- 0.97 0.035% * 0.5827% (0.72 0.02 0.02) = 0.000% QB ALA 65 - HD22 ASN 88 21.26 +/- 0.64 0.018% * 0.2023% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD22 ASN 88 28.38 +/- 0.75 0.003% * 0.4707% (0.58 0.02 0.02) = 0.000% HG2 LYS+ 66 - HD22 ASN 88 28.82 +/- 0.85 0.003% * 0.4998% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 MET 46 - HN ASP- 90 14.46 +/- 0.80 39.693% * 5.3430% (0.25 0.02 0.02) = 28.456% HB3 GLU- 36 - HN ASP- 90 17.53 +/- 0.73 12.255% * 10.8798% (0.50 0.02 0.02) = 17.890% QG MET 102 - HN ASP- 90 19.39 +/- 5.21 17.174% * 7.2123% (0.33 0.02 0.02) = 16.620% HG2 PRO 17 - HN ASP- 90 20.05 +/- 1.47 5.816% * 19.0469% (0.88 0.02 0.02) = 14.864% HB ILE 9 - HN ASP- 90 16.50 +/- 0.93 17.594% * 5.3430% (0.25 0.02 0.02) = 12.614% HB2 LYS+ 33 - HN ASP- 90 24.18 +/- 0.70 1.750% * 15.3877% (0.71 0.02 0.02) = 3.614% HB2 GLU- 19 - HN ASP- 90 23.76 +/- 1.07 1.952% * 10.1105% (0.47 0.02 0.02) = 2.648% HB3 MET 26 - HN ASP- 90 27.09 +/- 1.06 0.893% * 12.4315% (0.57 0.02 0.02) = 1.489% HB3 LYS+ 34 - HN ASP- 90 22.97 +/- 0.65 2.369% * 3.3655% (0.16 0.02 0.02) = 1.070% HG3 PRO 23 - HN ASP- 90 29.74 +/- 0.84 0.504% * 10.8798% (0.50 0.02 0.02) = 0.735% Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 14 chemical-shift based assignments, quality = 0.831, support = 0.0187, residual support = 0.0187: HB VAL 82 - HN ASP- 90 8.19 +/- 0.53 81.284% * 14.5536% (0.89 0.02 0.02) = 93.609% kept QB GLU- 60 - HN ASP- 90 15.11 +/- 1.38 2.524% * 7.6570% (0.47 0.02 0.02) = 1.529% QG2 THR 10 - HN ASP- 90 12.51 +/- 0.77 6.780% * 1.9885% (0.12 0.02 0.02) = 1.067% QB LYS+ 32 - HN ASP- 90 17.41 +/- 0.83 0.922% * 14.5536% (0.89 0.02 0.02) = 1.062% QB GLU- 98 - HN ASP- 90 15.22 +/- 2.23 2.956% * 3.2401% (0.20 0.02 0.02) = 0.758% HG3 PRO 17 - HN ASP- 90 19.41 +/- 1.55 0.518% * 14.5213% (0.89 0.02 0.02) = 0.596% HB VAL 39 - HN ASP- 90 14.88 +/- 0.80 2.359% * 1.9696% (0.12 0.02 0.02) = 0.368% HB2 LEU 50 - HN ASP- 90 19.47 +/- 0.96 0.474% * 8.8272% (0.54 0.02 0.02) = 0.331% HB2 LYS+ 58 - HN ASP- 90 21.76 +/- 1.17 0.249% * 11.6536% (0.71 0.02 0.02) = 0.230% HG2 LYS+ 32 - HN ASP- 90 21.86 +/- 0.96 0.239% * 7.0840% (0.43 0.02 0.02) = 0.134% HB2 LEU 35 - HN ASP- 90 18.28 +/- 0.66 0.676% * 2.2456% (0.14 0.02 0.02) = 0.120% HG LEU 35 - HN ASP- 90 18.57 +/- 0.93 0.616% * 2.2456% (0.14 0.02 0.02) = 0.109% HB3 LYS+ 58 - HN ASP- 90 20.39 +/- 1.15 0.370% * 2.3763% (0.14 0.02 0.02) = 0.070% HB2 LYS+ 69 - HN ASP- 90 30.69 +/- 0.93 0.030% * 7.0840% (0.43 0.02 0.02) = 0.017% Distance limit 5.40 A violated in 20 structures by 2.78 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.6, residual support = 1.79: QB ASN 88 - HN ASP- 90 3.76 +/- 0.84 99.990% * 97.9865% (0.87 1.60 1.79) = 100.000% kept HG2 GLU- 36 - HN ASP- 90 19.97 +/- 0.73 0.008% * 0.8081% (0.57 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASP- 90 25.49 +/- 0.94 0.002% * 1.2055% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.252, support = 0.0151, residual support = 0.0151: QA GLY 87 - HN ASP- 90 6.00 +/- 0.93 88.731% * 8.8754% (0.33 0.02 0.02) = 75.651% kept QA GLY 86 - HN ASP- 90 8.68 +/- 0.54 10.951% * 22.8220% (0.86 0.02 0.02) = 24.009% HA GLU- 36 - HN ASP- 90 16.49 +/- 0.70 0.276% * 9.7220% (0.36 0.02 0.02) = 0.257% HA2 GLY 76 - HN ASP- 90 25.57 +/- 0.96 0.020% * 22.3701% (0.84 0.02 0.02) = 0.043% HD3 PRO 23 - HN ASP- 90 27.82 +/- 0.97 0.012% * 22.8220% (0.86 0.02 0.02) = 0.026% HB3 SER 27 - HN ASP- 90 28.12 +/- 1.06 0.011% * 13.3885% (0.50 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 15 structures by 0.76 A, eliminated. Peak unassigned. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 2.87, residual support = 14.6: O HB2 ASP- 93 - HN ASP- 93 3.13 +/- 0.42 99.980% * 98.9365% (0.51 2.87 14.58) = 100.000% kept HB2 ASP- 44 - HN ASP- 93 15.63 +/- 1.96 0.019% * 0.4043% (0.30 0.02 0.02) = 0.000% HB3 PHE 51 - HN ASP- 93 22.53 +/- 1.54 0.001% * 0.6592% (0.48 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 2.87, residual support = 14.6: O HB3 ASP- 93 - HN ASP- 93 2.86 +/- 0.46 99.990% * 96.5705% (0.32 2.87 14.58) = 100.000% kept HB3 HIS 80 - HN ASP- 93 17.34 +/- 1.11 0.004% * 0.5835% (0.28 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ASP- 93 16.45 +/- 1.99 0.005% * 0.3423% (0.16 0.02 0.02) = 0.000% QG MET 18 - HN ASP- 93 21.23 +/- 0.89 0.001% * 1.1066% (0.52 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 93 29.95 +/- 1.25 0.000% * 0.8476% (0.40 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 93 33.64 +/- 1.31 0.000% * 0.3783% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 31.80 +/- 0.99 0.000% * 0.1711% (0.08 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1902 (1.29, 8.24, 122.29 ppm): 10 chemical-shift based assignments, quality = 0.419, support = 2.26, residual support = 4.35: QG LYS+ 92 - HN ASP- 93 3.96 +/- 0.55 99.328% * 93.4305% (0.42 2.26 4.35) = 99.994% kept QG LYS+ 99 - HN ASP- 93 13.53 +/- 3.27 0.622% * 0.7880% (0.40 0.02 0.02) = 0.005% HG12 ILE 48 - HN ASP- 93 17.61 +/- 1.60 0.019% * 0.7880% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 93 17.44 +/- 0.54 0.017% * 0.8088% (0.41 0.02 0.02) = 0.000% HG13 ILE 79 - HN ASP- 93 20.48 +/- 1.49 0.007% * 0.7880% (0.40 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 93 24.84 +/- 1.66 0.002% * 1.0220% (0.52 0.02 0.02) = 0.000% HG LEU 50 - HN ASP- 93 24.13 +/- 1.69 0.003% * 0.2571% (0.13 0.02 0.02) = 0.000% QG LYS+ 21 - HN ASP- 93 29.56 +/- 0.78 0.001% * 1.0220% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 93 45.45 +/- 7.93 0.000% * 0.7083% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ASP- 93 32.04 +/- 0.74 0.000% * 0.3870% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1903 (1.68, 8.24, 122.29 ppm): 6 chemical-shift based assignments, quality = 0.239, support = 0.0151, residual support = 0.0151: QD LYS+ 99 - HN ASP- 93 13.07 +/- 3.47 74.173% * 18.6650% (0.32 0.02 0.02) = 75.312% kept QG2 THR 10 - HN ASP- 93 17.44 +/- 0.54 17.789% * 15.8789% (0.27 0.02 0.02) = 15.366% HB3 LYS+ 58 - HN ASP- 93 23.41 +/- 2.11 4.505% * 30.1524% (0.51 0.02 0.02) = 7.389% HG LEU 7 - HN ASP- 93 26.27 +/- 1.37 1.663% * 12.6513% (0.22 0.02 0.02) = 1.145% HB2 LEU 7 - HN ASP- 93 25.51 +/- 1.05 1.848% * 7.6734% (0.13 0.02 0.02) = 0.771% QB LYS+ 118 - HN ASP- 93 53.55 +/- 8.43 0.021% * 14.9790% (0.25 0.02 0.02) = 0.017% Distance limit 5.36 A violated in 20 structures by 7.71 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 0.0152, residual support = 0.0152: HB2 MET 46 - HN ASP- 93 15.13 +/- 1.38 69.698% * 23.1815% (0.52 0.02 0.02) = 76.015% kept HB3 GLU- 36 - HN ASP- 93 18.65 +/- 1.48 19.806% * 20.1083% (0.45 0.02 0.02) = 18.738% HB2 LYS+ 33 - HN ASP- 93 25.38 +/- 1.34 3.128% * 14.9962% (0.34 0.02 0.02) = 2.207% HB2 LEU 71 - HN ASP- 93 26.78 +/- 1.88 2.555% * 11.2836% (0.25 0.02 0.02) = 1.357% HG3 PRO 23 - HN ASP- 93 32.52 +/- 1.27 0.733% * 20.1083% (0.45 0.02 0.02) = 0.694% HG2 PRO 17 - HN ASP- 93 26.79 +/- 0.84 2.486% * 5.1610% (0.12 0.02 0.02) = 0.604% HB3 GLU- 19 - HN ASP- 93 28.72 +/- 0.74 1.594% * 5.1610% (0.12 0.02 0.02) = 0.387% Distance limit 5.50 A violated in 20 structures by 9.63 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 2.45, residual support = 9.68: QG GLU- 94 - HN GLU- 94 3.78 +/- 0.50 94.188% * 97.5915% (0.77 2.45 9.68) = 99.983% kept HB VAL 84 - HN GLU- 94 7.66 +/- 1.64 5.712% * 0.2555% (0.25 0.02 0.02) = 0.016% HG2 MET 46 - HN GLU- 94 14.19 +/- 1.43 0.048% * 0.9007% (0.87 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 94 15.61 +/- 2.15 0.034% * 0.4473% (0.43 0.02 0.02) = 0.000% HB2 GLN 49 - HN GLU- 94 17.45 +/- 2.06 0.017% * 0.3449% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HN GLU- 94 28.56 +/- 1.55 0.001% * 0.2046% (0.20 0.02 0.02) = 0.000% HG2 PRO 23 - HN GLU- 94 32.58 +/- 1.55 0.000% * 0.2555% (0.25 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 0.0153, residual support = 0.0153: HB VAL 43 - HN GLU- 94 16.19 +/- 1.78 66.526% * 24.4288% (0.87 0.02 0.02) = 76.416% kept HB VAL 38 - HN GLU- 94 21.78 +/- 1.08 11.931% * 15.1161% (0.54 0.02 0.02) = 8.481% HB2 LEU 28 - HN GLU- 94 23.22 +/- 2.07 7.776% * 14.1098% (0.50 0.02 0.02) = 5.159% HB2 LEU 31 - HN GLU- 94 24.63 +/- 1.91 5.403% * 15.1161% (0.54 0.02 0.02) = 3.840% HG3 GLN 56 - HN GLU- 94 26.26 +/- 2.19 3.922% * 17.1193% (0.61 0.02 0.02) = 3.157% HB2 GLN 56 - HN GLU- 94 25.76 +/- 2.44 4.442% * 14.1098% (0.50 0.02 0.02) = 2.947% Distance limit 5.47 A violated in 20 structures by 10.72 A, eliminated. Peak unassigned. Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 4.25, residual support = 12.7: HB2 ASP- 93 - HN GLU- 94 3.64 +/- 0.43 99.915% * 99.2796% (0.85 4.25 12.67) = 100.000% kept HB2 ASP- 44 - HN GLU- 94 12.84 +/- 1.55 0.083% * 0.2739% (0.50 0.02 0.02) = 0.000% HB3 PHE 51 - HN GLU- 94 23.53 +/- 1.92 0.002% * 0.4466% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 3.27, residual support = 9.29: HB3 ASP- 93 - HN SER 95 4.57 +/- 0.56 98.890% * 97.1364% (0.79 3.27 9.29) = 99.997% kept QE LYS+ 99 - HN SER 95 12.42 +/- 2.37 1.066% * 0.2260% (0.30 0.02 0.02) = 0.003% HB3 HIS 80 - HN SER 95 20.14 +/- 1.57 0.019% * 0.5533% (0.74 0.02 0.02) = 0.000% QG MET 18 - HN SER 95 22.90 +/- 1.19 0.008% * 0.5533% (0.74 0.02 0.02) = 0.000% QB ASN 29 - HN SER 95 21.66 +/- 2.27 0.014% * 0.2045% (0.27 0.02 0.02) = 0.000% HB3 TYR 5 - HN SER 95 31.30 +/- 1.93 0.001% * 0.6493% (0.86 0.02 0.02) = 0.000% HB3 ASP- 75 - HN SER 95 35.46 +/- 1.93 0.001% * 0.4285% (0.57 0.02 0.02) = 0.000% HB3 ASP- 6 - HN SER 95 33.75 +/- 1.57 0.001% * 0.2486% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 4.25, residual support = 12.7: HB3 ASP- 93 - HN GLU- 94 3.88 +/- 0.42 99.908% * 97.6587% (0.54 4.25 12.67) = 100.000% kept HB3 ASP- 44 - HN GLU- 94 13.85 +/- 1.59 0.075% * 0.2337% (0.27 0.02 0.02) = 0.000% HB3 HIS 80 - HN GLU- 94 18.25 +/- 1.57 0.012% * 0.3984% (0.47 0.02 0.02) = 0.000% QG MET 18 - HN GLU- 94 21.93 +/- 1.11 0.004% * 0.7555% (0.88 0.02 0.02) = 0.000% HB3 TYR 5 - HN GLU- 94 29.83 +/- 1.75 0.001% * 0.5786% (0.68 0.02 0.02) = 0.000% HB3 ASP- 75 - HN GLU- 94 33.87 +/- 1.80 0.000% * 0.2583% (0.30 0.02 0.02) = 0.000% HB3 ASP- 6 - HN GLU- 94 32.26 +/- 1.53 0.000% * 0.1168% (0.14 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1910 (4.51, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.875, support = 3.34, residual support = 9.25: HA ASP- 93 - HN SER 95 4.39 +/- 0.36 61.456% * 96.8430% (0.88 3.35 9.29) = 99.639% kept HA MET 96 - HN SER 95 4.85 +/- 0.52 37.276% * 0.5743% (0.87 0.02 6.13) = 0.358% HA SER 45 - HN SER 95 10.27 +/- 2.02 0.862% * 0.1147% (0.17 0.02 0.02) = 0.002% HA PHE 91 - HN SER 95 10.69 +/- 0.38 0.296% * 0.1015% (0.15 0.02 0.02) = 0.001% HA ASP- 90 - HN SER 95 14.01 +/- 0.49 0.059% * 0.4208% (0.64 0.02 0.02) = 0.000% HB THR 11 - HN SER 95 18.57 +/- 1.33 0.011% * 0.5481% (0.83 0.02 0.02) = 0.000% HA THR 62 - HN SER 95 19.45 +/- 2.87 0.014% * 0.3281% (0.50 0.02 0.02) = 0.000% HA THR 14 - HN SER 95 20.49 +/- 1.59 0.006% * 0.5197% (0.79 0.02 0.02) = 0.000% HA ALA 13 - HN SER 95 17.29 +/- 1.86 0.019% * 0.1611% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - HN SER 95 29.40 +/- 1.23 0.001% * 0.1290% (0.20 0.02 0.02) = 0.000% HA PRO 23 - HN SER 95 34.32 +/- 1.91 0.000% * 0.2598% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1912 (1.69, 8.38, 124.36 ppm): 9 chemical-shift based assignments, quality = 0.143, support = 0.0155, residual support = 0.0155: QB LYS+ 92 - HN GLU- 98 13.48 +/- 1.71 70.333% * 10.9860% (0.18 0.02 0.02) = 77.619% kept QG2 THR 10 - HN GLU- 98 20.97 +/- 1.45 5.253% * 12.5922% (0.21 0.02 0.02) = 6.644% HD2 LYS+ 33 - HN GLU- 98 20.80 +/- 4.41 13.847% * 4.1232% (0.07 0.02 0.02) = 5.735% HG LEU 37 - HN GLU- 98 21.02 +/- 3.08 6.853% * 5.2884% (0.09 0.02 0.02) = 3.641% QD LYS+ 109 - HN GLU- 98 28.35 +/- 5.41 2.298% * 14.0594% (0.24 0.02 0.02) = 3.245% HB3 LYS+ 58 - HN GLU- 98 28.88 +/- 3.56 1.090% * 25.0839% (0.42 0.02 0.02) = 2.747% HB VAL 4 - HN GLU- 98 35.95 +/- 3.25 0.224% * 13.0073% (0.22 0.02 0.02) = 0.293% QB LYS+ 119 - HN GLU- 98 51.39 +/- 7.73 0.067% * 7.4299% (0.12 0.02 0.02) = 0.050% QB LYS+ 120 - HN GLU- 98 54.98 +/- 7.91 0.034% * 7.4299% (0.12 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 20 structures by 7.98 A, eliminated. Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.89, residual support = 51.7: O HB2 TYR 100 - HN TYR 100 3.24 +/- 0.35 99.953% * 96.0479% (0.38 3.89 51.74) = 100.000% kept HE3 LYS+ 32 - HN TYR 100 21.09 +/- 5.85 0.026% * 0.3338% (0.26 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 100 17.27 +/- 2.31 0.007% * 0.5454% (0.42 0.02 0.02) = 0.000% HB2 TYR 100 - HN TYR 107 19.82 +/- 2.31 0.003% * 0.5087% (0.39 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 100 17.27 +/- 2.45 0.009% * 0.1530% (0.12 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN TYR 107 31.75 +/- 6.62 0.001% * 0.5622% (0.44 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN TYR 107 34.70 +/- 8.70 0.001% * 0.3440% (0.27 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 31.15 +/- 7.47 0.001% * 0.1577% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 100 34.04 +/- 2.87 0.000% * 0.4935% (0.38 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 32.93 +/- 3.50 0.000% * 0.1699% (0.13 0.02 0.02) = 0.000% HB2 ASP- 52 - HN TYR 107 43.42 +/- 6.88 0.000% * 0.5087% (0.39 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 107 43.12 +/- 7.74 0.000% * 0.1751% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1914 (1.66, 8.14, 121.54 ppm): 22 chemical-shift based assignments, quality = 0.426, support = 1.78, residual support = 5.86: QD LYS+ 99 - HN TYR 100 4.06 +/- 0.57 99.865% * 86.6634% (0.43 1.78 5.86) = 99.999% kept QD LYS+ 99 - HN TYR 107 19.38 +/- 3.94 0.041% * 1.0056% (0.44 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 100 17.64 +/- 2.97 0.036% * 0.4020% (0.18 0.02 0.02) = 0.000% QD LYS+ 92 - HN TYR 107 28.72 +/- 8.87 0.020% * 0.4143% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 100 18.64 +/- 2.15 0.017% * 0.2719% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 100 21.06 +/- 2.13 0.007% * 0.5493% (0.24 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 100 27.24 +/- 3.26 0.002% * 0.8167% (0.36 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 100 28.63 +/- 3.44 0.001% * 0.9436% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 100 30.27 +/- 3.80 0.001% * 0.9767% (0.43 0.02 0.02) = 0.000% QG2 THR 10 - HN TYR 107 29.12 +/- 4.82 0.001% * 0.5662% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 100 24.48 +/- 4.13 0.004% * 0.1509% (0.07 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 107 32.98 +/- 1.80 0.001% * 0.9989% (0.44 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN TYR 107 32.12 +/- 6.22 0.001% * 0.2802% (0.12 0.02 0.02) = 0.000% HB2 LEU 7 - HN TYR 107 37.45 +/- 5.58 0.000% * 0.8418% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN TYR 107 41.27 +/- 7.63 0.000% * 1.0067% (0.44 0.02 0.02) = 0.000% HG LEU 7 - HN TYR 107 38.94 +/- 5.88 0.000% * 0.9727% (0.43 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 107 37.40 +/- 2.29 0.000% * 0.5706% (0.25 0.02 0.02) = 0.000% QB LYS+ 118 - HN TYR 100 47.12 +/- 5.98 0.000% * 0.9692% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN TYR 107 35.33 +/- 7.01 0.001% * 0.1555% (0.07 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 107 41.55 +/- 2.12 0.000% * 0.4519% (0.20 0.02 0.02) = 0.000% QD LYS+ 119 - HN TYR 100 50.69 +/- 6.41 0.000% * 0.5536% (0.24 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 100 54.69 +/- 6.67 0.000% * 0.4384% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.01, residual support = 16.7: HB2 TYR 100 - HN GLU- 101 3.56 +/- 0.77 95.749% * 98.4536% (0.84 4.01 16.71) = 99.999% kept HE3 LYS+ 32 - HN LEU 28 7.45 +/- 1.62 4.115% * 0.0123% (0.02 0.02 5.97) = 0.001% HD3 ARG+ 47 - HN GLU- 101 19.24 +/- 2.89 0.013% * 0.3944% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 101 22.71 +/- 5.76 0.028% * 0.1520% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN LEU 28 14.29 +/- 1.35 0.046% * 0.0241% (0.04 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 28.05 +/- 6.49 0.021% * 0.0397% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 28 15.79 +/- 0.58 0.019% * 0.0318% (0.05 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 28 18.49 +/- 0.64 0.008% * 0.0241% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN GLU- 101 34.29 +/- 3.59 0.000% * 0.2987% (0.51 0.02 0.02) = 0.000% HB2 ASP- 52 - HN GLU- 101 35.27 +/- 2.74 0.000% * 0.2987% (0.51 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 34.32 +/- 4.01 0.000% * 0.0813% (0.14 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 45.72 +/- 7.60 0.000% * 0.0653% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 112 49.08 +/- 9.23 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 56.68 +/- 8.89 0.000% * 0.0494% (0.08 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 56.76 +/- 8.21 0.000% * 0.0494% (0.08 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 4.01, residual support = 16.7: HB3 TYR 100 - HN GLU- 101 4.29 +/- 0.34 99.709% * 99.0300% (0.61 4.01 16.71) = 99.998% kept HB2 ASP- 83 - HN GLU- 101 14.72 +/- 3.25 0.244% * 0.6807% (0.84 0.02 0.02) = 0.002% HB3 TYR 100 - HN LEU 28 27.47 +/- 6.40 0.034% * 0.0399% (0.05 0.02 0.02) = 0.000% HB2 ASP- 83 - HN LEU 28 19.75 +/- 0.52 0.012% * 0.0549% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 34.99 +/- 3.98 0.001% * 0.0818% (0.10 0.02 0.02) = 0.000% HB2 ASP- 83 - HN ASP- 112 42.41 +/- 5.55 0.000% * 0.1126% (0.14 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.89, 8.34, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.824, support = 3.55, residual support = 14.9: O QB GLU- 101 - HN GLU- 101 2.40 +/- 0.17 95.662% * 96.2573% (0.82 3.55 14.87) = 99.995% kept QB GLU- 94 - HN GLU- 101 15.99 +/- 4.14 3.563% * 0.0970% (0.15 0.02 0.02) = 0.004% QB GLU- 98 - HN GLU- 101 7.27 +/- 1.34 0.289% * 0.4967% (0.75 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN LEU 28 6.11 +/- 0.17 0.386% * 0.0111% (0.02 0.02 6.74) = 0.000% QB GLU- 89 - HN GLU- 101 17.49 +/- 5.04 0.003% * 0.5526% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.06 +/- 0.44 0.038% * 0.0271% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.88 +/- 0.43 0.043% * 0.0200% (0.03 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 17.53 +/- 3.04 0.001% * 0.5429% (0.82 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 11.82 +/- 0.25 0.007% * 0.0253% (0.04 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 23.89 +/- 3.88 0.000% * 0.3136% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 23.42 +/- 5.07 0.000% * 0.2483% (0.38 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.97 +/- 0.59 0.001% * 0.0438% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 13.78 +/- 0.51 0.003% * 0.0138% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 34.27 +/- 6.44 0.000% * 0.1381% (0.21 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 26.94 +/- 5.17 0.000% * 0.0438% (0.07 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 24.59 +/- 4.00 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 36.39 +/- 5.11 0.000% * 0.3359% (0.51 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 29.29 +/- 3.50 0.000% * 0.0898% (0.14 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 37.63 +/- 8.42 0.000% * 0.0914% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 33.27 +/- 3.89 0.000% * 0.1709% (0.26 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 33.94 +/- 5.51 0.000% * 0.0822% (0.12 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 25.80 +/- 0.59 0.000% * 0.0446% (0.07 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 22.83 +/- 2.58 0.000% * 0.0078% (0.01 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 39.34 +/- 8.33 0.000% * 0.0160% (0.02 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 45.67 +/- 8.91 0.000% * 0.0519% (0.08 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 44.51 +/- 5.65 0.000% * 0.0898% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 49.22 +/- 9.14 0.000% * 0.0411% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 59.20 +/- 9.32 0.000% * 0.0556% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 56.15 +/- 9.08 0.000% * 0.0283% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 58.11 +/-11.10 0.000% * 0.0229% (0.03 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1918 (2.17, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.754, support = 3.55, residual support = 14.9: QG GLU- 101 - HN GLU- 101 3.49 +/- 0.87 79.444% * 94.1972% (0.75 3.55 14.87) = 99.970% kept QG GLU- 98 - HN GLU- 101 7.20 +/- 1.38 2.815% * 0.5602% (0.80 0.02 0.02) = 0.021% HG LEU 68 - HN LEU 28 5.48 +/- 0.67 9.960% * 0.0328% (0.05 0.02 0.02) = 0.004% HB2 LEU 68 - HN LEU 28 6.07 +/- 0.52 4.841% * 0.0383% (0.05 0.02 0.02) = 0.002% HB2 MET 26 - HN LEU 28 7.05 +/- 0.55 2.276% * 0.0328% (0.05 0.02 0.65) = 0.001% QG GLU- 89 - HN GLU- 101 16.77 +/- 4.84 0.035% * 0.4068% (0.58 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 28 9.26 +/- 0.68 0.379% * 0.0365% (0.05 0.02 0.02) = 0.000% HB2 GLU- 36 - HN GLU- 101 18.50 +/- 3.31 0.012% * 0.5602% (0.80 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 28 12.99 +/- 1.09 0.061% * 0.0452% (0.06 0.02 0.02) = 0.000% HG2 GLU- 3 - HN LEU 28 13.39 +/- 1.87 0.069% * 0.0290% (0.04 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 101 18.43 +/- 4.06 0.018% * 0.0914% (0.13 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 13.60 +/- 1.22 0.048% * 0.0290% (0.04 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 101 23.63 +/- 3.70 0.002% * 0.4526% (0.64 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 13.95 +/- 0.65 0.030% * 0.0074% (0.01 0.02 0.02) = 0.000% HG3 GLU- 19 - HN GLU- 101 30.47 +/- 3.61 0.000% * 0.4742% (0.67 0.02 0.02) = 0.000% HG LEU 68 - HN GLU- 101 30.53 +/- 4.86 0.000% * 0.4068% (0.58 0.02 0.02) = 0.000% HB2 MET 26 - HN GLU- 101 31.04 +/- 4.85 0.000% * 0.4068% (0.58 0.02 0.02) = 0.000% HB2 LEU 68 - HN GLU- 101 31.48 +/- 4.50 0.000% * 0.4742% (0.67 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 28 20.30 +/- 0.51 0.003% * 0.0383% (0.05 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 28 24.80 +/- 4.08 0.002% * 0.0452% (0.06 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 28.83 +/- 3.72 0.001% * 0.0879% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 28 27.50 +/- 5.11 0.001% * 0.0429% (0.06 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 24.18 +/- 0.55 0.001% * 0.0328% (0.05 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 101 38.94 +/- 5.18 0.000% * 0.3592% (0.51 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 38.85 +/- 5.03 0.000% * 0.3592% (0.51 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 33.94 +/- 5.36 0.000% * 0.0927% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 37.73 +/- 7.38 0.000% * 0.0673% (0.10 0.02 0.02) = 0.000% HB2 GLU- 36 - HN ASP- 112 45.66 +/- 7.04 0.000% * 0.0927% (0.13 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 49.24 +/- 7.70 0.000% * 0.0749% (0.11 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 51.28 +/- 7.14 0.000% * 0.0785% (0.11 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 54.85 +/- 8.58 0.000% * 0.0673% (0.10 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 55.30 +/- 8.36 0.000% * 0.0785% (0.11 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 54.61 +/- 8.26 0.000% * 0.0673% (0.10 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 45.45 +/- 7.35 0.000% * 0.0151% (0.02 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 60.81 +/- 9.25 0.000% * 0.0594% (0.08 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 60.51 +/- 9.15 0.000% * 0.0594% (0.08 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1919 (2.17, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 2.87, residual support = 8.5: QG GLU- 101 - HN MET 102 2.92 +/- 0.86 99.593% * 94.1960% (0.43 2.87 8.50) = 99.997% kept QG GLU- 98 - HN MET 102 9.73 +/- 1.50 0.340% * 0.7433% (0.49 0.02 0.02) = 0.003% QG GLU- 89 - HN MET 102 17.69 +/- 5.54 0.063% * 0.4061% (0.27 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 102 19.98 +/- 3.77 0.002% * 1.0606% (0.69 0.02 0.02) = 0.000% HB ILE 48 - HN MET 102 25.09 +/- 3.67 0.001% * 1.0606% (0.69 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 102 30.78 +/- 4.33 0.000% * 0.5267% (0.34 0.02 0.02) = 0.000% HB2 LEU 68 - HN MET 102 32.58 +/- 4.69 0.000% * 0.5267% (0.34 0.02 0.02) = 0.000% HG LEU 68 - HN MET 102 31.69 +/- 4.90 0.000% * 0.4061% (0.27 0.02 0.02) = 0.000% HB2 MET 26 - HN MET 102 31.99 +/- 5.20 0.000% * 0.4061% (0.27 0.02 0.02) = 0.000% HG3 GLU- 3 - HN MET 102 39.56 +/- 5.24 0.000% * 0.3340% (0.22 0.02 0.02) = 0.000% HG2 GLU- 3 - HN MET 102 39.66 +/- 5.25 0.000% * 0.3340% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.89, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.668, support = 3.02, residual support = 8.5: QB GLU- 101 - HN MET 102 3.44 +/- 0.22 98.546% * 96.8036% (0.67 3.02 8.50) = 99.994% kept QB GLU- 98 - HN MET 102 9.92 +/- 1.74 0.872% * 0.4110% (0.43 0.02 0.02) = 0.004% QB GLU- 94 - HN MET 102 18.06 +/- 4.43 0.546% * 0.2786% (0.29 0.02 0.02) = 0.002% QB GLU- 89 - HN MET 102 18.34 +/- 5.79 0.023% * 0.5660% (0.59 0.02 0.02) = 0.000% HB VAL 39 - HN MET 102 18.84 +/- 3.28 0.008% * 0.5179% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN MET 102 24.61 +/- 5.57 0.002% * 0.5179% (0.54 0.02 0.02) = 0.000% QB GLU- 60 - HN MET 102 25.35 +/- 3.91 0.001% * 0.1884% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN MET 102 35.60 +/- 6.59 0.000% * 0.3565% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN MET 102 37.39 +/- 5.34 0.000% * 0.2092% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - HN MET 102 35.48 +/- 3.11 0.000% * 0.1509% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.29, support = 1.46, residual support = 3.4: QG MET 102 - HN MET 102 3.61 +/- 0.66 97.522% * 76.7173% (0.29 1.46 3.41) = 99.919% kept QB LYS+ 99 - HN MET 102 7.55 +/- 0.86 2.286% * 2.5031% (0.69 0.02 0.02) = 0.076% HB VAL 97 - HN MET 102 13.85 +/- 1.91 0.109% * 1.9516% (0.54 0.02 0.02) = 0.003% QG MET 96 - HN MET 102 14.39 +/- 1.86 0.060% * 1.7541% (0.49 0.02 0.02) = 0.001% HG3 MET 46 - HN MET 102 18.77 +/- 3.04 0.010% * 1.9516% (0.54 0.02 0.02) = 0.000% QB MET 18 - HN MET 102 22.36 +/- 3.72 0.004% * 2.2902% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HN MET 102 26.57 +/- 4.22 0.002% * 2.3573% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN MET 102 25.67 +/- 4.47 0.002% * 1.7541% (0.49 0.02 0.02) = 0.000% HB ILE 9 - HN MET 102 24.16 +/- 3.74 0.002% * 1.3435% (0.37 0.02 0.02) = 0.000% HB ILE 79 - HN MET 102 28.14 +/- 3.10 0.001% * 2.5031% (0.69 0.02 0.02) = 0.000% HG3 GLN 49 - HN MET 102 26.27 +/- 3.11 0.001% * 1.2430% (0.34 0.02 0.02) = 0.000% HB VAL 114 - HN MET 102 36.95 +/- 4.49 0.000% * 2.4157% (0.67 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 102 30.38 +/- 4.06 0.000% * 0.7100% (0.20 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 102 31.54 +/- 5.00 0.000% * 0.5054% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 0.0182, residual support = 0.0182: QB MET 96 - HN MET 102 14.69 +/- 2.10 81.003% * 40.9973% (0.69 0.02 0.02) = 91.183% kept HB2 ASP- 90 - HN MET 102 22.56 +/- 5.02 10.752% * 11.6290% (0.20 0.02 0.02) = 3.433% HB3 ASP- 30 - HN MET 102 28.82 +/- 5.64 4.356% * 25.3684% (0.43 0.02 0.02) = 3.034% HB3 ASP- 63 - HN MET 102 30.95 +/- 6.06 3.889% * 22.0053% (0.37 0.02 0.02) = 2.350% Distance limit 5.50 A violated in 20 structures by 9.19 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 41 - HN MET 96 15.91 +/- 1.68 18.873% * 16.0618% (0.30 0.02 0.02) = 36.512% HN THR 14 - HN MET 96 19.75 +/- 1.50 5.376% * 39.5056% (0.73 0.02 0.02) = 25.581% HN THR 41 - HN LYS+ 99 14.06 +/- 3.22 44.688% * 3.1743% (0.06 0.02 0.02) = 17.086% HE1 HIS 80 - HN MET 96 20.34 +/- 1.35 4.703% * 13.2088% (0.24 0.02 0.02) = 7.482% HN THR 14 - HN LYS+ 99 19.86 +/- 3.16 6.697% * 7.8076% (0.14 0.02 0.02) = 6.298% HN VAL 38 - HN MET 96 21.04 +/- 1.63 3.532% * 6.6032% (0.12 0.02 0.02) = 2.809% HN THR 14 - HN TYR 107 29.90 +/- 7.42 2.195% * 5.0959% (0.09 0.02 0.02) = 1.347% HN VAL 38 - HN LYS+ 99 18.95 +/- 3.20 6.489% * 1.3050% (0.02 0.02 0.02) = 1.020% HE1 HIS 80 - HN LYS+ 99 21.52 +/- 1.94 3.142% * 2.6105% (0.05 0.02 0.02) = 0.988% HN THR 41 - HN TYR 107 28.78 +/- 5.13 2.301% * 2.0718% (0.04 0.02 0.02) = 0.574% HE1 HIS 80 - HN TYR 107 32.42 +/- 6.54 0.941% * 1.7038% (0.03 0.02 0.02) = 0.193% HN VAL 38 - HN TYR 107 30.95 +/- 5.45 1.064% * 0.8518% (0.02 0.02 0.02) = 0.109% Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.54, residual support = 9.07: O HA2 GLY 108 - HN GLY 108 2.70 +/- 0.18 100.000% * 99.1548% (0.42 2.54 9.07) = 100.000% kept HA2 GLY 53 - HN GLY 108 44.81 +/- 6.50 0.000% * 0.8452% (0.45 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.54, residual support = 9.07: O HA1 GLY 108 - HN GLY 108 2.82 +/- 0.15 99.990% * 94.8748% (0.83 2.54 9.07) = 100.000% kept QB SER 103 - HN GLY 108 13.88 +/- 1.28 0.009% * 0.1726% (0.19 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 108 32.13 +/- 6.27 0.000% * 0.6476% (0.72 0.02 0.02) = 0.000% QB SER 95 - HN GLY 108 29.16 +/- 6.80 0.000% * 0.7600% (0.85 0.02 0.02) = 0.000% HB THR 41 - HN GLY 108 31.28 +/- 4.77 0.000% * 0.7600% (0.85 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 108 32.05 +/- 4.87 0.000% * 0.7736% (0.86 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 36.12 +/- 7.62 0.000% * 0.2393% (0.27 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 108 44.29 +/- 8.10 0.000% * 0.6476% (0.72 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 36.35 +/- 8.04 0.000% * 0.2156% (0.24 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 33.24 +/- 5.58 0.000% * 0.1933% (0.22 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 47.43 +/- 9.43 0.000% * 0.7157% (0.80 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 4.04, residual support = 16.4: HB2 TYR 107 - HN GLY 108 4.10 +/- 0.27 99.994% * 97.0020% (0.52 4.04 16.44) = 100.000% kept HB2 ASN 12 - HN GLY 108 33.63 +/- 7.79 0.002% * 0.7108% (0.77 0.02 0.02) = 0.000% HB2 PHE 91 - HN GLY 108 33.20 +/- 7.67 0.002% * 0.7856% (0.86 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN GLY 108 35.08 +/- 7.11 0.001% * 0.7908% (0.86 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN GLY 108 38.49 +/- 7.55 0.000% * 0.7108% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1927 (2.96, 8.18, 110.29 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 3.89, residual support = 16.4: HB3 TYR 107 - HN GLY 108 3.13 +/- 0.54 99.999% * 96.8740% (0.69 3.89 16.44) = 100.000% kept HB3 PHE 91 - HN GLY 108 33.93 +/- 8.06 0.000% * 0.3271% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLY 108 36.79 +/- 8.88 0.000% * 0.3271% (0.45 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLY 108 37.11 +/- 8.67 0.000% * 0.3271% (0.45 0.02 0.02) = 0.000% HB2 ASP- 55 - HN GLY 108 42.47 +/- 8.20 0.000% * 0.6162% (0.86 0.02 0.02) = 0.000% HG2 MET 26 - HN GLY 108 41.66 +/- 7.84 0.000% * 0.5881% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 108 37.70 +/- 8.66 0.000% * 0.1384% (0.19 0.02 0.02) = 0.000% HB2 PHE 51 - HN GLY 108 42.44 +/- 7.07 0.000% * 0.4751% (0.66 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLY 108 46.85 +/- 8.06 0.000% * 0.3271% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.296, support = 3.56, residual support = 51.4: O HB2 TYR 107 - HN TYR 107 2.76 +/- 0.43 99.934% * 95.5487% (0.30 3.56 51.43) = 100.000% kept HD2 ARG+ 47 - HN MET 96 13.16 +/- 2.85 0.033% * 0.5070% (0.28 0.02 0.02) = 0.000% HB2 PHE 91 - HN MET 96 11.74 +/- 1.13 0.028% * 0.4861% (0.27 0.02 0.02) = 0.000% HB2 ASN 12 - HN MET 96 17.05 +/- 1.29 0.003% * 0.3682% (0.20 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 28.95 +/- 5.88 0.000% * 0.5444% (0.30 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 30.80 +/- 7.35 0.001% * 0.3631% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 32.19 +/- 6.84 0.000% * 0.5001% (0.28 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 30.38 +/- 7.12 0.000% * 0.4794% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN MET 96 27.09 +/- 2.20 0.000% * 0.6057% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 35.63 +/- 7.32 0.000% * 0.5974% (0.33 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 2.24, residual support = 4.48: O HA1 GLY 108 - HN LYS+ 109 2.35 +/- 0.15 99.997% * 94.2424% (0.46 2.24 4.48) = 100.000% kept QB SER 103 - HN LYS+ 109 16.10 +/- 2.03 0.002% * 0.1939% (0.11 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 109 30.78 +/- 7.41 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 109 34.26 +/- 6.86 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 109 33.56 +/- 5.18 0.000% * 0.8537% (0.47 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 109 34.35 +/- 5.16 0.000% * 0.8690% (0.48 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 38.42 +/- 8.16 0.000% * 0.2688% (0.15 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 109 46.35 +/- 8.68 0.000% * 0.7275% (0.40 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 109 49.50 +/-10.05 0.000% * 0.8040% (0.44 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 38.35 +/- 7.93 0.000% * 0.2422% (0.13 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 109 35.60 +/- 5.87 0.000% * 0.2172% (0.12 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.24, residual support = 4.48: O HA2 GLY 108 - HN LYS+ 109 3.21 +/- 0.30 100.000% * 99.0452% (0.23 2.24 4.48) = 100.000% kept HA2 GLY 53 - HN LYS+ 109 46.75 +/- 6.61 0.000% * 0.9548% (0.25 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1932 (1.71, 8.00, 120.83 ppm): 9 chemical-shift based assignments, quality = 0.478, support = 1.8, residual support = 6.87: QD LYS+ 109 - HN LYS+ 109 3.81 +/- 0.41 99.993% * 93.2897% (0.48 1.80 6.87) = 100.000% kept QB LYS+ 92 - HN LYS+ 109 32.11 +/- 9.21 0.004% * 1.0043% (0.46 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 109 39.29 +/- 9.89 0.001% * 0.7148% (0.33 0.02 0.02) = 0.000% QB LYS+ 119 - HN LYS+ 109 30.83 +/- 1.43 0.000% * 0.9027% (0.42 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 109 37.50 +/- 7.54 0.000% * 0.7953% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 109 33.18 +/- 5.13 0.000% * 0.4452% (0.20 0.02 0.02) = 0.000% QB LYS+ 120 - HN LYS+ 109 34.51 +/- 1.26 0.000% * 0.9027% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 109 45.94 +/- 8.22 0.000% * 0.9139% (0.42 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 109 48.49 +/- 6.90 0.000% * 1.0314% (0.47 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.79, 8.00, 120.83 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD2 LYS+ 20 - HN LYS+ 109 40.87 +/- 6.25 14.781% * 21.0180% (0.42 0.02 0.02) = 24.766% QG2 THR 10 - HN LYS+ 109 33.18 +/- 5.13 48.922% * 5.8124% (0.11 0.02 0.02) = 22.668% HB2 LEU 61 - HN LYS+ 109 41.67 +/- 8.51 14.181% * 16.6440% (0.33 0.02 0.02) = 18.815% QB GLU- 3 - HN LYS+ 109 46.00 +/- 7.67 7.476% * 24.2303% (0.48 0.02 0.02) = 14.441% HB3 LYS+ 66 - HN LYS+ 109 49.57 +/-11.42 7.839% * 21.7304% (0.43 0.02 0.02) = 13.580% HB3 LYS+ 58 - HN LYS+ 109 45.94 +/- 8.22 6.802% * 10.5649% (0.21 0.02 0.02) = 5.729% Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 2.27: QG2 THR 111 - HN THR 111 2.72 +/- 0.58 100.000% * 68.3104% (0.16 1.27 2.27) = 100.000% kept QG2 THR 14 - HN THR 111 34.66 +/- 6.29 0.000% * 5.5161% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - HN THR 111 38.31 +/- 5.22 0.000% * 2.2062% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN THR 111 47.42 +/- 6.30 0.000% * 5.9358% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 111 47.34 +/- 6.23 0.000% * 4.4663% (0.64 0.02 0.02) = 0.000% QG2 THR 2 - HN THR 111 49.74 +/- 6.69 0.000% * 5.3352% (0.77 0.02 0.02) = 0.000% HB3 LEU 68 - HN THR 111 52.58 +/- 8.26 0.000% * 5.9358% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 111 45.71 +/- 6.08 0.000% * 1.0772% (0.16 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 111 56.65 +/- 7.52 0.000% * 1.2172% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.162, support = 2.86, residual support = 20.2: O HB3 ASP- 30 - HN ASP- 30 3.34 +/- 0.14 99.730% * 92.6890% (0.16 2.86 20.16) = 99.998% kept HB3 ASP- 63 - HN ASP- 30 9.05 +/- 0.41 0.266% * 0.7014% (0.18 0.02 0.02) = 0.002% QB ASP- 15 - HN ASP- 30 24.03 +/- 0.70 0.001% * 0.3625% (0.09 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 30 23.30 +/- 3.14 0.001% * 0.1416% (0.04 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 24.10 +/- 0.41 0.001% * 0.2016% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 23.87 +/- 0.88 0.001% * 0.1248% (0.03 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 45.28 +/- 7.76 0.000% * 0.9613% (0.24 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 41.62 +/- 6.87 0.000% * 0.3755% (0.09 0.02 0.02) = 0.000% HB3 ASP- 63 - HN VAL 114 60.34 +/-10.71 0.000% * 1.8599% (0.47 0.02 0.02) = 0.000% HB3 ASP- 30 - HN VAL 114 58.59 +/- 9.20 0.000% * 1.7169% (0.43 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 50.29 +/- 8.06 0.000% * 0.3308% (0.08 0.02 0.02) = 0.000% HB3 ASP- 54 - HN VAL 114 62.21 +/- 8.35 0.000% * 0.5347% (0.13 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.202, support = 4.85, residual support = 36.6: QB ASN 29 - HN ASP- 30 3.36 +/- 0.27 98.187% * 91.6642% (0.20 4.85 36.60) = 99.998% kept HE2 LYS+ 32 - HN ASP- 30 6.92 +/- 0.59 1.652% * 0.1168% (0.06 0.02 13.25) = 0.002% HB3 ASP- 70 - HN ASP- 30 11.44 +/- 0.62 0.071% * 0.1421% (0.08 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASP- 30 11.98 +/- 0.30 0.053% * 0.1421% (0.08 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 30 22.10 +/- 5.21 0.010% * 0.3752% (0.20 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 30 16.64 +/- 0.20 0.007% * 0.3711% (0.20 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 30 16.77 +/- 0.67 0.007% * 0.3031% (0.16 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASP- 30 16.62 +/- 0.35 0.007% * 0.2296% (0.12 0.02 0.02) = 0.000% QB MET 102 - HN ASP- 30 25.31 +/- 5.84 0.003% * 0.1291% (0.07 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 30 26.19 +/- 2.29 0.001% * 0.1992% (0.11 0.02 0.02) = 0.000% QE LYS+ 99 - HN VAL 114 36.77 +/- 5.28 0.000% * 0.9950% (0.53 0.02 0.02) = 0.000% QB MET 102 - HN VAL 114 32.36 +/- 3.49 0.000% * 0.3424% (0.18 0.02 0.02) = 0.000% QB ASN 29 - HN VAL 114 51.28 +/- 9.59 0.000% * 1.0017% (0.54 0.02 0.02) = 0.000% HB3 ASP- 93 - HN VAL 114 47.79 +/- 8.24 0.000% * 0.5282% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN VAL 114 54.46 +/- 9.30 0.000% * 0.3098% (0.17 0.02 0.02) = 0.000% HB3 HIS 80 - HN VAL 114 55.16 +/- 6.95 0.000% * 0.6089% (0.33 0.02 0.02) = 0.000% HB3 ASP- 6 - HN VAL 114 62.09 +/- 6.69 0.000% * 0.9840% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - HN VAL 114 64.88 +/- 7.10 0.000% * 0.8039% (0.43 0.02 0.02) = 0.000% HB3 ASP- 70 - HN VAL 114 65.40 +/-10.77 0.000% * 0.3768% (0.20 0.02 0.02) = 0.000% HB3 TYR 5 - HN VAL 114 61.87 +/- 7.17 0.000% * 0.3768% (0.20 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.527, support = 1.0, residual support = 1.73: O HB VAL 114 - HN VAL 114 3.29 +/- 0.42 98.405% * 82.0610% (0.53 1.00 1.73) = 99.995% kept HB3 LYS+ 34 - HN ASP- 30 6.89 +/- 0.27 1.461% * 0.2370% (0.08 0.02 0.34) = 0.004% HB ILE 79 - HN ASP- 30 12.20 +/- 0.30 0.045% * 0.5973% (0.19 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ASP- 30 13.61 +/- 0.43 0.024% * 0.4085% (0.13 0.02 0.02) = 0.000% HG3 GLN 49 - HN ASP- 30 14.58 +/- 0.48 0.016% * 0.5056% (0.16 0.02 0.02) = 0.000% QB MET 18 - HN ASP- 30 16.01 +/- 0.30 0.009% * 0.6300% (0.20 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 14.37 +/- 0.35 0.017% * 0.2831% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HN ASP- 30 22.54 +/- 4.86 0.007% * 0.5973% (0.19 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 15.85 +/- 0.27 0.009% * 0.1574% (0.05 0.02 0.02) = 0.000% QG MET 96 - HN ASP- 30 23.72 +/- 4.02 0.001% * 0.5973% (0.19 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 30 25.98 +/- 5.00 0.001% * 0.6189% (0.20 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 25.47 +/- 6.51 0.004% * 0.1106% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 37.48 +/- 5.16 0.000% * 1.5839% (0.51 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 41.20 +/- 7.05 0.000% * 1.5839% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 45.20 +/- 7.54 0.000% * 1.6412% (0.53 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 31.87 +/- 3.31 0.000% * 0.2932% (0.09 0.02 0.02) = 0.000% QB MET 18 - HN VAL 114 47.84 +/- 5.56 0.000% * 1.6707% (0.54 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 114 55.66 +/- 8.15 0.000% * 1.3407% (0.43 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 55.98 +/- 9.40 0.000% * 1.0832% (0.35 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 50.40 +/- 6.19 0.000% * 0.7507% (0.24 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 57.27 +/- 6.53 0.000% * 1.5839% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 55.82 +/- 7.51 0.000% * 0.6284% (0.20 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 58.85 +/- 9.76 0.000% * 0.6189% (0.20 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 53.49 +/- 5.87 0.000% * 0.4175% (0.13 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 1494 with multiple volume contributions : 0 eliminated by violation filter : 240 Peaks: selected : 1739 without assignment : 341 with assignment : 1398 with unique assignment : 1398 with multiple assignment : 0 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 : 1398 Atoms with eliminated volume contribution > 2.5: HN THR 2 2.8 HN GLU- 3 3.0 HN THR 11 4.2 HN ASN 12 3.5 HD21 ASN 12 4.8 HD22 ASN 12 8.7 HN THR 14 3.4 HN MET 18 4.0 HN TYR 22 3.7 HN ALA 24 2.6 QB ALA 24 2.7 HN GLY 25 3.0 HN MET 26 2.6 HN SER 27 5.1 HN LYS+ 34 4.3 HN THR 41 3.5 HN VAL 43 2.6 HN ASP- 44 2.7 HN ILE 48 3.3 HA GLN 49 17.1 HA LEU 50 4.0 HN GLY 53 4.3 HN GLN 56 4.5 HN GLY 59 2.7 HA GLU- 60 2.8 HB2 LYS+ 69 2.6 HN GLY 72 6.5 HN VAL 73 3.5 HN ALA 81 4.7 HB3 ASP- 83 3.3 QA GLY 86 3.3 HN ASN 88 3.8 QG GLU- 89 2.9 HN ASP- 90 2.5 HN LYS+ 92 2.6 HN SER 113 3.0 HN LYS+ 118 3.0 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 2.24, residual support = 12.5: O QB ALA 24 - HA ALA 24 2.14 +/- 0.01 99.988% * 99.5888% (0.59 2.24 12.46) = 100.000% kept QD1 LEU 35 - HA ALA 24 9.95 +/- 0.50 0.011% * 0.2742% (0.18 0.02 0.02) = 0.000% QD1 ILE 48 - HA ALA 24 13.29 +/- 0.78 0.002% * 0.1371% (0.09 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 4 (0.62, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 24 - QB ALA 24 Peak unassigned. Peak 6 (3.59, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 2.9, residual support = 11.7: O QB ALA 13 - HA ALA 13 2.12 +/- 0.01 99.987% * 96.0634% (0.79 2.90 11.73) = 100.000% kept QG2 THR 10 - HA ALA 13 9.83 +/- 0.38 0.010% * 0.7149% (0.86 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 14.24 +/- 0.85 0.001% * 0.1418% (0.17 0.02 0.02) = 0.000% HG13 ILE 9 - HA ALA 13 14.99 +/- 0.34 0.001% * 0.1992% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 19.92 +/- 0.74 0.000% * 0.7024% (0.84 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 25.16 +/- 0.28 0.000% * 0.5476% (0.66 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 25.05 +/- 0.47 0.000% * 0.1992% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 31.73 +/- 0.32 0.000% * 0.7149% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ALA 13 32.24 +/- 0.39 0.000% * 0.7165% (0.86 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.42, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 13 - QB ALA 13 Peak unassigned. Peak 10 (4.48, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.845, support = 1.96, residual support = 11.6: O QB ALA 65 - HA ALA 65 2.15 +/- 0.00 99.861% * 95.5907% (0.85 1.96 11.56) = 99.999% kept T HG3 LYS+ 66 - HA ALA 65 7.13 +/- 0.13 0.075% * 0.6267% (0.54 0.02 20.25) = 0.000% T HG2 LYS+ 66 - HA ALA 65 7.34 +/- 0.13 0.063% * 0.5849% (0.51 0.02 20.25) = 0.000% QG2 THR 10 - HA ALA 65 19.40 +/- 0.23 0.000% * 1.0226% (0.88 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 65 19.34 +/- 0.47 0.000% * 0.8962% (0.77 0.02 0.02) = 0.000% T HG2 LYS+ 58 - HA ALA 65 18.15 +/- 0.78 0.000% * 0.4632% (0.40 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 24.72 +/- 0.55 0.000% * 0.3524% (0.30 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 69.88 +/-11.10 0.000% * 0.4632% (0.40 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 2.43, residual support = 10.9: O QB ALA 81 - HA ALA 81 2.12 +/- 0.01 99.906% * 97.9715% (0.65 2.43 10.93) = 100.000% kept QG2 THR 10 - HA ALA 81 6.94 +/- 0.08 0.081% * 0.1998% (0.16 0.02 31.44) = 0.000% T HB3 LEU 50 - HA ALA 81 10.01 +/- 0.28 0.009% * 0.9143% (0.74 0.02 0.02) = 0.000% QD2 LEU 71 - HA ALA 81 11.74 +/- 0.72 0.004% * 0.9143% (0.74 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.27, 4.25, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 1.27, residual support = 2.27: O QB ALA 116 - HA ALA 116 2.12 +/- 0.01 100.000% * 91.4271% (0.16 1.27 2.27) = 100.000% kept QG LYS+ 99 - HA ALA 116 42.56 +/- 5.84 0.000% * 1.3547% (0.15 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 50.26 +/-10.11 0.000% * 0.2410% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 52.02 +/- 5.68 0.000% * 1.1453% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 63.54 +/- 7.16 0.000% * 1.3547% (0.15 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 64.78 +/- 7.46 0.000% * 1.1935% (0.13 0.02 0.02) = 0.000% HG LEU 50 - HA ALA 116 67.59 +/- 8.04 0.000% * 1.4417% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 64.53 +/- 8.19 0.000% * 0.8217% (0.09 0.02 0.02) = 0.000% QG LYS+ 21 - HA ALA 116 60.84 +/- 6.54 0.000% * 0.5861% (0.06 0.02 0.02) = 0.000% HB3 LEU 61 - HA ALA 116 64.66 +/- 9.30 0.000% * 0.4342% (0.05 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 116 - QB ALA 116 Peak unassigned. Peak 19 (4.22, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (1.07, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 81 - QB ALA 81 Peak unassigned. Peak 21 (5.24, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (1.40, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 65 - QB ALA 65 Peak unassigned. Peak 23 (4.34, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 4.63, residual support = 84.8: O T HB2 HIS 80 - HA HIS 80 3.01 +/- 0.01 99.838% * 99.6996% (0.71 4.63 84.82) = 100.000% kept QB TYR 77 - HA HIS 80 8.82 +/- 0.14 0.159% * 0.1342% (0.22 0.02 0.02) = 0.000% HD2 ARG+ 74 - HA HIS 80 17.55 +/- 0.59 0.003% * 0.1662% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 4.31, residual support = 84.8: O T HB3 HIS 80 - HA HIS 80 2.60 +/- 0.02 99.891% * 97.6341% (0.85 4.31 84.82) = 100.000% kept QG MET 18 - HA HIS 80 8.38 +/- 0.43 0.095% * 0.3035% (0.57 0.02 0.02) = 0.000% HB3 TYR 5 - HA HIS 80 13.36 +/- 0.12 0.006% * 0.4649% (0.88 0.02 0.02) = 0.000% HB3 ASP- 6 - HA HIS 80 14.43 +/- 0.29 0.003% * 0.2656% (0.50 0.02 0.02) = 0.000% HB3 ASP- 75 - HA HIS 80 16.62 +/- 0.37 0.001% * 0.3918% (0.74 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 15.35 +/- 0.31 0.002% * 0.2283% (0.43 0.02 0.02) = 0.000% HB3 ASP- 93 - HA HIS 80 18.03 +/- 1.22 0.001% * 0.4649% (0.88 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 18.98 +/- 2.69 0.001% * 0.2468% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 84.8: O T HA HIS 80 - HB3 HIS 80 2.60 +/- 0.02 100.000% *100.0000% (0.89 4.31 84.82) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.63, residual support = 84.8: O T HA HIS 80 - HB2 HIS 80 3.01 +/- 0.01 100.000% *100.0000% (0.87 4.63 84.82) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 31 (3.85, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 41 - HB THR 41 Peak unassigned. Peak 32 (0.96, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.51, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (0.64, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 48 - QD1 ILE 48 Peak unassigned. Peak 56 (0.74, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.19, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.15, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (1.30, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (0.71, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 79 - QD1 ILE 79 Peak unassigned. Peak 62 (0.85, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 9 - QD1 ILE 9 Peak unassigned. Peak 64 (1.44, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (1.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.00, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.83, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (1.28, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (1.47, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.02, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (5.53, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 4.39, residual support = 138.8: O QD1 ILE 48 - HB ILE 48 3.01 +/- 0.42 99.553% * 99.4759% (0.61 4.39 138.82) = 99.998% kept QD1 LEU 31 - HB ILE 48 7.95 +/- 0.58 0.428% * 0.4071% (0.54 0.02 0.02) = 0.002% QB ALA 24 - HB ILE 48 13.21 +/- 0.69 0.019% * 0.1170% (0.16 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.83, residual support = 138.7: O QG2 ILE 48 - HB ILE 48 2.13 +/- 0.01 78.519% * 99.2341% (0.59 4.83 138.82) = 99.896% kept QD1 LEU 61 - HB ILE 48 4.04 +/- 1.54 21.333% * 0.3766% (0.54 0.02 13.25) = 0.103% QD2 LEU 35 - HB ILE 48 6.14 +/- 0.55 0.148% * 0.3893% (0.56 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.545, support = 4.9, residual support = 138.8: O T HG13 ILE 48 - HB ILE 48 2.42 +/- 0.17 99.941% * 99.0527% (0.54 4.90 138.82) = 100.000% kept QG2 THR 10 - HB ILE 48 9.20 +/- 0.34 0.034% * 0.2434% (0.33 0.02 0.02) = 0.000% QG2 THR 42 - HB ILE 48 10.87 +/- 0.76 0.018% * 0.3204% (0.43 0.02 0.02) = 0.000% HB3 LEU 57 - HB ILE 48 11.99 +/- 0.65 0.007% * 0.0817% (0.11 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 61.79 +/- 7.10 0.000% * 0.3018% (0.41 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 76 (1.29, 2.16, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.48, support = 4.89, residual support = 138.8: O T HG12 ILE 48 - HB ILE 48 2.59 +/- 0.12 96.586% * 96.6883% (0.48 4.90 138.82) = 99.985% kept HG13 ILE 79 - HB ILE 48 4.84 +/- 0.80 2.887% * 0.3950% (0.48 0.02 0.02) = 0.012% HB3 LEU 31 - HB ILE 48 6.79 +/- 1.10 0.403% * 0.5123% (0.62 0.02 0.02) = 0.002% QG2 THR 10 - HB ILE 48 9.20 +/- 0.34 0.049% * 0.4054% (0.49 0.02 0.02) = 0.000% HG LEU 50 - HB ILE 48 8.87 +/- 0.76 0.067% * 0.1289% (0.16 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 48 15.17 +/- 0.66 0.002% * 0.5123% (0.62 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 48 16.25 +/- 2.07 0.003% * 0.4139% (0.50 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 48 18.88 +/- 3.49 0.002% * 0.3950% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB ILE 48 16.61 +/- 0.55 0.001% * 0.1940% (0.24 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 51.74 +/- 6.58 0.000% * 0.3550% (0.43 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) Peak 78 (1.46, 2.02, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.972, support = 5.89, residual support = 150.3: O T HG12 ILE 79 - HB ILE 79 2.81 +/- 0.19 42.498% * 64.9954% (0.99 5.97 152.34) = 98.652% kept QG2 THR 10 - HB ILE 79 5.23 +/- 0.23 1.038% * 34.3242% (0.98 3.16 28.03) = 1.273% O T HG13 ILE 9 - HB ILE 9 2.70 +/- 0.23 53.809% * 0.0346% (0.16 0.02 46.08) = 0.066% QG2 THR 10 - HB ILE 9 4.86 +/- 0.09 1.588% * 0.0833% (0.38 0.02 38.59) = 0.005% T HG2 ARG+ 78 - HB ILE 79 6.33 +/- 0.63 0.412% * 0.1155% (0.52 0.02 62.64) = 0.002% T HG13 ILE 9 - HB ILE 79 6.56 +/- 0.82 0.422% * 0.0902% (0.41 0.02 1.84) = 0.001% T HG12 ILE 79 - HB ILE 9 7.83 +/- 0.75 0.110% * 0.0834% (0.38 0.02 1.84) = 0.000% T HG2 ARG+ 78 - HB ILE 9 8.38 +/- 0.51 0.067% * 0.0443% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 9.14 +/- 0.42 0.037% * 0.0414% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 79 11.74 +/- 0.46 0.008% * 0.1243% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 9 11.56 +/- 0.40 0.009% * 0.0476% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 16.35 +/- 0.41 0.001% * 0.0159% (0.07 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 79 (1.27, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.95, support = 6.23, residual support = 150.9: O T HG13 ILE 79 - HB ILE 79 2.78 +/- 0.17 91.273% * 70.7311% (0.96 6.28 152.34) = 99.076% kept QG2 THR 10 - HB ILE 79 5.23 +/- 0.23 2.170% * 27.4304% (0.74 3.16 28.03) = 0.913% T HG LEU 50 - HB ILE 79 5.90 +/- 0.56 1.297% * 0.1868% (0.80 0.02 0.02) = 0.004% QG2 THR 10 - HB ILE 9 4.86 +/- 0.09 3.336% * 0.0666% (0.28 0.02 38.59) = 0.003% HG LEU 31 - HB ILE 79 6.09 +/- 0.55 1.021% * 0.1415% (0.60 0.02 0.02) = 0.002% HB3 LEU 31 - HB ILE 79 7.46 +/- 0.58 0.287% * 0.1602% (0.68 0.02 0.02) = 0.001% T HG13 ILE 79 - HB ILE 9 8.51 +/- 0.71 0.151% * 0.0863% (0.37 0.02 1.84) = 0.000% HG12 ILE 48 - HB ILE 79 8.59 +/- 1.25 0.226% * 0.0519% (0.22 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 79 10.43 +/- 0.23 0.034% * 0.1227% (0.52 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 79 9.02 +/- 0.52 0.090% * 0.0409% (0.17 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 9 10.19 +/- 0.28 0.040% * 0.0542% (0.23 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 9 11.50 +/- 0.68 0.020% * 0.0614% (0.26 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 9 11.32 +/- 0.22 0.021% * 0.0470% (0.20 0.02 0.02) = 0.000% T HG LEU 50 - HB ILE 9 13.36 +/- 0.50 0.008% * 0.0716% (0.31 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 12.34 +/- 1.28 0.017% * 0.0199% (0.08 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 19.31 +/- 3.00 0.001% * 0.0863% (0.37 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 79 22.31 +/- 2.95 0.001% * 0.2251% (0.96 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 14.88 +/- 0.61 0.004% * 0.0157% (0.07 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 19.57 +/- 1.85 0.001% * 0.0582% (0.25 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 19.70 +/- 0.77 0.001% * 0.0223% (0.10 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 79 53.45 +/- 5.67 0.000% * 0.2312% (0.99 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 50.25 +/- 5.25 0.000% * 0.0886% (0.38 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.84, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.973, support = 6.52, residual support = 152.1: O QG2 ILE 79 - HB ILE 79 2.12 +/- 0.01 39.212% * 96.8757% (0.97 6.53 152.34) = 99.827% kept O QG2 ILE 9 - HB ILE 9 2.10 +/- 0.01 40.735% * 0.1097% (0.36 0.02 46.08) = 0.117% O QD1 ILE 9 - HB ILE 9 2.64 +/- 0.51 17.915% * 0.1006% (0.33 0.02 46.08) = 0.047% QD1 ILE 9 - HB ILE 79 5.56 +/- 1.44 0.521% * 0.2624% (0.86 0.02 1.84) = 0.004% QD1 LEU 50 - HB ILE 79 4.45 +/- 1.01 0.910% * 0.0754% (0.25 0.02 0.02) = 0.002% QG2 ILE 79 - HB ILE 9 4.63 +/- 0.23 0.378% * 0.1137% (0.37 0.02 1.84) = 0.001% QG2 ILE 9 - HB ILE 79 5.77 +/- 0.26 0.101% * 0.2862% (0.94 0.02 1.84) = 0.001% QD1 LEU 68 - HB ILE 79 6.50 +/- 0.34 0.050% * 0.1835% (0.60 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 79 5.67 +/- 0.61 0.135% * 0.0674% (0.22 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 9 7.66 +/- 0.42 0.018% * 0.1119% (0.37 0.02 0.02) = 0.000% QG2 VAL 39 - HB ILE 79 10.70 +/- 0.41 0.002% * 0.2920% (0.96 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 10.95 +/- 0.63 0.002% * 0.2713% (0.89 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 9 9.33 +/- 1.34 0.008% * 0.0610% (0.20 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 12.56 +/- 1.05 0.001% * 0.2793% (0.92 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 12.11 +/- 0.77 0.001% * 0.1592% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 79 13.71 +/- 0.65 0.001% * 0.2998% (0.99 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 10.90 +/- 0.26 0.002% * 0.0703% (0.23 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 12.63 +/- 1.18 0.001% * 0.1070% (0.35 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 10.88 +/- 1.04 0.002% * 0.0289% (0.10 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 13.83 +/- 0.60 0.001% * 0.1149% (0.38 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 11.23 +/- 0.62 0.002% * 0.0258% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 17.74 +/- 0.61 0.000% * 0.1040% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.917, support = 5.59, residual support = 152.3: O QD1 ILE 79 - HB ILE 79 2.23 +/- 0.34 91.847% * 97.4409% (0.92 5.59 152.34) = 99.991% kept QG2 VAL 73 - HB ILE 79 4.69 +/- 0.39 1.350% * 0.3387% (0.89 0.02 0.02) = 0.005% T QD2 LEU 35 - HB ILE 9 3.96 +/- 0.38 4.690% * 0.0361% (0.10 0.02 0.02) = 0.002% T QD2 LEU 35 - HB ILE 79 4.83 +/- 0.32 1.288% * 0.0942% (0.25 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 79 5.55 +/- 0.57 0.568% * 0.0747% (0.20 0.02 0.02) = 0.000% QD1 ILE 79 - HB ILE 9 7.62 +/- 0.37 0.103% * 0.1336% (0.35 0.02 1.84) = 0.000% QD1 LEU 57 - HB ILE 79 10.12 +/- 0.59 0.014% * 0.3487% (0.92 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 79 9.75 +/- 0.15 0.018% * 0.1838% (0.48 0.02 0.02) = 0.000% QG1 VAL 82 - HB ILE 9 9.08 +/- 0.19 0.028% * 0.0705% (0.19 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 9 8.16 +/- 1.12 0.067% * 0.0287% (0.08 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 79 12.23 +/- 0.21 0.005% * 0.3487% (0.92 0.02 0.02) = 0.000% QG2 VAL 73 - HB ILE 9 10.46 +/- 0.31 0.011% * 0.1298% (0.34 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 79 12.60 +/- 0.18 0.004% * 0.3645% (0.96 0.02 0.02) = 0.000% QD1 LEU 57 - HB ILE 9 14.02 +/- 0.73 0.002% * 0.1336% (0.35 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 9 15.00 +/- 0.25 0.001% * 0.1397% (0.37 0.02 0.02) = 0.000% QG2 VAL 4 - HB ILE 9 15.00 +/- 0.22 0.001% * 0.1336% (0.35 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) Peak 84 (1.28, 1.28, 27.95 ppm): 2 diagonal assignments: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept HG LEU 50 - HG LEU 50 (0.06) Peak 85 (1.47, 1.28, 27.95 ppm): 14 chemical-shift based assignments, quality = 0.959, support = 5.43, residual support = 152.3: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 97.979% * 98.8376% (0.96 5.43 152.34) = 99.999% kept QG2 THR 10 - HG13 ILE 79 5.82 +/- 0.26 0.076% * 0.3609% (0.95 0.02 28.03) = 0.000% HB3 LYS+ 58 - HG LEU 50 3.98 +/- 0.66 1.824% * 0.0070% (0.02 0.02 6.02) = 0.000% HG2 ARG+ 78 - HG13 ILE 79 7.51 +/- 0.90 0.025% * 0.1776% (0.47 0.02 62.64) = 0.000% HG13 ILE 9 - HG13 ILE 79 7.64 +/- 0.97 0.023% * 0.1369% (0.36 0.02 1.84) = 0.000% HG12 ILE 79 - HG LEU 50 7.00 +/- 0.90 0.039% * 0.0366% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 79 8.44 +/- 0.96 0.010% * 0.0700% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 50 8.37 +/- 0.52 0.009% * 0.0363% (0.10 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG LEU 50 8.56 +/- 1.32 0.014% * 0.0178% (0.05 0.02 2.29) = 0.000% T HB2 LYS+ 21 - HG13 ILE 79 13.89 +/- 0.46 0.000% * 0.2213% (0.58 0.02 0.02) = 0.000% QG LYS+ 33 - HG13 ILE 79 12.90 +/- 0.59 0.001% * 0.0563% (0.15 0.02 0.02) = 0.000% HG13 ILE 9 - HG LEU 50 12.32 +/- 1.05 0.001% * 0.0138% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 21 - HG LEU 50 15.65 +/- 0.64 0.000% * 0.0222% (0.06 0.02 0.02) = 0.000% QG LYS+ 33 - HG LEU 50 16.76 +/- 0.80 0.000% * 0.0057% (0.01 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 86 (2.03, 1.28, 27.95 ppm): 26 chemical-shift based assignments, quality = 0.953, support = 6.28, residual support = 152.3: O T HB ILE 79 - HG13 ILE 79 2.78 +/- 0.17 97.280% * 97.2130% (0.95 6.28 152.34) = 99.997% kept HG3 GLN 49 - HG13 ILE 79 6.58 +/- 0.47 0.655% * 0.2144% (0.66 0.02 5.04) = 0.001% T HB ILE 79 - HG LEU 50 5.90 +/- 0.56 1.396% * 0.0311% (0.10 0.02 0.02) = 0.000% QB MET 18 - HG13 ILE 79 8.94 +/- 0.52 0.108% * 0.3094% (0.95 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 79 9.13 +/- 0.61 0.090% * 0.2386% (0.73 0.02 0.02) = 0.000% T HB ILE 9 - HG13 ILE 79 8.51 +/- 0.71 0.163% * 0.1065% (0.33 0.02 1.84) = 0.000% HG3 MET 46 - HG13 ILE 79 10.44 +/- 0.89 0.046% * 0.1767% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 79 10.12 +/- 0.49 0.049% * 0.1520% (0.47 0.02 0.02) = 0.000% HG3 GLN 49 - HG LEU 50 8.55 +/- 0.42 0.131% * 0.0216% (0.07 0.02 67.35) = 0.000% HG3 GLU- 60 - HG LEU 50 10.61 +/- 0.59 0.034% * 0.0240% (0.07 0.02 0.02) = 0.000% HB2 GLU- 19 - HG13 ILE 79 12.75 +/- 0.43 0.012% * 0.0482% (0.15 0.02 0.02) = 0.000% QB MET 18 - HG LEU 50 12.76 +/- 0.41 0.011% * 0.0311% (0.10 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 79 21.17 +/- 2.98 0.001% * 0.3094% (0.95 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 79 21.31 +/- 3.06 0.001% * 0.2708% (0.83 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 79 24.05 +/- 3.93 0.000% * 0.2882% (0.89 0.02 0.02) = 0.000% T HB ILE 9 - HG LEU 50 13.36 +/- 0.50 0.009% * 0.0107% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG LEU 50 14.17 +/- 0.84 0.006% * 0.0153% (0.05 0.02 0.02) = 0.000% HG3 MET 46 - HG LEU 50 16.05 +/- 0.47 0.003% * 0.0178% (0.05 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 24.30 +/- 3.59 0.000% * 0.0778% (0.24 0.02 0.02) = 0.000% HB2 GLU- 19 - HG LEU 50 15.08 +/- 0.89 0.004% * 0.0048% (0.01 0.02 0.02) = 0.000% QG MET 96 - HG LEU 50 25.28 +/- 3.29 0.000% * 0.0272% (0.08 0.02 0.02) = 0.000% QB LYS+ 99 - HG LEU 50 25.72 +/- 3.08 0.000% * 0.0311% (0.10 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 50 28.85 +/- 3.87 0.000% * 0.0290% (0.09 0.02 0.02) = 0.000% QG MET 102 - HG LEU 50 28.74 +/- 4.04 0.000% * 0.0078% (0.02 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 57.00 +/- 6.74 0.000% * 0.3122% (0.96 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 50 61.08 +/- 7.53 0.000% * 0.0314% (0.10 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 87 (0.83, 1.28, 27.95 ppm): 20 chemical-shift based assignments, quality = 0.942, support = 5.89, residual support = 152.3: O QG2 ILE 79 - HG13 ILE 79 2.99 +/- 0.25 73.379% * 97.7352% (0.94 5.90 152.34) = 99.958% kept QD2 LEU 61 - HG13 ILE 79 4.34 +/- 0.73 14.107% * 0.1390% (0.40 0.02 0.02) = 0.027% QG2 ILE 9 - HG13 ILE 79 5.80 +/- 0.80 1.754% * 0.2584% (0.73 0.02 1.84) = 0.006% QD1 ILE 9 - HG13 ILE 79 6.45 +/- 1.28 1.720% * 0.2188% (0.62 0.02 1.84) = 0.005% QD2 LEU 61 - HG LEU 50 4.60 +/- 0.39 7.073% * 0.0140% (0.04 0.02 7.24) = 0.001% QD1 LEU 68 - HG13 ILE 79 7.18 +/- 0.63 0.491% * 0.1269% (0.36 0.02 0.02) = 0.001% QG2 VAL 39 - HG13 ILE 79 9.63 +/- 0.89 0.074% * 0.2708% (0.77 0.02 0.02) = 0.000% QG2 ILE 79 - HG LEU 50 6.78 +/- 0.42 0.588% * 0.0333% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 79 10.73 +/- 0.92 0.046% * 0.3374% (0.96 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 79 10.68 +/- 1.21 0.044% * 0.2456% (0.70 0.02 0.02) = 0.000% QG2 VAL 84 - HG13 ILE 79 11.78 +/- 0.86 0.023% * 0.3264% (0.93 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 50 9.18 +/- 1.29 0.174% * 0.0339% (0.10 0.02 0.02) = 0.000% QD1 LEU 68 - HG LEU 50 7.83 +/- 0.95 0.380% * 0.0128% (0.04 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 79 11.96 +/- 0.68 0.020% * 0.1044% (0.30 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 50 10.37 +/- 1.32 0.064% * 0.0220% (0.06 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 50 10.47 +/- 0.37 0.042% * 0.0260% (0.07 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 14.18 +/- 1.06 0.007% * 0.0247% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 14.50 +/- 0.48 0.006% * 0.0272% (0.08 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 50 15.17 +/- 0.70 0.005% * 0.0328% (0.09 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 50 16.31 +/- 0.90 0.003% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 16 chemical-shift based assignments, quality = 0.91, support = 5.29, residual support = 152.3: O QD1 ILE 79 - HG13 ILE 79 2.15 +/- 0.01 86.626% * 97.9288% (0.91 5.29 152.34) = 99.990% kept QG2 ILE 48 - HG13 ILE 79 3.86 +/- 0.72 4.686% * 0.0686% (0.17 0.02 0.02) = 0.004% QD2 LEU 35 - HG13 ILE 79 4.88 +/- 1.02 2.309% * 0.0872% (0.21 0.02 0.02) = 0.002% T QG2 VAL 73 - HG LEU 50 4.62 +/- 0.99 3.497% * 0.0363% (0.09 0.02 0.88) = 0.001% T QG2 VAL 73 - HG13 ILE 79 5.89 +/- 0.89 0.324% * 0.3615% (0.89 0.02 0.02) = 0.001% QD1 ILE 79 - HG LEU 50 4.77 +/- 0.82 2.413% * 0.0372% (0.09 0.02 0.02) = 0.001% QD1 LEU 57 - HG13 ILE 79 8.73 +/- 0.77 0.026% * 0.3705% (0.91 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 79 8.17 +/- 0.73 0.033% * 0.2061% (0.51 0.02 0.02) = 0.000% QD1 LEU 57 - HG LEU 50 8.20 +/- 0.68 0.034% * 0.0372% (0.09 0.02 14.80) = 0.000% QG2 VAL 4 - HG13 ILE 79 14.06 +/- 0.57 0.001% * 0.3705% (0.91 0.02 0.02) = 0.000% QG1 VAL 4 - HG13 ILE 79 14.26 +/- 0.43 0.001% * 0.3839% (0.94 0.02 0.02) = 0.000% QG2 ILE 48 - HG LEU 50 8.15 +/- 0.61 0.033% * 0.0069% (0.02 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 50 9.53 +/- 0.54 0.012% * 0.0088% (0.02 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 50 13.07 +/- 0.47 0.002% * 0.0372% (0.09 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 50 12.08 +/- 0.29 0.003% * 0.0207% (0.05 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 50 13.94 +/- 0.54 0.001% * 0.0386% (0.09 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.791, support = 5.18, residual support = 46.1: O T HB ILE 9 - HA ILE 9 3.00 +/- 0.01 78.236% * 97.2637% (0.79 5.18 46.08) = 99.967% kept QB MET 18 - HA ILE 9 3.85 +/- 0.12 17.621% * 0.1044% (0.22 0.02 30.06) = 0.024% T HB ILE 79 - HA ILE 9 5.01 +/- 0.30 3.856% * 0.1544% (0.33 0.02 1.84) = 0.008% HB2 GLU- 19 - HA ILE 9 8.89 +/- 0.25 0.118% * 0.3367% (0.71 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA ILE 9 10.01 +/- 0.32 0.058% * 0.3624% (0.76 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 9 10.05 +/- 0.24 0.056% * 0.3466% (0.73 0.02 0.02) = 0.000% HG2 PRO 17 - HA ILE 9 10.96 +/- 0.40 0.034% * 0.1281% (0.27 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 9 13.30 +/- 0.51 0.011% * 0.3006% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ILE 9 13.70 +/- 0.47 0.009% * 0.2869% (0.60 0.02 0.02) = 0.000% QG MET 102 - HA ILE 9 22.46 +/- 3.55 0.001% * 0.3680% (0.78 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 9 20.30 +/- 2.57 0.001% * 0.1544% (0.33 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 23.89 +/- 3.19 0.000% * 0.0658% (0.14 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 54.92 +/- 5.91 0.000% * 0.1281% (0.27 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.49, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.433, support = 2.57, residual support = 21.8: QG2 THR 10 - HA ILE 9 3.36 +/- 0.07 44.576% * 59.1714% (0.76 4.54 38.59) = 56.621% kept O T HG12 ILE 9 - HA ILE 9 3.30 +/- 0.28 50.654% * 39.8859% (0.54 4.30 46.08) = 43.370% T HG12 ILE 79 - HA ILE 9 5.20 +/- 0.64 4.651% * 0.0834% (0.24 0.02 1.84) = 0.008% HB3 ARG+ 47 - HA ILE 9 10.46 +/- 0.43 0.051% * 0.2343% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 9 11.93 +/- 0.46 0.023% * 0.2256% (0.66 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 9 13.37 +/- 0.30 0.011% * 0.2555% (0.75 0.02 0.02) = 0.000% QD LYS+ 32 - HA ILE 9 11.99 +/- 0.40 0.022% * 0.0673% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ILE 9 13.37 +/- 0.42 0.012% * 0.0767% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 4.26, residual support = 45.8: O QG2 ILE 9 - HA ILE 9 2.15 +/- 0.08 43.477% * 96.5281% (0.78 4.29 46.08) = 99.423% kept QG2 ILE 79 - HA ILE 9 2.22 +/- 0.19 37.785% * 0.4346% (0.75 0.02 1.84) = 0.389% QD1 ILE 9 - HA ILE 9 3.06 +/- 0.91 18.635% * 0.4241% (0.73 0.02 46.08) = 0.187% QG2 VAL 39 - HA ILE 9 8.04 +/- 0.40 0.017% * 0.4554% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HA ILE 9 6.72 +/- 0.16 0.048% * 0.0709% (0.12 0.02 0.11) = 0.000% QD1 LEU 50 - HA ILE 9 8.56 +/- 1.01 0.014% * 0.1418% (0.24 0.02 0.02) = 0.000% QD1 LEU 68 - HA ILE 9 9.49 +/- 0.32 0.006% * 0.3156% (0.54 0.02 0.02) = 0.000% QD2 LEU 37 - HA ILE 9 10.32 +/- 1.01 0.004% * 0.2787% (0.48 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 9 11.65 +/- 1.21 0.002% * 0.4434% (0.76 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 8.93 +/- 0.62 0.010% * 0.0805% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 9 12.87 +/- 0.63 0.001% * 0.4434% (0.76 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 9 15.42 +/- 0.61 0.000% * 0.3837% (0.66 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 94 (1.45, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.426, support = 2.4, residual support = 24.9: O T HG13 ILE 9 - HA ILE 9 3.29 +/- 0.49 51.428% * 49.2506% (0.79 4.46 46.08) = 53.929% kept QG2 THR 10 - HA ILE 9 3.36 +/- 0.07 43.120% * 50.1673% (0.79 4.54 38.59) = 46.058% T HG12 ILE 79 - HA ILE 9 5.20 +/- 0.64 4.319% * 0.0831% (0.30 0.02 1.84) = 0.008% T HG2 ARG+ 78 - HA ILE 9 6.36 +/- 0.47 1.079% * 0.2195% (0.78 0.02 0.02) = 0.005% QB ALA 13 - HA ILE 9 10.87 +/- 0.36 0.039% * 0.0993% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ILE 9 12.76 +/- 0.30 0.015% * 0.0756% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 9 20.69 +/- 0.28 0.001% * 0.0493% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ILE 9 21.54 +/- 0.28 0.001% * 0.0552% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 6.6, residual support = 152.3: O T HB ILE 79 - HA ILE 79 2.54 +/- 0.13 99.555% * 97.5092% (0.98 6.60 152.34) = 99.999% kept HG3 GLN 49 - HA ILE 79 7.06 +/- 0.15 0.231% * 0.1675% (0.56 0.02 5.04) = 0.000% QB MET 18 - HA ILE 79 8.53 +/- 0.22 0.074% * 0.2799% (0.93 0.02 0.02) = 0.000% T HB ILE 9 - HA ILE 79 8.49 +/- 0.23 0.075% * 0.1327% (0.44 0.02 1.84) = 0.000% HG3 GLU- 60 - HA ILE 79 10.18 +/- 0.49 0.027% * 0.2567% (0.86 0.02 0.02) = 0.000% HG3 MET 46 - HA ILE 79 11.81 +/- 0.26 0.011% * 0.2033% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ILE 79 11.77 +/- 0.30 0.011% * 0.1795% (0.60 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ILE 79 12.22 +/- 0.45 0.009% * 0.0659% (0.22 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 79 12.41 +/- 0.69 0.008% * 0.0457% (0.15 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 79 22.19 +/- 2.66 0.000% * 0.2953% (0.98 0.02 0.02) = 0.000% QG MET 96 - HA ILE 79 22.25 +/- 2.97 0.000% * 0.2262% (0.75 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 79 25.23 +/- 3.53 0.000% * 0.2472% (0.82 0.02 0.02) = 0.000% QG MET 102 - HA ILE 79 25.05 +/- 3.49 0.000% * 0.1009% (0.34 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 57.35 +/- 6.56 0.000% * 0.2901% (0.97 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.47, 4.85, 58.69 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 5.74, residual support = 152.2: O T HG12 ILE 79 - HA ILE 79 3.29 +/- 0.43 76.800% * 98.8938% (0.93 5.75 152.34) = 99.925% kept T QG2 THR 10 - HA ILE 79 4.51 +/- 0.10 13.248% * 0.3583% (0.97 0.02 28.03) = 0.062% T HG2 ARG+ 78 - HA ILE 79 5.48 +/- 1.01 8.706% * 0.1012% (0.27 0.02 62.64) = 0.012% T HG13 ILE 9 - HA ILE 79 7.96 +/- 0.78 0.538% * 0.0720% (0.20 0.02 1.84) = 0.001% HB3 LYS+ 58 - HA ILE 79 7.89 +/- 0.32 0.484% * 0.0774% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA ILE 79 9.18 +/- 0.53 0.197% * 0.0810% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ILE 79 14.10 +/- 0.46 0.015% * 0.3040% (0.82 0.02 0.02) = 0.000% QG LYS+ 33 - HA ILE 79 14.70 +/- 0.28 0.011% * 0.1123% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.83, 4.85, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.885, support = 6.22, residual support = 152.3: O QG2 ILE 79 - HA ILE 79 3.18 +/- 0.05 90.440% * 98.1806% (0.88 6.22 152.34) = 99.979% kept QD2 LEU 61 - HA ILE 79 5.23 +/- 0.50 5.371% * 0.1993% (0.56 0.02 0.02) = 0.012% QG2 ILE 9 - HA ILE 79 6.23 +/- 0.25 1.660% * 0.2135% (0.60 0.02 1.84) = 0.004% QD1 ILE 9 - HA ILE 79 6.79 +/- 1.33 2.022% * 0.1714% (0.48 0.02 1.84) = 0.004% QD1 LEU 68 - HA ILE 79 8.22 +/- 0.38 0.311% * 0.0878% (0.25 0.02 0.02) = 0.000% QG2 VAL 39 - HA ILE 79 10.57 +/- 0.45 0.069% * 0.2278% (0.64 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 79 11.90 +/- 0.55 0.034% * 0.3451% (0.97 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 79 11.39 +/- 1.11 0.050% * 0.1993% (0.56 0.02 0.02) = 0.000% QG2 VAL 84 - HA ILE 79 12.53 +/- 0.74 0.026% * 0.3054% (0.86 0.02 0.02) = 0.000% QD2 LEU 37 - HA ILE 79 13.25 +/- 0.62 0.018% * 0.0697% (0.20 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.27, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 6.3, residual support = 152.3: O T HG13 ILE 79 - HA ILE 79 2.38 +/- 0.34 95.680% * 98.0013% (0.88 6.30 152.34) = 99.988% kept T QG2 THR 10 - HA ILE 79 4.51 +/- 0.10 2.910% * 0.2555% (0.73 0.02 28.03) = 0.008% T HG LEU 50 - HA ILE 79 5.34 +/- 0.47 1.103% * 0.3113% (0.88 0.02 0.02) = 0.004% HG LEU 31 - HA ILE 79 8.22 +/- 0.58 0.087% * 0.2521% (0.72 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 79 9.22 +/- 0.70 0.038% * 0.1965% (0.56 0.02 0.02) = 0.000% HG12 ILE 48 - HA ILE 79 8.13 +/- 1.13 0.126% * 0.0536% (0.15 0.02 0.02) = 0.000% HB3 LEU 61 - HA ILE 79 9.01 +/- 0.37 0.048% * 0.0866% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA ILE 79 12.53 +/- 0.20 0.006% * 0.1427% (0.41 0.02 0.02) = 0.000% QG LYS+ 99 - HA ILE 79 21.95 +/- 2.65 0.000% * 0.3113% (0.88 0.02 0.02) = 0.000% QG LYS+ 92 - HA ILE 79 17.80 +/- 1.94 0.001% * 0.0608% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 79 53.17 +/- 5.84 0.000% * 0.3284% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 5.6, residual support = 152.3: QD1 ILE 79 - HA ILE 79 3.10 +/- 0.40 94.105% * 98.3125% (0.98 5.60 152.34) = 99.987% kept QG2 VAL 73 - HA ILE 79 6.07 +/- 0.52 2.309% * 0.3472% (0.97 0.02 0.02) = 0.009% QD1 LEU 57 - HA ILE 79 8.17 +/- 0.64 0.456% * 0.3511% (0.98 0.02 0.02) = 0.002% QD2 LEU 35 - HA ILE 79 5.88 +/- 0.52 2.836% * 0.0547% (0.15 0.02 0.02) = 0.002% QG1 VAL 82 - HA ILE 79 8.49 +/- 0.13 0.270% * 0.2292% (0.64 0.02 0.02) = 0.001% QG2 VAL 4 - HA ILE 79 14.03 +/- 0.18 0.013% * 0.3511% (0.98 0.02 0.02) = 0.000% QG1 VAL 4 - HA ILE 79 14.56 +/- 0.17 0.010% * 0.3542% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.44, residual support = 138.8: O T HB ILE 48 - HA ILE 48 2.71 +/- 0.02 99.914% * 99.5385% (0.81 5.44 138.82) = 100.000% kept HB2 GLU- 36 - HA ILE 48 8.98 +/- 0.61 0.084% * 0.2656% (0.59 0.02 0.02) = 0.000% QG GLU- 98 - HA ILE 48 18.61 +/- 2.19 0.001% * 0.1092% (0.24 0.02 0.02) = 0.000% T QG GLU- 101 - HA ILE 48 21.82 +/- 3.05 0.001% * 0.0867% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.29, 4.95, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 5.3, residual support = 138.7: O T HG12 ILE 48 - HA ILE 48 3.42 +/- 0.58 69.640% * 97.8020% (0.93 5.30 138.82) = 99.915% kept HG13 ILE 79 - HA ILE 48 4.33 +/- 0.74 29.139% * 0.1861% (0.47 0.02 0.02) = 0.080% QG2 THR 10 - HA ILE 48 7.68 +/- 0.10 0.659% * 0.3068% (0.77 0.02 0.02) = 0.003% HB3 LEU 31 - HA ILE 48 8.58 +/- 0.92 0.442% * 0.3193% (0.81 0.02 0.02) = 0.002% T QG LYS+ 92 - HA ILE 48 14.72 +/- 1.78 0.016% * 0.3747% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ILE 48 10.99 +/- 0.63 0.081% * 0.0590% (0.15 0.02 0.02) = 0.000% T QG LYS+ 21 - HA ILE 48 15.59 +/- 0.26 0.009% * 0.3616% (0.91 0.02 0.02) = 0.000% T HB3 LYS+ 21 - HA ILE 48 16.88 +/- 0.24 0.006% * 0.2473% (0.62 0.02 0.02) = 0.000% T QG LYS+ 99 - HA ILE 48 18.05 +/- 2.77 0.007% * 0.1861% (0.47 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 48 50.90 +/- 6.10 0.000% * 0.1572% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.65, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 4.79, residual support = 138.8: QD1 ILE 48 - HA ILE 48 3.00 +/- 0.07 99.862% * 99.5114% (0.91 4.79 138.82) = 100.000% kept QD1 LEU 31 - HA ILE 48 9.13 +/- 0.34 0.130% * 0.3666% (0.81 0.02 0.02) = 0.000% QB ALA 24 - HA ILE 48 14.47 +/- 0.25 0.008% * 0.1220% (0.27 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 5.3, residual support = 138.8: O T HG13 ILE 48 - HA ILE 48 4.09 +/- 0.30 96.997% * 97.7223% (0.70 5.30 138.82) = 99.991% kept QG2 THR 10 - HA ILE 48 7.68 +/- 0.10 2.388% * 0.2364% (0.45 0.02 0.02) = 0.006% HB3 LEU 57 - HA ILE 48 10.90 +/- 0.65 0.318% * 0.4403% (0.84 0.02 0.02) = 0.001% QG2 THR 42 - HA ILE 48 11.06 +/- 0.48 0.275% * 0.4553% (0.87 0.02 0.02) = 0.001% T HG2 ARG+ 74 - HA ILE 48 17.12 +/- 0.64 0.020% * 0.3284% (0.62 0.02 0.02) = 0.000% QG2 THR 111 - HA ILE 48 38.54 +/- 6.19 0.000% * 0.3487% (0.66 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 60.87 +/- 6.55 0.000% * 0.4686% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 5.51, residual support = 138.8: O QG2 ILE 48 - HA ILE 48 2.30 +/- 0.35 96.804% * 99.3830% (0.96 5.51 138.82) = 99.991% kept QD1 LEU 61 - HA ILE 48 5.52 +/- 1.46 2.567% * 0.2626% (0.70 0.02 13.25) = 0.007% QD2 LEU 35 - HA ILE 48 5.59 +/- 0.68 0.629% * 0.3544% (0.95 0.02 0.02) = 0.002% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.74, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 48 - QG2 ILE 48 Peak unassigned. Peak 111 (0.64, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (1.19, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 113 (1.29, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 114 (2.16, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (4.95, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.84, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 9 - QG2 ILE 9 Peak unassigned. Peak 117 (0.83, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 79 - QG2 ILE 79 Peak unassigned. Peak 118 (1.27, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) HG12 ILE 79 - HG12 ILE 79 (0.11) Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.31, residual support = 17.5: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 99.736% * 99.8618% (0.59 2.31 17.55) = 100.000% kept HA ALA 24 - HA1 GLY 25 4.71 +/- 0.05 0.264% * 0.1382% (0.09 0.02 19.01) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 17.5: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 100.000% * 97.5349% (0.59 2.31 17.55) = 100.000% kept HB2 SER 45 - HA2 GLY 25 27.05 +/- 0.30 0.000% * 0.7588% (0.53 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 23.82 +/- 0.54 0.000% * 0.2352% (0.17 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 25 42.53 +/- 8.26 0.000% * 0.5132% (0.36 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 43.23 +/- 8.38 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 83.44 +/- 9.54 0.000% * 0.4790% (0.34 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.05, residual support = 24.0: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 100.000% * 99.4723% (0.85 3.05 24.03) = 100.000% kept HA VAL 43 - HA1 GLY 59 16.13 +/- 0.50 0.000% * 0.5277% (0.68 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 138 (4.40, 3.68, 44.13 ppm): 9 chemical-shift based assignments, quality = 0.857, support = 3.05, residual support = 24.0: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 99.755% * 96.9321% (0.86 3.05 24.03) = 99.999% kept HA LYS+ 58 - HA2 GLY 59 4.79 +/- 0.07 0.239% * 0.2347% (0.32 0.02 78.60) = 0.001% HA GLN 56 - HA2 GLY 59 9.12 +/- 0.17 0.005% * 0.6508% (0.88 0.02 0.02) = 0.000% HA ASP- 70 - HA2 GLY 59 14.37 +/- 0.73 0.000% * 0.5747% (0.78 0.02 0.02) = 0.000% HB THR 42 - HA2 GLY 59 21.08 +/- 0.52 0.000% * 0.4451% (0.60 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 33.69 +/- 5.08 0.000% * 0.2582% (0.35 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 41.34 +/- 8.43 0.000% * 0.2347% (0.32 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 48.69 +/- 9.20 0.000% * 0.3349% (0.45 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 57.53 +/- 9.88 0.000% * 0.3349% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.0, residual support = 20.9: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 100.000% * 97.6506% (0.59 2.00 20.93) = 100.000% kept HA LYS+ 34 - HA2 GLY 72 19.38 +/- 0.47 0.000% * 0.3665% (0.22 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 24.17 +/- 1.02 0.000% * 0.2174% (0.13 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 34.00 +/- 3.62 0.000% * 0.1710% (0.10 0.02 0.02) = 0.000% HA ARG+ 115 - HA2 GLY 72 68.66 +/- 8.97 0.000% * 0.9237% (0.56 0.02 0.02) = 0.000% HA LYS+ 119 - HA2 GLY 72 80.34 +/- 9.07 0.000% * 0.6708% (0.41 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.0, residual support = 20.9: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 2.00 20.93) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) QA GLY 87 - QA GLY 87 (0.03) Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.0, residual support = 17.1: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 99.999% * 96.6808% (0.97 2.00 17.10) = 100.000% kept HD3 PRO 23 - HA1 GLY 76 13.46 +/- 0.42 0.000% * 0.9776% (0.98 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 19.46 +/- 0.43 0.000% * 0.6381% (0.64 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 19.51 +/- 0.39 0.000% * 0.3364% (0.34 0.02 0.02) = 0.000% T QA GLY 86 - HA1 GLY 76 24.87 +/- 0.82 0.000% * 0.9105% (0.92 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 19.21 +/- 0.52 0.000% * 0.1522% (0.15 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 25.27 +/- 0.80 0.000% * 0.3044% (0.31 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.985, support = 2.0, residual support = 17.1: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 96.932% * 91.0851% (0.98 2.00 17.10) = 99.995% kept HA THR 85 - QA GLY 86 4.31 +/- 0.04 0.437% * 0.5309% (0.57 0.02 25.25) = 0.003% HA LYS+ 92 - QA GLY 87 5.16 +/- 2.37 1.991% * 0.0739% (0.08 0.02 0.02) = 0.002% HB THR 85 - QA GLY 86 4.75 +/- 0.35 0.274% * 0.2168% (0.23 0.02 25.25) = 0.001% HA THR 85 - QA GLY 87 4.94 +/- 0.29 0.207% * 0.0898% (0.10 0.02 3.15) = 0.000% HA LYS+ 99 - QA GLY 86 9.12 +/- 2.79 0.016% * 0.4366% (0.47 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 86 8.77 +/- 1.99 0.013% * 0.4366% (0.47 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 87 5.71 +/- 0.22 0.084% * 0.0166% (0.02 0.02 0.90) = 0.000% HB THR 85 - QA GLY 87 6.72 +/- 0.19 0.031% * 0.0367% (0.04 0.02 3.15) = 0.000% HA GLU- 89 - QA GLY 86 8.78 +/- 0.22 0.006% * 0.0981% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 87 11.32 +/- 3.03 0.006% * 0.0739% (0.08 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 13.90 +/- 0.46 0.000% * 0.9169% (0.99 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 14.52 +/- 1.29 0.000% * 0.6313% (0.68 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 13.19 +/- 0.28 0.001% * 0.1418% (0.15 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 13.24 +/- 1.11 0.001% * 0.0981% (0.11 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 86 24.87 +/- 0.82 0.000% * 0.6300% (0.68 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 29.27 +/- 0.19 0.000% * 0.7676% (0.83 0.02 0.02) = 0.000% HA LYS+ 92 - HA2 GLY 76 29.64 +/- 1.28 0.000% * 0.6313% (0.68 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 23.32 +/- 0.44 0.000% * 0.1418% (0.15 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 16.40 +/- 0.57 0.000% * 0.0166% (0.02 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 28.35 +/- 0.59 0.000% * 0.3135% (0.34 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 33.02 +/- 0.92 0.000% * 0.6342% (0.69 0.02 0.02) = 0.000% HA LYS+ 99 - HA2 GLY 76 34.39 +/- 3.04 0.000% * 0.6313% (0.68 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 87 25.27 +/- 0.80 0.000% * 0.1066% (0.12 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 34.07 +/- 1.26 0.000% * 0.4366% (0.47 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 28.28 +/- 0.66 0.000% * 0.1418% (0.15 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 30.08 +/- 0.97 0.000% * 0.0981% (0.11 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 34.22 +/- 0.83 0.000% * 0.1073% (0.12 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 35.10 +/- 1.12 0.000% * 0.0739% (0.08 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 47.01 +/- 6.32 0.000% * 0.1415% (0.15 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 31.27 +/- 0.80 0.000% * 0.0166% (0.02 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 47.58 +/- 7.27 0.000% * 0.0239% (0.03 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 70.23 +/- 7.20 0.000% * 0.2046% (0.22 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.22, residual support = 27.4: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 100.000% * 99.5848% (0.94 3.22 27.37) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 25.02 +/- 0.55 0.000% * 0.4152% (0.63 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.22, residual support = 27.4: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.997% * 98.5909% (1.00 3.22 27.37) = 100.000% kept HB2 SER 45 - HA2 GLY 40 10.52 +/- 0.73 0.002% * 0.3227% (0.53 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 19.33 +/- 0.45 0.000% * 0.4213% (0.69 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 25.54 +/- 5.46 0.000% * 0.5123% (0.83 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 24.99 +/- 0.25 0.000% * 0.1529% (0.25 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.27, residual support = 18.4: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 99.994% * 96.8845% (0.91 2.27 18.42) = 100.000% kept HA LEU 31 - HA2 GLY 64 8.98 +/- 0.19 0.006% * 0.4154% (0.44 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 29.56 +/- 6.25 0.000% * 0.8073% (0.86 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 18.82 +/- 0.47 0.000% * 0.1495% (0.16 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 18.75 +/- 0.49 0.000% * 0.1155% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 64 27.02 +/- 0.49 0.000% * 0.7654% (0.81 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 64 23.30 +/- 3.09 0.000% * 0.1495% (0.16 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 51.37 +/- 9.82 0.000% * 0.7129% (0.76 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.27, residual support = 18.4: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 2.27 18.42) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 2.0, residual support = 15.2: O T HA2 GLY 53 - HA1 GLY 53 1.75 +/- 0.00 100.000% * 99.3850% (0.72 2.00 15.16) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 23.60 +/- 0.54 0.000% * 0.6150% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 15.2: O T HA1 GLY 53 - HA2 GLY 53 1.75 +/- 0.00 100.000% * 97.5014% (0.67 2.00 15.16) = 100.000% kept HA VAL 97 - HA2 GLY 40 16.24 +/- 3.07 0.000% * 0.2466% (0.17 0.02 0.02) = 0.000% T HA1 GLY 53 - HA2 GLY 40 23.60 +/- 0.54 0.000% * 0.2624% (0.18 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 33.14 +/- 2.99 0.000% * 0.9162% (0.63 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 49.11 +/- 6.04 0.000% * 0.2276% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 53 63.00 +/- 7.37 0.000% * 0.8458% (0.58 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) HA2 GLY 76 - HA2 GLY 76 (0.02) Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) QA GLY 87 - QA GLY 87 (0.14) Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.07: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 100.000% * 93.7622% (0.82 2.00 9.07) = 100.000% kept QB SER 95 - HA2 GLY 108 29.76 +/- 6.95 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 33.04 +/- 6.40 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 108 32.26 +/- 4.87 0.000% * 0.8151% (0.71 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 37.10 +/- 7.88 0.000% * 0.4574% (0.40 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 108 33.04 +/- 4.96 0.000% * 0.8675% (0.76 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 34.26 +/- 5.70 0.000% * 0.3863% (0.34 0.02 0.02) = 0.000% HA LEU 68 - HA2 GLY 108 45.21 +/- 8.30 0.000% * 0.9069% (0.79 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 48.36 +/- 9.69 0.000% * 0.9376% (0.82 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 37.22 +/- 7.96 0.000% * 0.1450% (0.13 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.07: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 100.000% * 99.6916% (0.82 2.00 9.07) = 100.000% kept HA LEU 31 - HA1 GLY 108 40.01 +/- 7.47 0.000% * 0.3084% (0.25 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 2.81, residual support = 15.1: O HB2 SER 27 - HA SER 27 2.61 +/- 0.16 99.984% * 97.1677% (0.84 2.81 15.09) = 100.000% kept HB THR 62 - HA SER 27 12.44 +/- 0.36 0.009% * 0.5479% (0.67 0.02 0.02) = 0.000% HA LEU 35 - HA SER 27 13.23 +/- 0.17 0.006% * 0.4196% (0.51 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 19.46 +/- 0.39 0.001% * 0.2993% (0.36 0.02 0.02) = 0.000% HA LYS+ 109 - HA SER 27 46.92 +/- 9.71 0.000% * 0.7958% (0.97 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 52.94 +/-10.05 0.000% * 0.7697% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 2.48, residual support = 15.1: O HB3 SER 27 - HA SER 27 2.97 +/- 0.16 99.617% * 97.6130% (0.97 2.48 15.09) = 99.998% kept HD3 PRO 23 - HA SER 27 7.75 +/- 0.35 0.340% * 0.5713% (0.71 0.02 0.02) = 0.002% HA LYS+ 33 - HA SER 27 11.09 +/- 0.17 0.038% * 0.4139% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - HA SER 27 17.93 +/- 0.40 0.002% * 0.6012% (0.74 0.02 0.02) = 0.000% HA VAL 38 - HA SER 27 17.90 +/- 0.18 0.002% * 0.4772% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 23.34 +/- 1.05 0.000% * 0.3234% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 2.96, residual support = 28.3: O HB2 SER 45 - HA SER 45 2.57 +/- 0.10 99.916% * 97.6481% (0.99 2.96 28.34) = 100.000% kept HB THR 106 - HA SER 45 28.33 +/- 6.66 0.019% * 0.5729% (0.86 0.02 0.02) = 0.000% HA1 GLY 40 - HA SER 45 11.14 +/- 0.75 0.019% * 0.3475% (0.52 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 100 13.86 +/- 2.82 0.026% * 0.1163% (0.17 0.02 0.02) = 0.000% HA1 GLY 40 - HA TYR 100 15.01 +/- 3.94 0.014% * 0.0612% (0.09 0.02 0.02) = 0.000% HA THR 106 - HA SER 45 28.97 +/- 6.32 0.003% * 0.2038% (0.31 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 18.18 +/- 1.98 0.001% * 0.1009% (0.15 0.02 0.02) = 0.000% HA1 GLY 25 - HA SER 45 24.80 +/- 0.39 0.000% * 0.5729% (0.86 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 18.73 +/- 1.93 0.001% * 0.0359% (0.05 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 34.58 +/- 5.50 0.000% * 0.1009% (0.15 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 67.68 +/- 8.89 0.000% * 0.2038% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 58.10 +/- 6.68 0.000% * 0.0359% (0.05 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.29, residual support = 28.3: O HB3 SER 45 - HA SER 45 2.85 +/- 0.27 98.084% * 95.5372% (0.99 3.29 28.34) = 99.993% kept QB SER 95 - HA SER 45 9.70 +/- 2.26 1.260% * 0.4212% (0.72 0.02 0.02) = 0.006% HB THR 41 - HA SER 45 8.19 +/- 0.92 0.221% * 0.4212% (0.72 0.02 2.43) = 0.001% QB SER 95 - HA TYR 100 12.48 +/- 3.11 0.268% * 0.0742% (0.13 0.02 0.02) = 0.000% HA VAL 39 - HA SER 45 11.57 +/- 0.44 0.025% * 0.4645% (0.79 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 45 11.97 +/- 0.49 0.020% * 0.3752% (0.64 0.02 0.02) = 0.000% HB3 SER 45 - HA TYR 100 13.65 +/- 3.04 0.068% * 0.1021% (0.17 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 13.87 +/- 3.23 0.032% * 0.0742% (0.13 0.02 0.02) = 0.000% HA VAL 38 - HA SER 45 14.76 +/- 0.30 0.006% * 0.3284% (0.56 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 16.61 +/- 3.30 0.008% * 0.0818% (0.14 0.02 0.02) = 0.000% HA LEU 68 - HA SER 45 19.78 +/- 0.44 0.001% * 0.5801% (0.99 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 45 34.05 +/- 7.32 0.000% * 0.5487% (0.94 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 23.94 +/- 0.60 0.000% * 0.5686% (0.97 0.02 0.02) = 0.000% HA VAL 38 - HA TYR 100 18.99 +/- 3.54 0.003% * 0.0578% (0.10 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 20.46 +/- 4.33 0.002% * 0.0661% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 24.53 +/- 3.29 0.001% * 0.0966% (0.16 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 30.70 +/- 5.03 0.000% * 0.1021% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 34.32 +/- 6.03 0.000% * 0.1001% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.766, support = 2.81, residual support = 19.7: O HB2 SER 67 - HA SER 67 2.62 +/- 0.19 94.674% * 97.0078% (0.77 2.81 19.74) = 99.972% kept HA LYS+ 66 - HA SER 67 4.39 +/- 0.09 4.643% * 0.4723% (0.52 0.02 62.86) = 0.024% HA ALA 65 - HA SER 67 7.31 +/- 0.08 0.216% * 0.7237% (0.80 0.02 0.02) = 0.002% HA LYS+ 69 - HA SER 67 6.70 +/- 0.05 0.363% * 0.4134% (0.46 0.02 36.65) = 0.002% HA ASN 29 - HA SER 67 8.82 +/- 0.29 0.071% * 0.5302% (0.59 0.02 0.02) = 0.000% HA VAL 4 - HA SER 67 10.50 +/- 0.22 0.025% * 0.4134% (0.46 0.02 0.02) = 0.000% HA ASP- 75 - HA SER 67 13.05 +/- 0.49 0.007% * 0.1445% (0.16 0.02 0.02) = 0.000% HA LYS+ 58 - HA SER 67 16.44 +/- 0.52 0.002% * 0.1821% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 51.51 +/- 9.95 0.000% * 0.1127% (0.13 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 2.32, residual support = 19.7: O HB3 SER 67 - HA SER 67 2.97 +/- 0.16 89.944% * 94.6073% (0.81 2.33 19.74) = 99.906% kept HA LEU 68 - HA SER 67 4.30 +/- 0.00 10.042% * 0.7974% (0.79 0.02 26.84) = 0.094% HA LYS+ 33 - HA SER 67 13.40 +/- 0.33 0.011% * 0.4280% (0.43 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 21.01 +/- 0.48 0.001% * 0.7296% (0.73 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 19.79 +/- 0.37 0.001% * 0.3647% (0.36 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 22.62 +/- 0.62 0.000% * 0.7974% (0.79 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 22.13 +/- 0.52 0.001% * 0.6795% (0.68 0.02 0.02) = 0.000% QB SER 95 - HA SER 67 27.64 +/- 2.90 0.000% * 0.6795% (0.68 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 67 45.97 +/- 9.78 0.000% * 0.8063% (0.80 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 26.96 +/- 0.60 0.000% * 0.1101% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) HA TYR 107 - HA TYR 107 (0.26) Peak 178 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.83) kept HA SER 103 - HA SER 103 (0.63) HA TYR 107 - HA TYR 107 (0.25) Peak 179 (3.84, 4.42, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.449, support = 1.39, residual support = 3.37: O QB SER 103 - HA SER 103 2.39 +/- 0.12 48.279% * 65.8843% (0.65 2.00 4.84) = 69.548% kept O QB SER 113 - HA SER 113 2.36 +/- 0.16 51.713% * 26.9316% (0.53 1.00 2.13) = 30.452% QB SER 103 - HA TYR 107 12.07 +/- 1.10 0.004% * 0.2696% (0.26 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 18.79 +/- 4.22 0.001% * 0.2034% (0.20 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 19.17 +/- 4.10 0.001% * 0.2034% (0.20 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 20.66 +/- 4.49 0.000% * 0.1643% (0.16 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 18.00 +/- 1.17 0.000% * 0.1744% (0.17 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 28.44 +/- 6.50 0.000% * 0.6530% (0.64 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 31.59 +/- 7.21 0.000% * 0.6232% (0.61 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.90 +/- 2.65 0.000% * 0.8326% (0.82 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.38 +/- 2.81 0.000% * 0.4262% (0.42 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 39.98 +/- 9.85 0.000% * 0.2550% (0.25 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 27.75 +/- 6.36 0.000% * 0.0832% (0.08 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 29.21 +/- 4.95 0.000% * 0.2034% (0.20 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 34.68 +/- 8.07 0.000% * 0.2672% (0.26 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 29.38 +/- 4.72 0.000% * 0.0832% (0.08 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 40.91 +/- 8.11 0.000% * 0.2570% (0.25 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 30.13 +/- 4.83 0.000% * 0.0672% (0.07 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 37.42 +/- 6.93 0.000% * 0.0832% (0.08 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 51.68 +/- 8.18 0.000% * 0.8253% (0.81 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 56.90 +/-10.95 0.000% * 0.7876% (0.77 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 46.77 +/- 5.23 0.000% * 0.2570% (0.25 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 47.87 +/- 5.23 0.000% * 0.2076% (0.20 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 54.97 +/- 7.94 0.000% * 0.2570% (0.25 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 180 (3.83, 4.42, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.43, support = 0.518, residual support = 1.1: O QB SER 113 - HA SER 113 2.36 +/- 0.16 51.715% * 46.9783% (0.83 1.00 2.13) = 51.797% kept O QB SER 103 - HA SER 103 2.39 +/- 0.12 48.281% * 46.8292% (0.41 2.00 4.84) = 48.203% QB SER 103 - HA TYR 107 12.07 +/- 1.10 0.004% * 0.1899% (0.17 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 18.00 +/- 1.17 0.000% * 0.2936% (0.26 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 31.59 +/- 7.21 0.000% * 0.6047% (0.53 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 28.44 +/- 6.50 0.000% * 0.4098% (0.36 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.38 +/- 2.81 0.000% * 0.7239% (0.64 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 29.21 +/- 4.95 0.000% * 0.6047% (0.53 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.90 +/- 2.65 0.000% * 0.6078% (0.54 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 39.98 +/- 9.85 0.000% * 0.2452% (0.22 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 34.68 +/- 8.07 0.000% * 0.1662% (0.15 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 37.42 +/- 6.93 0.000% * 0.2452% (0.22 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 56.90 +/-10.95 0.000% * 0.7848% (0.69 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 51.68 +/- 8.18 0.000% * 0.5319% (0.47 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 54.97 +/- 7.94 0.000% * 0.7848% (0.69 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 181 (4.08, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 45 - HB2 SER 45 Peak unassigned. Peak 182 (3.88, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 45 - HB3 SER 45 Peak unassigned. Peak 183 (4.08, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 184 (3.88, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 185 (4.29, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 27 - HB2 SER 27 Peak unassigned. Peak 186 (3.91, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 27 - HB3 SER 27 Peak unassigned. Peak 187 (4.36, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 67 - HB2 SER 67 Peak unassigned. Peak 188 (3.88, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 67 - HB3 SER 67 Peak unassigned. Peak 189 (3.86, 3.86, 63.87 ppm): 1 diagonal assignment: * QB SER 95 - QB SER 95 (0.26) kept Peak 190 (3.83, 3.83, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB SER 113 - QB SER 113 Peak unassigned. Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 6.31, residual support = 76.1: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 99.995% * 98.9519% (0.49 6.31 76.13) = 100.000% kept HB3 SER 27 - HD2 PRO 23 9.43 +/- 0.66 0.005% * 0.2158% (0.33 0.02 0.02) = 0.000% HA2 GLY 76 - HD2 PRO 23 14.50 +/- 0.32 0.000% * 0.3113% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 15.15 +/- 0.32 0.000% * 0.0970% (0.15 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 14.53 +/- 0.51 0.000% * 0.0550% (0.09 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 24.27 +/- 0.93 0.000% * 0.2817% (0.44 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 26.17 +/- 0.65 0.000% * 0.0873% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.31, residual support = 76.1: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 100.000% * 99.5784% (0.49 6.31 76.13) = 100.000% kept HA1 GLY 40 - HD3 PRO 23 18.10 +/- 0.62 0.000% * 0.2167% (0.33 0.02 0.02) = 0.000% HB THR 106 - HD3 PRO 23 37.77 +/- 6.87 0.000% * 0.1076% (0.17 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 61.29 +/- 8.17 0.000% * 0.0974% (0.15 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 0.0183, residual support = 0.0183: HG2 GLU- 60 - HD2 PRO 23 20.17 +/- 0.44 73.888% * 79.4311% (0.37 0.02 0.02) = 91.616% kept HG2 GLN 56 - HD2 PRO 23 24.12 +/- 1.30 26.112% * 20.5689% (0.10 0.02 0.02) = 8.384% Distance limit 5.50 A violated in 20 structures by 14.67 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 13 chemical-shift based assignments, quality = 0.47, support = 5.52, residual support = 76.1: O T HG2 PRO 23 - HD2 PRO 23 2.33 +/- 0.12 89.532% * 98.2901% (0.47 5.52 76.13) = 99.986% kept T HB2 MET 26 - HD2 PRO 23 3.69 +/- 0.67 10.271% * 0.1139% (0.15 0.02 29.08) = 0.013% HG LEU 68 - HD2 PRO 23 7.66 +/- 0.78 0.081% * 0.1139% (0.15 0.02 0.02) = 0.000% HG3 GLU- 3 - HD2 PRO 23 8.89 +/- 0.96 0.034% * 0.1385% (0.18 0.02 0.02) = 0.000% HG2 GLU- 3 - HD2 PRO 23 9.06 +/- 0.98 0.030% * 0.1385% (0.18 0.02 0.02) = 0.000% HB2 LEU 68 - HD2 PRO 23 8.29 +/- 0.87 0.048% * 0.0821% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 23 15.16 +/- 0.87 0.001% * 0.3309% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 13.52 +/- 0.45 0.002% * 0.0821% (0.11 0.02 0.02) = 0.000% HG2 GLN 49 - HD2 PRO 23 18.88 +/- 0.50 0.000% * 0.2955% (0.39 0.02 0.02) = 0.000% HG2 MET 46 - HD2 PRO 23 17.78 +/- 0.59 0.000% * 0.0920% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 25.79 +/- 0.59 0.000% * 0.1139% (0.15 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 29.55 +/- 2.53 0.000% * 0.1517% (0.20 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 28.91 +/- 4.29 0.000% * 0.0569% (0.08 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 6.21, residual support = 76.1: O T HG3 PRO 23 - HD2 PRO 23 2.88 +/- 0.13 99.923% * 97.1254% (0.17 6.21 76.13) = 100.000% kept HB2 LEU 71 - HD2 PRO 23 12.42 +/- 0.77 0.016% * 0.8856% (0.47 0.02 0.02) = 0.000% HB3 GLU- 19 - HD2 PRO 23 13.34 +/- 0.20 0.010% * 0.6664% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 23 10.57 +/- 0.38 0.043% * 0.1607% (0.09 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 23 15.29 +/- 0.60 0.005% * 0.3130% (0.17 0.02 0.02) = 0.000% HB2 MET 46 - HD2 PRO 23 18.20 +/- 0.32 0.002% * 0.5937% (0.31 0.02 0.02) = 0.000% HB3 GLN 56 - HD2 PRO 23 21.74 +/- 0.50 0.001% * 0.2552% (0.14 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 6.06, residual support = 88.4: O T HG2 PRO 17 - HD3 PRO 17 2.64 +/- 0.30 99.919% * 98.0319% (0.71 6.06 88.45) = 100.000% kept HB ILE 9 - HD3 PRO 17 9.45 +/- 0.26 0.054% * 0.2413% (0.53 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 17 10.68 +/- 0.61 0.024% * 0.3345% (0.74 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 17 24.11 +/- 5.80 0.001% * 0.2850% (0.63 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 17.97 +/- 0.33 0.001% * 0.1533% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 19.29 +/- 0.50 0.001% * 0.1816% (0.40 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 22.80 +/- 0.62 0.000% * 0.3600% (0.79 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 20.21 +/- 0.43 0.001% * 0.0830% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD3 PRO 17 23.45 +/- 0.53 0.000% * 0.1533% (0.34 0.02 0.02) = 0.000% HG3 GLU- 60 - HD3 PRO 17 23.36 +/- 0.68 0.000% * 0.0930% (0.20 0.02 0.02) = 0.000% T HG3 PRO 23 - HD3 PRO 17 23.97 +/- 0.51 0.000% * 0.0830% (0.18 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 201 (1.82, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.132, support = 0.0176, residual support = 0.0176: QG2 THR 10 - HD3 PRO 17 7.63 +/- 0.58 97.102% * 3.9927% (0.15 0.02 0.02) = 87.820% kept HG LEU 35 - HD3 PRO 17 16.27 +/- 0.53 1.092% * 21.3668% (0.81 0.02 0.02) = 5.285% T HB2 LEU 35 - HD3 PRO 17 17.58 +/- 0.34 0.688% * 21.3668% (0.81 0.02 0.02) = 3.330% HB3 MET 46 - HD3 PRO 17 19.66 +/- 0.25 0.352% * 21.6055% (0.81 0.02 0.02) = 1.722% HB2 LEU 50 - HD3 PRO 17 18.77 +/- 0.88 0.452% * 11.4686% (0.43 0.02 0.02) = 1.173% T HG2 LYS+ 32 - HD3 PRO 17 23.27 +/- 0.43 0.130% * 14.1015% (0.53 0.02 0.02) = 0.414% HB3 LYS+ 58 - HD3 PRO 17 21.75 +/- 0.89 0.184% * 6.0981% (0.23 0.02 0.02) = 0.255% Distance limit 5.43 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 8.0, residual support = 88.4: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 100.000% * 99.5213% (0.98 8.00 88.45) = 100.000% kept T HA LYS+ 32 - HD2 PRO 17 19.54 +/- 0.41 0.000% * 0.1906% (0.75 0.02 0.02) = 0.000% HA ALA 24 - HD2 PRO 17 22.84 +/- 0.48 0.000% * 0.2444% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 27.35 +/- 0.42 0.000% * 0.0437% (0.17 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.0, residual support = 88.4: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 100.000% * 98.9629% (0.81 8.00 88.45) = 100.000% kept HA VAL 39 - HD3 PRO 17 14.70 +/- 0.59 0.000% * 0.0937% (0.31 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 18.64 +/- 1.28 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% QB SER 103 - HD3 PRO 17 25.86 +/- 5.92 0.000% * 0.2409% (0.79 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 20.36 +/- 0.47 0.000% * 0.0494% (0.16 0.02 0.02) = 0.000% HA1 GLY 64 - HD3 PRO 17 27.62 +/- 0.43 0.000% * 0.2085% (0.69 0.02 0.02) = 0.000% QB SER 95 - HD3 PRO 17 26.40 +/- 2.04 0.000% * 0.1119% (0.37 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 28.24 +/- 1.09 0.000% * 0.0437% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 36.93 +/- 7.94 0.000% * 0.0556% (0.18 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 45.98 +/- 7.82 0.000% * 0.1215% (0.40 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.853, support = 6.06, residual support = 88.4: O T HG2 PRO 17 - HD2 PRO 17 2.57 +/- 0.30 99.927% * 98.0319% (0.85 6.06 88.45) = 100.000% kept HB ILE 9 - HD2 PRO 17 9.33 +/- 0.50 0.047% * 0.2413% (0.64 0.02 0.02) = 0.000% HB2 GLU- 19 - HD2 PRO 17 10.65 +/- 0.38 0.022% * 0.3345% (0.88 0.02 0.02) = 0.000% HG3 MET 46 - HD2 PRO 17 17.84 +/- 0.47 0.001% * 0.1533% (0.40 0.02 0.02) = 0.000% QG MET 102 - HD2 PRO 17 24.02 +/- 5.81 0.000% * 0.2850% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 19.16 +/- 0.54 0.001% * 0.1816% (0.48 0.02 0.02) = 0.000% HB3 MET 26 - HD2 PRO 17 22.71 +/- 0.54 0.000% * 0.3600% (0.95 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 20.05 +/- 0.61 0.001% * 0.0830% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 23.29 +/- 0.71 0.000% * 0.1533% (0.40 0.02 0.02) = 0.000% HG3 GLU- 60 - HD2 PRO 17 23.31 +/- 0.69 0.000% * 0.0930% (0.25 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 23.89 +/- 0.44 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.82, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.157, support = 0.0174, residual support = 0.0174: QG2 THR 10 - HD2 PRO 17 7.63 +/- 0.70 96.874% * 3.9927% (0.18 0.02 0.02) = 86.844% kept HG LEU 35 - HD2 PRO 17 16.16 +/- 0.66 1.213% * 21.3668% (0.96 0.02 0.02) = 5.821% HB2 LEU 35 - HD2 PRO 17 17.46 +/- 0.50 0.758% * 21.3668% (0.96 0.02 0.02) = 3.636% HB3 MET 46 - HD2 PRO 17 19.54 +/- 0.41 0.380% * 21.6055% (0.98 0.02 0.02) = 1.845% HB2 LEU 50 - HD2 PRO 17 18.76 +/- 1.02 0.450% * 11.4686% (0.52 0.02 0.02) = 1.159% T HG2 LYS+ 32 - HD2 PRO 17 23.15 +/- 0.55 0.140% * 14.1015% (0.64 0.02 0.02) = 0.443% HB3 LYS+ 58 - HD2 PRO 17 21.77 +/- 1.04 0.184% * 6.0981% (0.28 0.02 0.02) = 0.252% Distance limit 5.45 A violated in 19 structures by 2.18 A, eliminated. Peak unassigned. Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.4: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 99.994% * 97.9069% (0.99 4.31 88.45) = 100.000% kept HB2 GLU- 19 - HG3 PRO 17 10.01 +/- 0.29 0.003% * 0.3146% (0.69 0.02 0.02) = 0.000% HB ILE 9 - HG3 PRO 17 10.16 +/- 0.15 0.003% * 0.1883% (0.41 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 22.50 +/- 0.80 0.000% * 0.3668% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 19.69 +/- 0.42 0.000% * 0.1273% (0.28 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 21.27 +/- 0.51 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 19.24 +/- 0.36 0.000% * 0.1020% (0.22 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 25.83 +/- 5.54 0.000% * 0.2410% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 24.06 +/- 0.51 0.000% * 0.2963% (0.65 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 23.65 +/- 0.55 0.000% * 0.1883% (0.41 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 21.37 +/- 0.38 0.000% * 0.0802% (0.18 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.72, residual support = 88.4: O HD3 PRO 17 - HG3 PRO 17 2.56 +/- 0.28 99.999% * 99.2864% (0.87 5.72 88.45) = 100.000% kept HA ALA 24 - HG3 PRO 17 22.12 +/- 0.80 0.000% * 0.3696% (0.92 0.02 0.02) = 0.000% T HA LYS+ 32 - HG3 PRO 17 20.19 +/- 0.57 0.001% * 0.1646% (0.41 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 26.82 +/- 0.69 0.000% * 0.1795% (0.45 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.72, residual support = 88.4: O HD2 PRO 17 - HG3 PRO 17 2.61 +/- 0.28 99.996% * 98.5550% (0.99 5.72 88.45) = 100.000% kept T HA VAL 39 - HG3 PRO 17 16.23 +/- 0.45 0.002% * 0.1305% (0.38 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 20.26 +/- 1.33 0.001% * 0.1559% (0.45 0.02 0.02) = 0.000% QB SER 103 - HG3 PRO 17 27.62 +/- 5.64 0.000% * 0.3356% (0.96 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 20.56 +/- 0.53 0.000% * 0.0688% (0.20 0.02 0.02) = 0.000% HA1 GLY 64 - HG3 PRO 17 27.79 +/- 0.80 0.000% * 0.2905% (0.84 0.02 0.02) = 0.000% QB SER 95 - HG3 PRO 17 27.77 +/- 1.94 0.000% * 0.1559% (0.45 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 27.68 +/- 1.34 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 38.63 +/- 7.73 0.000% * 0.0774% (0.22 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 47.41 +/- 7.83 0.000% * 0.1693% (0.49 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.85, 1.98, 27.31 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.4: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 99.982% * 97.3937% (0.99 4.31 88.45) = 100.000% kept QG2 THR 10 - HG2 PRO 17 7.82 +/- 0.78 0.017% * 0.0628% (0.14 0.02 0.02) = 0.000% HB VAL 82 - HG2 PRO 17 15.67 +/- 0.82 0.000% * 0.4546% (1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 PRO 17 19.30 +/- 0.45 0.000% * 0.4546% (1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 18.51 +/- 1.23 0.000% * 0.2947% (0.65 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 16.09 +/- 0.60 0.000% * 0.0798% (0.18 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 17.60 +/- 0.38 0.000% * 0.0798% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 22.79 +/- 1.24 0.000% * 0.3482% (0.76 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 22.46 +/- 0.84 0.000% * 0.2218% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 PRO 17 23.20 +/- 0.45 0.000% * 0.2397% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 25.21 +/- 0.81 0.000% * 0.2043% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 PRO 17 21.63 +/- 1.22 0.000% * 0.0758% (0.17 0.02 0.02) = 0.000% QB GLU- 98 - HG2 PRO 17 26.83 +/- 2.45 0.000% * 0.0902% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 6.06, residual support = 88.4: O T HD2 PRO 17 - HG2 PRO 17 2.57 +/- 0.30 99.996% * 98.3649% (0.92 6.06 88.45) = 100.000% kept HA VAL 39 - HG2 PRO 17 15.51 +/- 0.55 0.003% * 0.1850% (0.53 0.02 0.02) = 0.000% HB THR 41 - HG2 PRO 17 19.72 +/- 1.26 0.001% * 0.2133% (0.61 0.02 0.02) = 0.000% QB SER 103 - HG2 PRO 17 27.25 +/- 5.59 0.000% * 0.3051% (0.87 0.02 0.02) = 0.000% HA1 GLY 64 - HG2 PRO 17 27.41 +/- 0.60 0.000% * 0.2416% (0.69 0.02 0.02) = 0.000% QB SER 95 - HG2 PRO 17 27.87 +/- 1.94 0.000% * 0.2133% (0.61 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 23.12 +/- 0.90 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 24.63 +/- 0.73 0.000% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 27.27 +/- 1.25 0.000% * 0.0978% (0.28 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 38.33 +/- 7.56 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 47.19 +/- 7.72 0.000% * 0.1200% (0.34 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.36, support = 4.67, residual support = 76.1: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 69.891% * 98.4521% (0.36 4.67 76.13) = 99.968% kept T HB2 MET 26 - HG3 PRO 23 2.20 +/- 0.61 30.042% * 0.0741% (0.06 0.02 29.08) = 0.032% T HG LEU 68 - HG3 PRO 23 6.83 +/- 1.25 0.042% * 0.0741% (0.06 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 PRO 23 7.82 +/- 1.17 0.016% * 0.0941% (0.08 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 PRO 23 7.88 +/- 0.73 0.010% * 0.0941% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 23 15.78 +/- 0.89 0.000% * 0.3071% (0.26 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 PRO 23 19.22 +/- 0.43 0.000% * 0.4000% (0.34 0.02 0.02) = 0.000% T HG2 MET 46 - HG3 PRO 23 18.58 +/- 0.58 0.000% * 0.1738% (0.15 0.02 0.02) = 0.000% QG GLU- 94 - HG3 PRO 23 29.64 +/- 2.63 0.000% * 0.2565% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 27.01 +/- 0.54 0.000% * 0.0741% (0.06 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 4.67, residual support = 76.1: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 99.648% * 98.4534% (0.96 4.67 76.13) = 100.000% kept T HB3 MET 26 - HG2 PRO 23 4.97 +/- 0.62 0.350% * 0.0652% (0.15 0.02 29.08) = 0.000% HB2 LYS+ 33 - HG2 PRO 23 11.11 +/- 0.43 0.002% * 0.4000% (0.91 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 PRO 23 16.58 +/- 0.62 0.000% * 0.4219% (0.96 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 12.93 +/- 0.66 0.001% * 0.0837% (0.19 0.02 0.02) = 0.000% T HB2 MET 46 - HG2 PRO 23 19.59 +/- 0.34 0.000% * 0.3532% (0.80 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 22.53 +/- 0.39 0.000% * 0.2225% (0.51 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.541, support = 0.0174, residual support = 0.0174: HG2 GLU- 60 - HG2 PRO 23 21.41 +/- 0.37 74.148% * 69.9400% (0.62 0.02 0.02) = 86.968% kept HG2 GLN 56 - HG2 PRO 23 25.64 +/- 1.29 25.852% * 30.0600% (0.27 0.02 0.02) = 13.032% Distance limit 5.09 A violated in 20 structures by 16.32 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.286, support = 0.019, residual support = 0.019: HG2 GLU- 60 - HG3 PRO 23 19.99 +/- 0.37 77.296% * 84.4078% (0.30 0.02 0.02) = 94.853% kept HG2 GLN 56 - HG3 PRO 23 24.65 +/- 1.25 22.704% * 15.5922% (0.06 0.02 0.02) = 5.147% Distance limit 4.97 A violated in 20 structures by 15.02 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 5.75, residual support = 76.1: O T HD3 PRO 23 - HG3 PRO 23 2.33 +/- 0.13 99.873% * 98.8187% (0.35 5.75 76.13) = 100.000% kept HB3 SER 27 - HG3 PRO 23 7.34 +/- 0.54 0.124% * 0.2127% (0.22 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 PRO 23 15.84 +/- 0.35 0.001% * 0.3384% (0.35 0.02 0.02) = 0.000% T HA GLU- 36 - HG3 PRO 23 16.06 +/- 0.28 0.001% * 0.1316% (0.14 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 16.28 +/- 0.47 0.001% * 0.0474% (0.05 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 25.12 +/- 0.94 0.000% * 0.3317% (0.34 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 26.97 +/- 0.70 0.000% * 0.1196% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 6.21, residual support = 76.1: O T HD2 PRO 23 - HG3 PRO 23 2.88 +/- 0.13 99.999% * 99.5829% (0.36 6.21 76.13) = 100.000% kept HA1 GLY 40 - HG3 PRO 23 19.60 +/- 0.65 0.001% * 0.2081% (0.23 0.02 0.02) = 0.000% HB THR 106 - HG3 PRO 23 39.04 +/- 7.53 0.000% * 0.0993% (0.11 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 62.44 +/- 8.87 0.000% * 0.1097% (0.12 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.962, support = 5.08, residual support = 76.1: O T HD3 PRO 23 - HG2 PRO 23 2.84 +/- 0.12 99.862% * 98.6518% (0.96 5.08 76.13) = 100.000% kept HB3 SER 27 - HG2 PRO 23 8.84 +/- 0.60 0.118% * 0.2821% (0.70 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 PRO 23 16.09 +/- 0.34 0.003% * 0.3876% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 23 13.18 +/- 0.30 0.010% * 0.0599% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG2 PRO 23 16.69 +/- 0.33 0.003% * 0.1080% (0.27 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 16.27 +/- 0.54 0.003% * 0.0769% (0.19 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 25.75 +/- 0.93 0.000% * 0.3369% (0.83 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 27.71 +/- 0.68 0.000% * 0.0969% (0.24 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.52, residual support = 76.1: O T HD2 PRO 23 - HG2 PRO 23 2.33 +/- 0.12 100.000% * 99.5314% (0.96 5.52 76.13) = 100.000% kept HA1 GLY 40 - HG2 PRO 23 19.89 +/- 0.73 0.000% * 0.2338% (0.62 0.02 0.02) = 0.000% HB THR 106 - HG2 PRO 23 39.22 +/- 7.38 0.000% * 0.1115% (0.30 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 62.57 +/- 8.81 0.000% * 0.1233% (0.33 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 6.06, residual support = 137.6: O T HB2 PHE 16 - HA PHE 16 2.55 +/- 0.11 100.000% * 99.8737% (0.78 6.06 137.56) = 100.000% kept HA VAL 73 - HA PHE 16 20.73 +/- 0.67 0.000% * 0.1263% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (2.91, 5.01, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.735, support = 6.38, residual support = 137.6: O T HB3 PHE 16 - HA PHE 16 2.52 +/- 0.07 99.998% * 98.0089% (0.74 6.38 137.56) = 100.000% kept HB2 ASP- 54 - HA PHE 16 17.34 +/- 1.11 0.001% * 0.2415% (0.58 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 23.64 +/- 1.12 0.000% * 0.3210% (0.77 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 25.12 +/- 0.38 0.000% * 0.3260% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 24.57 +/- 0.78 0.000% * 0.2285% (0.55 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 16 27.49 +/- 0.68 0.000% * 0.3260% (0.78 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 29.57 +/- 0.63 0.000% * 0.3260% (0.78 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 23.28 +/- 0.91 0.000% * 0.0740% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA PHE 16 24.45 +/- 1.11 0.000% * 0.0740% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 24.61 +/- 1.13 0.000% * 0.0740% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.955, support = 5.25, residual support = 130.0: O T HB2 PHE 51 - HA PHE 51 2.61 +/- 0.10 98.966% * 97.6269% (0.95 5.25 130.01) = 99.996% kept HE3 LYS+ 58 - HA PHE 51 5.83 +/- 0.38 0.865% * 0.3430% (0.88 0.02 39.89) = 0.003% HB2 ASP- 55 - HA PHE 51 7.86 +/- 0.37 0.157% * 0.3104% (0.80 0.02 14.19) = 0.001% HG2 MET 26 - HA PHE 51 16.79 +/- 0.55 0.002% * 0.3430% (0.88 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 51 14.11 +/- 0.72 0.004% * 0.0573% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 51 20.68 +/- 0.60 0.000% * 0.3430% (0.88 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 15.65 +/- 0.60 0.002% * 0.0573% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA PHE 51 21.22 +/- 1.15 0.000% * 0.3430% (0.88 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 17.05 +/- 1.63 0.002% * 0.0651% (0.17 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 19.30 +/- 0.83 0.001% * 0.0827% (0.21 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 18.36 +/- 0.30 0.001% * 0.0573% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 51 41.04 +/- 7.00 0.000% * 0.3708% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 5.25, residual support = 130.0: O T HB3 PHE 51 - HA PHE 51 3.06 +/- 0.07 99.986% * 99.4926% (0.95 5.25 130.01) = 100.000% kept HB2 TYR 5 - HA PHE 51 13.65 +/- 0.39 0.013% * 0.0750% (0.19 0.02 0.02) = 0.000% HB2 ASP- 93 - HA PHE 51 23.52 +/- 1.84 0.001% * 0.3033% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 22.68 +/- 0.28 0.001% * 0.1292% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.53, 4.53, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.87) kept HA TYR 100 - HA TYR 100 (0.18) Peak 236 (3.07, 4.53, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.873, support = 4.12, residual support = 51.5: O HB2 PHE 91 - HA PHE 91 3.06 +/- 0.02 98.401% * 97.8926% (0.87 4.12 51.52) = 99.993% kept HB2 ASN 12 - HA PHE 91 6.68 +/- 0.90 1.283% * 0.4492% (0.83 0.02 2.51) = 0.006% HD2 ARG+ 47 - HA PHE 91 8.80 +/- 1.40 0.301% * 0.4738% (0.87 0.02 0.02) = 0.001% HB2 PHE 91 - HA TYR 100 17.49 +/- 2.85 0.005% * 0.1250% (0.23 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 18.47 +/- 2.91 0.004% * 0.1247% (0.23 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 20.30 +/- 2.98 0.002% * 0.1182% (0.22 0.02 0.02) = 0.000% HB2 TYR 107 - HA PHE 91 31.69 +/- 8.75 0.001% * 0.2498% (0.46 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 20.82 +/- 2.95 0.002% * 0.0657% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA PHE 91 25.46 +/- 0.83 0.000% * 0.3966% (0.73 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 24.85 +/- 4.40 0.001% * 0.1044% (0.19 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 237 (2.97, 4.53, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.874, support = 4.2, residual support = 51.5: O HB3 PHE 91 - HA PHE 91 2.60 +/- 0.10 99.925% * 98.1854% (0.87 4.20 51.52) = 100.000% kept HD3 ARG+ 47 - HA PHE 91 9.26 +/- 0.85 0.062% * 0.1594% (0.30 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA TYR 100 21.69 +/- 5.75 0.005% * 0.1028% (0.19 0.02 0.02) = 0.000% HB2 ASP- 55 - HA PHE 91 17.26 +/- 1.39 0.002% * 0.2096% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA PHE 91 20.03 +/- 1.73 0.001% * 0.3904% (0.73 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 100 18.11 +/- 2.92 0.002% * 0.1230% (0.23 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 16.97 +/- 1.52 0.002% * 0.0819% (0.15 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.76 +/- 1.79 0.001% * 0.2459% (0.46 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 18.11 +/- 2.63 0.001% * 0.0420% (0.08 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 21.98 +/- 3.06 0.001% * 0.0243% (0.05 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 25.44 +/- 0.94 0.000% * 0.1594% (0.30 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 32.72 +/- 8.75 0.000% * 0.0925% (0.17 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 28.14 +/- 4.67 0.000% * 0.0420% (0.08 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 32.01 +/- 2.16 0.000% * 0.0552% (0.10 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 34.63 +/- 2.76 0.000% * 0.0647% (0.12 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 30.47 +/- 2.44 0.000% * 0.0215% (0.04 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.31, residual support = 137.6: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 100.000% * 99.8561% (0.89 5.31 137.56) = 100.000% kept HA VAL 73 - HB3 PHE 16 21.50 +/- 0.71 0.000% * 0.1439% (0.34 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 242 (2.92, 3.14, 39.93 ppm): 10 chemical-shift based assignments, quality = 0.949, support = 5.31, residual support = 137.6: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 100.000% * 97.7120% (0.95 5.31 137.56) = 100.000% kept HB2 ASP- 54 - HB2 PHE 16 19.20 +/- 1.14 0.000% * 0.2465% (0.64 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 24.56 +/- 0.97 0.000% * 0.3802% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 24.59 +/- 1.26 0.000% * 0.3518% (0.91 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 23.71 +/- 1.08 0.000% * 0.2311% (0.60 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 PHE 16 27.67 +/- 0.80 0.000% * 0.3802% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 PHE 16 23.43 +/- 1.36 0.000% * 0.1060% (0.27 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 23.67 +/- 1.43 0.000% * 0.1060% (0.27 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 29.88 +/- 0.91 0.000% * 0.3802% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 24.50 +/- 0.88 0.000% * 0.1060% (0.27 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 6.38, residual support = 137.6: O T HA PHE 16 - HB3 PHE 16 2.52 +/- 0.07 100.000% *100.0000% (0.90 6.38 137.56) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 6.06, residual support = 137.6: O T HA PHE 16 - HB2 PHE 16 2.55 +/- 0.11 100.000% *100.0000% (0.97 6.06 137.56) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 5.25, residual support = 130.0: O T HA PHE 51 - HB3 PHE 51 3.06 +/- 0.07 99.596% * 99.3764% (0.88 5.25 130.01) = 99.999% kept HA LEU 7 - HB3 PHE 51 7.85 +/- 0.23 0.358% * 0.1439% (0.34 0.02 0.02) = 0.001% HA THR 11 - HB3 PHE 51 11.33 +/- 0.46 0.041% * 0.3063% (0.71 0.02 0.02) = 0.000% HA MET 46 - HB3 PHE 51 16.02 +/- 0.31 0.005% * 0.1734% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 5.25, residual support = 130.0: O T HA PHE 51 - HB2 PHE 51 2.61 +/- 0.10 99.913% * 99.3765% (0.85 5.25 130.01) = 100.000% kept HA LEU 7 - HB2 PHE 51 9.31 +/- 0.57 0.075% * 0.1439% (0.32 0.02 0.02) = 0.000% HA THR 11 - HB2 PHE 51 12.26 +/- 0.59 0.011% * 0.3063% (0.69 0.02 0.02) = 0.000% HA MET 46 - HB2 PHE 51 16.90 +/- 0.48 0.002% * 0.1734% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.73, residual support = 51.5: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 99.973% * 98.3743% (0.72 3.73 51.52) = 100.000% kept HD3 ARG+ 47 - HB2 PHE 91 7.46 +/- 1.06 0.027% * 0.2933% (0.40 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 PHE 91 18.16 +/- 1.63 0.000% * 0.5380% (0.74 0.02 0.02) = 0.000% T HB2 TYR 100 - HB2 PHE 91 17.64 +/- 2.77 0.000% * 0.1241% (0.17 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 18.05 +/- 1.08 0.000% * 0.1550% (0.21 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 PHE 91 21.38 +/- 1.48 0.000% * 0.4048% (0.56 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 23.78 +/- 0.87 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.73, residual support = 51.5: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 99.881% * 97.9849% (0.79 3.73 51.52) = 99.999% kept HD2 ARG+ 47 - HB3 PHE 91 6.81 +/- 1.51 0.092% * 0.5335% (0.80 0.02 0.02) = 0.001% T HB2 ASN 12 - HB3 PHE 91 7.28 +/- 0.90 0.027% * 0.4547% (0.68 0.02 2.51) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 23.74 +/- 0.85 0.000% * 0.5149% (0.77 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 PHE 91 31.15 +/- 7.84 0.000% * 0.3739% (0.56 0.02 0.02) = 0.000% T HB2 PHE 91 - HB2 TYR 100 17.64 +/- 2.77 0.000% * 0.0302% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 18.57 +/- 3.24 0.000% * 0.0307% (0.05 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 20.16 +/- 3.03 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 20.17 +/- 2.71 0.000% * 0.0215% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 24.51 +/- 5.28 0.000% * 0.0296% (0.04 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 4.3, residual support = 29.5: O T HB VAL 4 - HA VAL 4 2.48 +/- 0.04 99.995% * 97.1934% (0.57 4.30 29.53) = 100.000% kept QG2 THR 10 - HA VAL 4 14.46 +/- 0.12 0.003% * 0.3214% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA VAL 4 17.18 +/- 0.30 0.001% * 0.6462% (0.81 0.02 0.02) = 0.000% HG LEU 37 - HA VAL 4 17.17 +/- 1.09 0.001% * 0.2156% (0.27 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA VAL 4 18.63 +/- 0.84 0.001% * 0.1741% (0.22 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 30.82 +/- 1.34 0.000% * 0.3954% (0.50 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 43.61 +/- 6.96 0.000% * 0.4797% (0.60 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 70.97 +/- 6.95 0.000% * 0.2871% (0.36 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 74.64 +/- 7.02 0.000% * 0.2871% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.807, support = 2.0, residual support = 29.5: O QG1 VAL 4 - HA VAL 4 2.28 +/- 0.07 88.225% * 95.1227% (0.81 2.00 29.53) = 99.861% kept O QG2 VAL 4 - HA VAL 4 3.21 +/- 0.01 11.629% * 0.9924% (0.84 0.02 29.53) = 0.137% QG2 VAL 73 - HA VAL 4 6.89 +/- 0.63 0.136% * 1.0080% (0.86 0.02 0.02) = 0.002% QD1 ILE 79 - HA VAL 4 10.73 +/- 0.66 0.009% * 0.9924% (0.84 0.02 0.02) = 0.000% QD1 LEU 57 - HA VAL 4 19.48 +/- 0.50 0.000% * 0.9924% (0.84 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 4 19.84 +/- 0.16 0.000% * 0.8920% (0.76 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.63, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.759, support = 5.01, residual support = 27.7: QB ALA 24 - HA VAL 4 3.39 +/- 0.15 98.183% * 99.7134% (0.76 5.01 27.65) = 99.998% kept QD1 LEU 31 - HA VAL 4 6.64 +/- 0.20 1.805% * 0.1144% (0.22 0.02 0.02) = 0.002% QD1 ILE 48 - HA VAL 4 15.63 +/- 0.86 0.011% * 0.1722% (0.33 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.217, support = 1.39, residual support = 15.2: O QG1 VAL 4 - HB VAL 4 2.13 +/- 0.01 48.540% * 52.0034% (0.42 2.70 29.53) = 51.370% kept O QG2 VAL 4 - HB VAL 4 2.11 +/- 0.02 51.439% * 46.4553% (0.44 2.33 29.53) = 48.630% QG2 VAL 73 - HB VAL 4 8.00 +/- 0.59 0.019% * 0.4034% (0.44 0.02 0.02) = 0.000% QD1 ILE 79 - HB VAL 4 11.61 +/- 0.67 0.002% * 0.3990% (0.44 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 4 20.34 +/- 0.49 0.000% * 0.3990% (0.44 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 20.38 +/- 0.18 0.000% * 0.3400% (0.37 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 264 (0.63, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.393, support = 0.0196, residual support = 27.1: QB ALA 24 - HB VAL 4 5.12 +/- 0.14 92.381% * 61.4026% (0.40 0.02 27.65) = 97.982% kept QD1 LEU 31 - HB VAL 4 7.80 +/- 0.24 7.535% * 15.2430% (0.10 0.02 0.02) = 1.984% QD1 ILE 48 - HB VAL 4 16.69 +/- 0.89 0.084% * 23.3544% (0.15 0.02 0.02) = 0.034% Distance limit 4.48 A violated in 20 structures by 0.64 A, eliminated. Peak unassigned. Peak 265 (4.36, 1.69, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.401, support = 4.3, residual support = 29.5: O T HA VAL 4 - HB VAL 4 2.48 +/- 0.04 99.968% * 98.0714% (0.40 4.30 29.53) = 100.000% kept HB2 SER 67 - HB VAL 4 11.29 +/- 0.44 0.012% * 0.4906% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 4 10.66 +/- 0.29 0.016% * 0.1267% (0.11 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 16.95 +/- 0.28 0.001% * 0.1569% (0.14 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 15.09 +/- 0.26 0.002% * 0.0784% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 17.80 +/- 0.26 0.001% * 0.1908% (0.17 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 20.09 +/- 0.21 0.000% * 0.3885% (0.34 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 20.92 +/- 0.28 0.000% * 0.2878% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 52.60 +/- 7.08 0.000% * 0.2090% (0.18 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.63, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 4 - QG1 VAL 4 Peak unassigned. Peak 267 (1.69, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (0.70, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 269 (4.36, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 270 (0.71, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 4 - QG2 VAL 4 Peak unassigned. Peak 271 (0.64, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 272 (1.69, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 273 (4.36, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 274 (3.88, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 38 - HA VAL 38 Peak unassigned. Peak 275 (2.06, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 276 (1.00, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 277 (0.89, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.804, support = 4.48, residual support = 92.8: O T QG2 VAL 39 - HA VAL 39 2.44 +/- 0.11 98.281% * 96.7625% (0.80 4.48 92.82) = 99.993% kept QG2 ILE 9 - HA VAL 39 5.23 +/- 0.24 1.054% * 0.4214% (0.78 0.02 0.02) = 0.005% QD1 ILE 9 - HA VAL 39 7.08 +/- 0.86 0.223% * 0.3813% (0.71 0.02 0.02) = 0.001% QD2 LEU 37 - HA VAL 39 6.47 +/- 0.49 0.347% * 0.2222% (0.41 0.02 20.27) = 0.001% QG2 ILE 79 - HA VAL 39 8.84 +/- 0.40 0.045% * 0.4525% (0.84 0.02 0.02) = 0.000% QG1 VAL 84 - HA VAL 39 9.92 +/- 0.93 0.026% * 0.4094% (0.76 0.02 0.02) = 0.000% QG2 VAL 84 - HA VAL 39 10.76 +/- 0.50 0.014% * 0.4555% (0.85 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 39 13.63 +/- 0.24 0.003% * 0.2584% (0.48 0.02 0.02) = 0.000% QD2 LEU 61 - HA VAL 39 13.10 +/- 0.93 0.005% * 0.1138% (0.21 0.02 0.02) = 0.000% T QD1 LEU 50 - HA VAL 39 14.93 +/- 0.76 0.002% * 0.1016% (0.19 0.02 0.02) = 0.000% T HG LEU 71 - HA VAL 39 20.26 +/- 0.64 0.000% * 0.4214% (0.78 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.803, support = 4.56, residual support = 92.8: O T QG1 VAL 39 - HA VAL 39 2.42 +/- 0.34 82.496% * 98.5062% (0.80 4.56 92.82) = 99.978% kept T QG2 VAL 38 - HA VAL 39 3.21 +/- 0.08 17.434% * 0.1017% (0.19 0.02 49.42) = 0.022% QD1 LEU 37 - HA VAL 39 8.18 +/- 0.49 0.064% * 0.3961% (0.74 0.02 20.27) = 0.000% QG1 VAL 97 - HA VAL 39 14.16 +/- 2.64 0.004% * 0.4319% (0.80 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 39 14.64 +/- 0.57 0.002% * 0.4319% (0.80 0.02 0.02) = 0.000% HG LEU 57 - HA VAL 39 19.37 +/- 0.91 0.000% * 0.0618% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 24.46 +/- 0.40 0.000% * 0.0705% (0.13 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 283 (1.87, 3.87, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 4.98, residual support = 92.8: O T HB VAL 39 - HA VAL 39 2.91 +/- 0.25 99.556% * 96.6018% (0.62 4.98 92.82) = 99.999% kept HB VAL 82 - HA VAL 39 7.85 +/- 0.57 0.335% * 0.2598% (0.41 0.02 3.52) = 0.001% QB LYS+ 32 - HA VAL 39 10.14 +/- 0.41 0.065% * 0.2598% (0.41 0.02 0.02) = 0.000% QB GLU- 101 - HA VAL 39 16.26 +/- 3.81 0.021% * 0.2598% (0.41 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 39 15.27 +/- 2.49 0.008% * 0.4630% (0.74 0.02 0.02) = 0.000% QB GLU- 89 - HA VAL 39 14.72 +/- 0.83 0.007% * 0.3453% (0.55 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 39 16.49 +/- 0.65 0.004% * 0.5326% (0.85 0.02 0.02) = 0.000% T HG3 PRO 17 - HA VAL 39 16.23 +/- 0.45 0.004% * 0.2808% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 39 21.94 +/- 0.67 0.001% * 0.4630% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 39 23.71 +/- 0.34 0.000% * 0.5338% (0.85 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.468, support = 4.9, residual support = 92.8: O T QG2 VAL 39 - HB VAL 39 2.10 +/- 0.01 99.279% * 97.0299% (0.47 4.90 92.82) = 99.997% kept QG2 ILE 9 - HB VAL 39 5.49 +/- 0.49 0.394% * 0.3866% (0.46 0.02 0.02) = 0.002% QD2 LEU 37 - HB VAL 39 6.15 +/- 0.52 0.186% * 0.2038% (0.24 0.02 20.27) = 0.000% QD1 ILE 9 - HB VAL 39 7.34 +/- 0.65 0.065% * 0.3498% (0.41 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 39 8.24 +/- 0.36 0.029% * 0.4151% (0.49 0.02 0.02) = 0.000% QG1 VAL 84 - HB VAL 39 8.60 +/- 0.84 0.025% * 0.3756% (0.44 0.02 0.02) = 0.000% QG2 VAL 84 - HB VAL 39 9.35 +/- 0.47 0.013% * 0.4179% (0.49 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 39 12.37 +/- 0.28 0.002% * 0.2371% (0.28 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 39 11.42 +/- 0.85 0.004% * 0.1044% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 13.83 +/- 0.60 0.001% * 0.0932% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 18.20 +/- 0.70 0.000% * 0.3866% (0.46 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (0.92, 1.87, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.468, support = 5.15, residual support = 92.8: O T QG1 VAL 39 - HB VAL 39 2.11 +/- 0.02 96.784% * 98.6748% (0.47 5.15 92.82) = 99.997% kept QG2 VAL 38 - HB VAL 39 4.08 +/- 0.53 3.169% * 0.0902% (0.11 0.02 49.42) = 0.003% QD1 LEU 37 - HB VAL 39 7.76 +/- 0.47 0.042% * 0.3514% (0.43 0.02 20.27) = 0.000% QG1 VAL 97 - HB VAL 39 13.46 +/- 2.97 0.003% * 0.3832% (0.47 0.02 0.02) = 0.000% QG1 VAL 73 - HB VAL 39 13.32 +/- 0.45 0.002% * 0.3832% (0.47 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 39 17.84 +/- 0.70 0.000% * 0.0548% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 23.40 +/- 0.29 0.000% * 0.0625% (0.08 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.01, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 3.6, residual support = 59.8: O QG1 VAL 38 - HB VAL 38 2.13 +/- 0.01 99.914% * 97.8334% (0.79 3.60 59.84) = 100.000% kept QG1 VAL 43 - HB VAL 38 9.38 +/- 0.52 0.015% * 0.5116% (0.74 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 38 7.90 +/- 0.40 0.041% * 0.1382% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 97 14.07 +/- 4.31 0.007% * 0.1170% (0.17 0.02 0.02) = 0.000% QG2 THR 62 - HB VAL 38 13.47 +/- 0.65 0.002% * 0.4629% (0.67 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 10.88 +/- 3.09 0.019% * 0.0316% (0.05 0.02 0.02) = 0.000% QG2 THR 62 - HB VAL 97 17.20 +/- 4.25 0.002% * 0.1059% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HB VAL 38 24.88 +/- 4.56 0.000% * 0.5493% (0.80 0.02 0.02) = 0.000% QG1 VAL 38 - HB VAL 97 19.09 +/- 2.91 0.000% * 0.1243% (0.18 0.02 0.02) = 0.000% QG2 THR 106 - HB VAL 97 21.60 +/- 2.86 0.000% * 0.1257% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.799, support = 3.87, residual support = 59.8: O HA VAL 38 - HB VAL 38 2.90 +/- 0.04 94.698% * 96.8738% (0.80 3.87 59.84) = 99.993% kept HA VAL 39 - HB VAL 38 5.15 +/- 0.11 3.073% * 0.1406% (0.22 0.02 49.42) = 0.005% HA LYS+ 33 - HB VAL 38 7.64 +/- 0.32 0.292% * 0.5056% (0.81 0.02 0.02) = 0.002% QB SER 95 - HB VAL 97 6.88 +/- 1.22 1.364% * 0.0258% (0.04 0.02 0.02) = 0.000% HB3 SER 45 - HB VAL 97 10.44 +/- 3.98 0.372% * 0.0748% (0.12 0.02 0.02) = 0.000% HB THR 41 - HB VAL 38 8.75 +/- 0.39 0.130% * 0.1126% (0.18 0.02 0.02) = 0.000% HB3 SER 45 - HB VAL 38 13.57 +/- 0.70 0.009% * 0.3271% (0.52 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 38 14.88 +/- 0.40 0.005% * 0.2660% (0.42 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 38 12.22 +/- 0.38 0.017% * 0.0780% (0.12 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 38 15.89 +/- 0.17 0.004% * 0.3271% (0.52 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 13.74 +/- 3.46 0.024% * 0.0258% (0.04 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 38 19.50 +/- 0.76 0.001% * 0.2660% (0.42 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 20.52 +/- 4.55 0.002% * 0.1157% (0.18 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 18.30 +/- 0.44 0.002% * 0.0886% (0.14 0.02 0.02) = 0.000% HA VAL 38 - HB VAL 97 20.73 +/- 3.49 0.001% * 0.1147% (0.18 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 17.49 +/- 3.26 0.004% * 0.0322% (0.05 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 20.67 +/- 1.83 0.001% * 0.1126% (0.18 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 30.55 +/- 5.56 0.000% * 0.0519% (0.08 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 38 35.27 +/- 5.57 0.000% * 0.2267% (0.36 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 97 28.38 +/- 5.14 0.000% * 0.0609% (0.10 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 29.99 +/- 4.73 0.000% * 0.0748% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 33.98 +/- 5.03 0.000% * 0.0609% (0.10 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 30.92 +/- 4.27 0.000% * 0.0178% (0.03 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 35.42 +/- 3.34 0.000% * 0.0203% (0.03 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.49, support = 4.98, residual support = 92.7: O T HA VAL 39 - HB VAL 39 2.91 +/- 0.25 78.701% * 97.4586% (0.49 4.98 92.82) = 99.898% kept HB THR 41 - HB VAL 39 4.18 +/- 1.27 19.492% * 0.3946% (0.50 0.02 31.73) = 0.100% HA VAL 38 - HB VAL 39 5.75 +/- 0.09 1.402% * 0.0691% (0.09 0.02 49.42) = 0.001% HB3 SER 45 - HB VAL 39 8.60 +/- 0.90 0.164% * 0.2865% (0.36 0.02 0.02) = 0.001% HA LYS+ 33 - HB VAL 39 8.06 +/- 0.74 0.227% * 0.0878% (0.11 0.02 0.02) = 0.000% QB SER 95 - HB VAL 39 16.15 +/- 1.87 0.004% * 0.3946% (0.50 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 39 17.43 +/- 0.41 0.002% * 0.2865% (0.36 0.02 0.02) = 0.000% HD2 PRO 17 - HB VAL 39 16.34 +/- 1.16 0.003% * 0.1481% (0.19 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 15.89 +/- 0.74 0.003% * 0.0691% (0.09 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 39 21.61 +/- 0.92 0.001% * 0.3296% (0.41 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 19.68 +/- 3.08 0.001% * 0.1218% (0.15 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 39 33.57 +/- 5.33 0.000% * 0.3538% (0.44 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 295 (0.89, 0.89, 62.90 ppm): 1 diagonal assignment: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept Peak 296 (1.00, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 38 - QG1 VAL 38 Peak unassigned. Peak 297 (2.06, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 298 (3.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 299 (0.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (3.89, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 3.86, residual support = 59.8: O HA VAL 38 - QG2 VAL 38 2.86 +/- 0.09 65.914% * 97.5325% (0.96 3.87 59.84) = 99.924% kept T HA VAL 39 - QG2 VAL 38 3.21 +/- 0.08 33.541% * 0.1415% (0.27 0.02 49.42) = 0.074% HA LYS+ 33 - QG2 VAL 38 8.09 +/- 0.26 0.132% * 0.5091% (0.97 0.02 0.02) = 0.001% HB THR 41 - QG2 VAL 38 6.95 +/- 0.70 0.364% * 0.1133% (0.21 0.02 0.02) = 0.001% HB3 SER 45 - QG2 VAL 38 11.32 +/- 0.61 0.018% * 0.3293% (0.62 0.02 0.02) = 0.000% HA LEU 68 - QG2 VAL 38 14.19 +/- 0.23 0.004% * 0.3293% (0.62 0.02 0.02) = 0.000% HB3 SER 27 - QG2 VAL 38 14.07 +/- 0.36 0.005% * 0.2678% (0.51 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 VAL 38 11.50 +/- 0.34 0.016% * 0.0785% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 38 17.50 +/- 0.64 0.001% * 0.2678% (0.51 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 14.93 +/- 0.34 0.003% * 0.0892% (0.17 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 38 16.88 +/- 1.49 0.002% * 0.1133% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 38 28.83 +/- 4.30 0.000% * 0.2282% (0.43 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.06, 0.89, 62.90 ppm): 9 chemical-shift based assignments, quality = 0.891, support = 4.0, residual support = 59.8: O HB VAL 38 - QG2 VAL 38 2.14 +/- 0.00 99.257% * 97.9773% (0.89 4.00 59.84) = 99.999% kept QB MET 18 - QG2 VAL 38 4.96 +/- 0.37 0.717% * 0.0929% (0.17 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 VAL 38 9.85 +/- 0.25 0.011% * 0.4899% (0.89 0.02 0.02) = 0.000% HB VAL 43 - QG2 VAL 38 9.95 +/- 0.51 0.010% * 0.2583% (0.47 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 12.14 +/- 0.61 0.003% * 0.2792% (0.51 0.02 0.02) = 0.000% QG MET 96 - QG2 VAL 38 16.38 +/- 2.33 0.001% * 0.1810% (0.33 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 38 18.48 +/- 0.44 0.000% * 0.5020% (0.91 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 17.55 +/- 2.79 0.000% * 0.1476% (0.27 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 43.43 +/- 4.91 0.000% * 0.0718% (0.13 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.01, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.48, residual support = 59.8: O QG1 VAL 38 - QG2 VAL 38 2.09 +/- 0.02 99.853% * 98.2722% (0.95 3.48 59.84) = 100.000% kept QG2 THR 41 - QG2 VAL 38 6.51 +/- 0.56 0.124% * 0.1437% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QG2 VAL 38 8.72 +/- 0.42 0.020% * 0.5319% (0.89 0.02 0.02) = 0.000% QG2 THR 62 - QG2 VAL 38 11.66 +/- 0.64 0.004% * 0.4813% (0.81 0.02 0.02) = 0.000% QG2 THR 106 - QG2 VAL 38 20.28 +/- 3.89 0.000% * 0.5711% (0.96 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 4.53, residual support = 92.8: O T QG2 VAL 39 - QG1 VAL 39 1.95 +/- 0.06 94.357% * 96.7508% (0.86 4.53 92.82) = 99.975% kept QG2 ILE 9 - QG1 VAL 39 3.36 +/- 0.48 4.698% * 0.4220% (0.85 0.02 0.02) = 0.022% QD1 ILE 9 - QG1 VAL 39 4.98 +/- 0.67 0.491% * 0.3975% (0.80 0.02 0.02) = 0.002% QG2 ILE 79 - QG1 VAL 39 5.73 +/- 0.49 0.160% * 0.4073% (0.82 0.02 0.02) = 0.001% T QD2 LEU 37 - QG1 VAL 39 5.60 +/- 0.32 0.187% * 0.2612% (0.53 0.02 20.27) = 0.001% QG1 VAL 84 - QG1 VAL 39 7.10 +/- 0.73 0.049% * 0.4155% (0.84 0.02 0.02) = 0.000% QG2 VAL 84 - QG1 VAL 39 7.95 +/- 0.37 0.022% * 0.4155% (0.84 0.02 0.02) = 0.000% QD1 LEU 68 - QG1 VAL 39 9.69 +/- 0.24 0.006% * 0.2958% (0.59 0.02 0.02) = 0.000% QD2 LEU 61 - QG1 VAL 39 8.84 +/- 0.79 0.013% * 0.0754% (0.15 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 8.79 +/- 0.34 0.012% * 0.0664% (0.13 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 10.57 +/- 0.68 0.004% * 0.1329% (0.27 0.02 0.02) = 0.000% HG LEU 71 - QG1 VAL 39 14.57 +/- 0.51 0.001% * 0.3596% (0.72 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 305 (1.87, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.662, support = 5.15, residual support = 92.8: O T HB VAL 39 - QG1 VAL 39 2.11 +/- 0.02 99.379% * 96.8898% (0.66 5.15 92.82) = 99.999% kept HB VAL 82 - QG1 VAL 39 5.35 +/- 0.56 0.481% * 0.2207% (0.39 0.02 3.52) = 0.001% QB LYS+ 32 - QG1 VAL 39 6.46 +/- 0.31 0.126% * 0.2207% (0.39 0.02 0.02) = 0.000% QB GLU- 60 - QG1 VAL 39 11.64 +/- 0.45 0.004% * 0.4880% (0.86 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 39 13.17 +/- 1.74 0.002% * 0.4415% (0.78 0.02 0.02) = 0.000% QB GLU- 89 - QG1 VAL 39 12.23 +/- 0.60 0.003% * 0.3382% (0.59 0.02 0.02) = 0.000% QB GLU- 101 - QG1 VAL 39 14.51 +/- 2.77 0.003% * 0.2590% (0.46 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 39 13.48 +/- 0.71 0.002% * 0.2396% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG1 VAL 39 15.92 +/- 0.65 0.001% * 0.4112% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 17.71 +/- 0.28 0.000% * 0.4912% (0.86 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.858, support = 4.56, residual support = 92.8: O T HA VAL 39 - QG1 VAL 39 2.42 +/- 0.34 89.768% * 97.2293% (0.86 4.56 92.82) = 99.958% kept HB THR 41 - QG1 VAL 39 4.66 +/- 1.33 8.042% * 0.4301% (0.87 0.02 31.73) = 0.040% HA VAL 38 - QG1 VAL 39 4.76 +/- 0.18 1.854% * 0.0753% (0.15 0.02 49.42) = 0.002% HB3 SER 45 - QG1 VAL 39 8.17 +/- 0.71 0.101% * 0.3123% (0.63 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 39 7.13 +/- 0.42 0.217% * 0.0958% (0.19 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 39 14.07 +/- 1.47 0.003% * 0.4301% (0.87 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 39 13.79 +/- 0.31 0.003% * 0.3123% (0.63 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 39 12.31 +/- 0.71 0.006% * 0.1614% (0.32 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 13.20 +/- 0.29 0.004% * 0.0753% (0.15 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 39 17.44 +/- 0.69 0.001% * 0.3593% (0.72 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 16.95 +/- 2.71 0.002% * 0.1328% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 39 28.31 +/- 4.28 0.000% * 0.3858% (0.78 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 307 (0.84, 0.84, 22.78 ppm): 1 diagonal assignment: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept Peak 308 (0.92, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.53, residual support = 92.8: O T QG1 VAL 39 - QG2 VAL 39 1.95 +/- 0.06 99.138% * 98.6508% (0.98 4.53 92.82) = 99.999% kept QG2 VAL 38 - QG2 VAL 39 4.37 +/- 0.16 0.824% * 0.1234% (0.28 0.02 49.42) = 0.001% T QD1 LEU 37 - QG2 VAL 39 7.94 +/- 0.34 0.024% * 0.3555% (0.80 0.02 20.27) = 0.000% QG1 VAL 97 - QG2 VAL 39 10.22 +/- 2.26 0.012% * 0.4351% (0.98 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 VAL 39 11.98 +/- 0.49 0.002% * 0.4351% (0.98 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 309 (1.87, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 4.9, residual support = 92.8: O T HB VAL 39 - QG2 VAL 39 2.10 +/- 0.01 99.183% * 96.7352% (0.76 4.90 92.82) = 99.998% kept HB VAL 82 - QG2 VAL 39 4.91 +/- 0.52 0.741% * 0.2317% (0.45 0.02 3.52) = 0.002% QB LYS+ 32 - QG2 VAL 39 7.69 +/- 0.40 0.044% * 0.2317% (0.45 0.02 0.02) = 0.000% T QB GLU- 101 - QG2 VAL 39 12.91 +/- 2.82 0.015% * 0.2719% (0.53 0.02 0.02) = 0.000% QB GLU- 98 - QG2 VAL 39 11.29 +/- 1.86 0.007% * 0.4635% (0.90 0.02 0.02) = 0.000% QB GLU- 89 - QG2 VAL 39 11.04 +/- 0.52 0.005% * 0.3550% (0.69 0.02 0.02) = 0.000% T QB GLU- 60 - QG2 VAL 39 12.08 +/- 0.62 0.003% * 0.5122% (0.99 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 14.70 +/- 0.49 0.001% * 0.2516% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 39 17.34 +/- 0.66 0.000% * 0.4317% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 19.90 +/- 0.29 0.000% * 0.5156% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 310 (3.87, 0.84, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.543, support = 1.03, residual support = 17.2: HB THR 41 - QG2 VAL 39 2.40 +/- 1.57 73.255% * 29.5084% (1.00 1.90 31.73) = 54.274% kept O T HA VAL 39 - QG2 VAL 39 2.44 +/- 0.11 26.468% * 68.8059% (0.99 4.48 92.82) = 45.725% HB3 SER 45 - QG2 VAL 39 6.33 +/- 0.66 0.144% * 0.2250% (0.73 0.02 0.02) = 0.001% HA VAL 38 - QG2 VAL 39 6.08 +/- 0.02 0.111% * 0.0543% (0.18 0.02 49.42) = 0.000% HA LYS+ 33 - QG2 VAL 39 8.39 +/- 0.25 0.016% * 0.0690% (0.22 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 39 12.29 +/- 1.48 0.002% * 0.3098% (1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 VAL 39 13.31 +/- 0.66 0.001% * 0.1163% (0.38 0.02 0.02) = 0.000% T HA LEU 68 - QG2 VAL 39 15.79 +/- 0.37 0.000% * 0.2250% (0.73 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 15.59 +/- 2.70 0.001% * 0.0956% (0.31 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 14.47 +/- 0.45 0.001% * 0.0543% (0.18 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 39 19.48 +/- 0.73 0.000% * 0.2588% (0.84 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 VAL 39 27.23 +/- 4.13 0.000% * 0.2778% (0.90 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 2 structures by 0.21 A, kept. Peak 311 (3.69, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 43 - HA VAL 43 Peak unassigned. Peak 312 (2.07, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.87, residual support = 30.9: O HA VAL 43 - HB VAL 43 2.70 +/- 0.18 99.998% * 99.5542% (0.46 3.87 30.92) = 100.000% kept HA2 GLY 59 - HB VAL 43 16.02 +/- 1.09 0.002% * 0.4458% (0.39 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 316 (1.00, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 43 - QG1 VAL 43 Peak unassigned. Peak 317 (2.07, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 318 (3.69, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 319 (0.97, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 43 - QG2 VAL 43 Peak unassigned. Peak 320 (1.00, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 321 (2.07, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 323 (3.70, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.16, residual support = 57.0: O T QG2 VAL 73 - QG1 VAL 73 2.04 +/- 0.06 93.188% * 97.7713% (0.84 4.16 56.98) = 99.965% kept QD1 ILE 79 - QG1 VAL 73 3.44 +/- 0.62 6.774% * 0.4694% (0.83 0.02 0.02) = 0.035% QD1 LEU 57 - QG1 VAL 73 9.19 +/- 0.46 0.012% * 0.4694% (0.83 0.02 0.02) = 0.000% QG2 VAL 4 - QG1 VAL 73 9.17 +/- 0.33 0.012% * 0.4694% (0.83 0.02 0.02) = 0.000% QG1 VAL 4 - QG1 VAL 73 9.36 +/- 0.37 0.011% * 0.4611% (0.82 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 73 11.14 +/- 0.42 0.004% * 0.3595% (0.64 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.85, residual support = 57.0: O HA VAL 73 - QG1 VAL 73 2.30 +/- 0.16 100.000% * 99.8556% (0.84 3.85 56.98) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 17.83 +/- 0.82 0.000% * 0.1444% (0.23 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 327 (3.11, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 73 - HA VAL 73 Peak unassigned. Peak 328 (1.61, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (0.90, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.71, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 3.26, residual support = 57.0: O QG1 VAL 73 - HB VAL 73 2.11 +/- 0.02 99.996% * 97.7427% (0.57 3.26 56.98) = 100.000% kept QG1 VAL 39 - HB VAL 73 13.71 +/- 0.49 0.001% * 0.5988% (0.57 0.02 0.02) = 0.000% QG2 VAL 38 - HB VAL 73 13.70 +/- 0.43 0.001% * 0.5205% (0.49 0.02 0.02) = 0.000% T QD1 LEU 37 - HB VAL 73 14.78 +/- 1.09 0.001% * 0.2445% (0.23 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 73 25.37 +/- 3.57 0.000% * 0.5988% (0.57 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 52.54 +/- 6.44 0.000% * 0.2947% (0.28 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.62, residual support = 57.0: O T QG2 VAL 73 - HB VAL 73 2.13 +/- 0.01 99.643% * 97.4524% (0.68 3.62 56.98) = 99.998% kept QD1 ILE 79 - HB VAL 73 5.78 +/- 0.76 0.327% * 0.5401% (0.68 0.02 0.02) = 0.002% QG2 VAL 4 - HB VAL 73 9.29 +/- 0.42 0.015% * 0.5401% (0.68 0.02 0.02) = 0.000% QG1 VAL 4 - HB VAL 73 9.63 +/- 0.34 0.012% * 0.5353% (0.67 0.02 0.02) = 0.000% QD1 LEU 57 - HB VAL 73 12.81 +/- 0.55 0.002% * 0.5401% (0.68 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 73 15.16 +/- 0.38 0.001% * 0.3922% (0.49 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.31, residual support = 57.0: O HA VAL 73 - HB VAL 73 3.00 +/- 0.04 99.999% * 99.8646% (0.67 3.31 56.98) = 100.000% kept HB2 PHE 16 - HB VAL 73 22.41 +/- 0.82 0.001% * 0.1354% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.16, residual support = 57.0: O T QG1 VAL 73 - QG2 VAL 73 2.04 +/- 0.06 99.984% * 98.3873% (0.93 4.16 56.98) = 100.000% kept QG1 VAL 39 - QG2 VAL 73 10.41 +/- 0.46 0.006% * 0.4734% (0.93 0.02 0.02) = 0.000% QG2 VAL 38 - QG2 VAL 73 10.19 +/- 0.40 0.007% * 0.2833% (0.55 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 11.62 +/- 0.99 0.003% * 0.2436% (0.48 0.02 0.02) = 0.000% QG1 VAL 97 - QG2 VAL 73 20.64 +/- 2.67 0.000% * 0.4734% (0.93 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 43.03 +/- 4.98 0.000% * 0.1391% (0.27 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 3.62, residual support = 57.0: O HB VAL 73 - QG2 VAL 73 2.13 +/- 0.01 99.850% * 96.2023% (0.75 3.62 56.98) = 99.999% kept HB3 LYS+ 58 - QG2 VAL 73 7.48 +/- 0.75 0.066% * 0.6416% (0.90 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 73 7.96 +/- 0.34 0.037% * 0.4852% (0.68 0.02 0.02) = 0.000% HB3 GLN 49 - QG2 VAL 73 9.18 +/- 0.60 0.017% * 0.3662% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 34 - QG2 VAL 73 10.15 +/- 0.87 0.010% * 0.3388% (0.48 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 73 10.41 +/- 0.22 0.007% * 0.3941% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 34 - QG2 VAL 73 10.87 +/- 0.44 0.006% * 0.3941% (0.55 0.02 0.02) = 0.000% HB3 LEU 37 - QG2 VAL 73 14.59 +/- 0.62 0.001% * 0.5814% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 12.97 +/- 0.76 0.002% * 0.2148% (0.30 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 11.85 +/- 0.79 0.004% * 0.1219% (0.17 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 19.68 +/- 1.43 0.000% * 0.1377% (0.19 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 61.38 +/- 5.80 0.000% * 0.1219% (0.17 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.31, residual support = 57.0: O HA VAL 73 - QG2 VAL 73 2.47 +/- 0.20 100.000% *100.0000% (0.88 4.31 56.98) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 13 chemical-shift based assignments, quality = 0.813, support = 2.8, residual support = 21.1: O HB VAL 82 - HA VAL 82 2.47 +/- 0.07 99.803% * 95.9925% (0.81 2.80 21.15) = 100.000% kept QB LYS+ 32 - HA VAL 82 9.83 +/- 0.35 0.026% * 0.6861% (0.81 0.02 0.02) = 0.000% HB2 LEU 35 - HA VAL 82 8.84 +/- 0.31 0.049% * 0.1773% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 82 8.35 +/- 0.09 0.068% * 0.1009% (0.12 0.02 0.02) = 0.000% HG LEU 35 - HA VAL 82 9.41 +/- 0.51 0.034% * 0.1773% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA VAL 82 13.18 +/- 0.54 0.005% * 0.4599% (0.55 0.02 0.02) = 0.000% HB2 LEU 50 - HA VAL 82 13.63 +/- 0.46 0.004% * 0.5433% (0.64 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 82 12.79 +/- 0.39 0.005% * 0.2668% (0.32 0.02 0.02) = 0.000% HG3 PRO 17 - HA VAL 82 15.98 +/- 0.38 0.001% * 0.6725% (0.80 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 14.79 +/- 1.69 0.003% * 0.0962% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 82 18.47 +/- 0.36 0.001% * 0.4599% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA VAL 82 16.77 +/- 0.41 0.001% * 0.1248% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 23.37 +/- 0.39 0.000% * 0.2425% (0.29 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 343 (1.85, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 82 - HB VAL 82 Peak unassigned. Peak 344 (4.30, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.626, support = 4.0, residual support = 35.8: O T HA VAL 84 - HB VAL 84 2.45 +/- 0.24 98.844% * 97.2929% (0.63 4.00 35.78) = 99.999% kept HA THR 85 - HB VAL 84 5.28 +/- 0.18 1.116% * 0.1086% (0.14 0.02 14.52) = 0.001% HA GLU- 89 - HB VAL 84 9.98 +/- 1.40 0.029% * 0.4502% (0.58 0.02 0.02) = 0.000% HA GLU- 98 - HB VAL 84 14.40 +/- 1.68 0.005% * 0.4866% (0.63 0.02 0.02) = 0.000% HB THR 14 - HB VAL 84 13.41 +/- 0.64 0.004% * 0.4706% (0.61 0.02 0.02) = 0.000% HA LEU 37 - HB VAL 84 15.86 +/- 1.10 0.002% * 0.4502% (0.58 0.02 0.02) = 0.000% HA1 GLY 72 - HB VAL 84 22.25 +/- 1.45 0.000% * 0.0965% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 61.78 +/- 8.28 0.000% * 0.4780% (0.62 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 53.82 +/- 7.87 0.000% * 0.1664% (0.21 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 35.8: O T HB VAL 84 - HA VAL 84 2.45 +/- 0.24 99.834% * 98.5388% (0.96 4.00 35.78) = 100.000% kept HG2 MET 46 - HA VAL 84 7.70 +/- 0.82 0.156% * 0.1100% (0.21 0.02 19.27) = 0.000% HB2 GLN 49 - HA VAL 84 11.80 +/- 0.51 0.010% * 0.4896% (0.95 0.02 0.02) = 0.000% HB3 TYR 22 - HA VAL 84 22.23 +/- 0.37 0.000% * 0.4841% (0.94 0.02 0.02) = 0.000% HG2 GLU- 19 - HA VAL 84 22.12 +/- 0.31 0.000% * 0.3775% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.69, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 82 - QG1 VAL 82 Peak unassigned. Peak 351 (1.85, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 352 (4.30, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 353 (0.84, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 84 - QG2 VAL 84 Peak unassigned. Peak 354 (0.85, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 84 - QG1 VAL 84 Peak unassigned. Peak 355 (2.26, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 356 (4.17, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (2.26, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (4.16, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (4.01, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 97 - HA VAL 97 Peak unassigned. Peak 360 (2.03, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: * HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.27) HB VAL 38 - HB VAL 38 (0.02) Peak 362 (0.89, 0.89, 62.58 ppm): 1 diagonal assignment: QG2 VAL 38 - QG2 VAL 38 (0.26) kept Reference assignment not found: QG1 VAL 97 - QG1 VAL 97 Peak 363 (2.03, 0.89, 62.58 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB ILE 9 - QG2 VAL 38 3.96 +/- 0.40 73.273% * 3.5247% (0.08 0.02 0.02) = 49.375% QB MET 18 - QG2 VAL 38 4.96 +/- 0.37 19.020% * 11.3944% (0.26 0.02 0.02) = 41.433% HG3 MET 46 - QG2 VAL 38 6.66 +/- 0.43 3.678% * 6.0082% (0.14 0.02 0.02) = 4.225% HB3 LYS+ 34 - QG2 VAL 38 6.99 +/- 0.34 3.015% * 5.1198% (0.12 0.02 0.02) = 2.951% HB ILE 79 - QG2 VAL 38 8.70 +/- 0.36 0.726% * 11.1936% (0.26 0.02 0.02) = 1.554% HG3 GLN 49 - QG2 VAL 38 12.14 +/- 0.61 0.100% * 8.2924% (0.19 0.02 0.02) = 0.159% QB LYS+ 99 - QG2 VAL 38 14.24 +/- 2.53 0.060% * 11.1936% (0.26 0.02 0.02) = 0.128% HG3 GLU- 60 - QG2 VAL 38 13.75 +/- 0.55 0.048% * 8.2924% (0.19 0.02 0.02) = 0.077% QG MET 96 - QG2 VAL 38 16.38 +/- 2.33 0.023% * 10.2415% (0.24 0.02 0.02) = 0.045% HB VAL 97 - QG2 VAL 38 17.55 +/- 2.79 0.016% * 10.8026% (0.25 0.02 0.02) = 0.033% QG MET 102 - QG2 VAL 38 15.86 +/- 3.26 0.041% * 2.5424% (0.06 0.02 0.02) = 0.020% HB VAL 114 - QG2 VAL 38 43.43 +/- 4.91 0.000% * 11.3944% (0.26 0.02 0.02) = 0.000% Peak unassigned. Peak 364 (4.00, 0.89, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.197, support = 0.0152, residual support = 0.0152: HA1 GLY 53 - QG2 VAL 38 14.04 +/- 0.53 76.254% * 40.3987% (0.26 0.02 0.02) = 75.978% kept HA VAL 97 - QG2 VAL 38 17.66 +/- 2.42 23.633% * 41.1234% (0.26 0.02 0.02) = 23.970% HA VAL 114 - QG2 VAL 38 43.78 +/- 4.82 0.113% * 18.4779% (0.12 0.02 0.02) = 0.051% Distance limit 4.83 A violated in 20 structures by 9.21 A, eliminated. Peak unassigned. Peak 365 (4.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 114 - HA VAL 114 Peak unassigned. Peak 366 (2.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (2.03, 2.03, 33.13 ppm): 2 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.29) Reference assignment not found: HB VAL 114 - HB VAL 114 Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.989, support = 5.43, residual support = 80.1: O HB2 LEU 7 - HA LEU 7 2.99 +/- 0.02 67.111% * 97.1439% (0.99 5.44 80.21) = 99.825% kept O HG LEU 7 - HA LEU 7 3.44 +/- 0.35 31.814% * 0.3533% (0.98 0.02 80.21) = 0.172% QG2 THR 10 - HA LEU 7 6.20 +/- 0.09 0.850% * 0.2098% (0.58 0.02 0.02) = 0.003% HB VAL 73 - HA LEU 7 8.04 +/- 0.33 0.183% * 0.0556% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 11.55 +/- 0.32 0.020% * 0.3604% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 12.58 +/- 0.66 0.012% * 0.1230% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 7 15.43 +/- 0.53 0.004% * 0.1897% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 14.04 +/- 0.38 0.006% * 0.1002% (0.28 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 23.14 +/- 1.31 0.000% * 0.2476% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 7 25.43 +/- 3.00 0.000% * 0.3127% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 64.32 +/- 5.97 0.000% * 0.3410% (0.95 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 68.39 +/- 6.30 0.000% * 0.3011% (0.84 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 72.30 +/- 6.19 0.000% * 0.2618% (0.73 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.36, 5.16, 53.52 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 80.2: O HB3 LEU 7 - HA LEU 7 2.36 +/- 0.11 99.102% * 97.5798% (0.97 4.94 80.21) = 99.997% kept HB2 LYS+ 20 - HA LEU 7 5.70 +/- 0.38 0.569% * 0.3127% (0.76 0.02 17.13) = 0.002% QG2 THR 10 - HA LEU 7 6.20 +/- 0.09 0.308% * 0.3818% (0.93 0.02 0.02) = 0.001% HB3 LEU 35 - HA LEU 7 10.92 +/- 0.29 0.011% * 0.1536% (0.38 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 12.50 +/- 0.91 0.006% * 0.2317% (0.57 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 13.06 +/- 0.58 0.004% * 0.3127% (0.76 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 7 16.92 +/- 0.44 0.001% * 0.4056% (0.99 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 40.16 +/- 5.79 0.000% * 0.4056% (0.99 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 71.34 +/- 5.90 0.000% * 0.1536% (0.38 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 68.38 +/- 6.45 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 371 (0.86, 5.16, 53.52 ppm): 12 chemical-shift based assignments, quality = 0.866, support = 3.76, residual support = 80.1: QD1 LEU 7 - HA LEU 7 3.76 +/- 0.18 58.377% * 96.5143% (0.87 3.77 80.21) = 99.819% kept T QD1 LEU 50 - HA LEU 7 5.73 +/- 1.01 6.425% * 0.5848% (0.99 0.02 0.56) = 0.067% QG2 ILE 79 - HA LEU 7 4.39 +/- 0.56 27.483% * 0.1314% (0.22 0.02 0.35) = 0.064% QD1 ILE 9 - HA LEU 7 6.16 +/- 1.12 5.532% * 0.3579% (0.61 0.02 0.11) = 0.035% QD1 LEU 68 - HA LEU 7 7.24 +/- 0.33 1.187% * 0.5118% (0.87 0.02 0.02) = 0.011% QG2 ILE 9 - HA LEU 7 7.72 +/- 0.13 0.769% * 0.2872% (0.49 0.02 0.11) = 0.004% QD2 LEU 37 - HA LEU 7 13.65 +/- 1.16 0.030% * 0.5447% (0.92 0.02 0.02) = 0.000% QG2 VAL 38 - HA LEU 7 10.13 +/- 0.27 0.153% * 0.1033% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 7 13.51 +/- 0.37 0.027% * 0.2645% (0.45 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 7 16.22 +/- 1.16 0.010% * 0.3104% (0.53 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 7 17.41 +/- 0.65 0.006% * 0.1471% (0.25 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 7 50.26 +/- 5.21 0.000% * 0.2426% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.79, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.08, residual support = 80.2: QD2 LEU 7 - HA LEU 7 2.09 +/- 0.24 99.967% * 99.4081% (0.97 4.08 80.21) = 100.000% kept QD2 LEU 28 - HA LEU 7 9.65 +/- 0.44 0.014% * 0.4660% (0.92 0.02 0.02) = 0.000% QD2 LEU 61 - HA LEU 7 9.03 +/- 0.35 0.018% * 0.1259% (0.25 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.47, support = 4.07, residual support = 80.2: O QD2 LEU 7 - HB3 LEU 7 2.67 +/- 0.29 99.525% * 99.2037% (0.47 4.07 80.21) = 99.998% kept T QD2 LEU 28 - HB3 LEU 7 7.85 +/- 0.41 0.186% * 0.5048% (0.49 0.02 0.02) = 0.001% QD2 LEU 61 - HB3 LEU 7 7.34 +/- 0.31 0.289% * 0.2916% (0.28 0.02 0.02) = 0.001% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 378 (0.87, 1.36, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.48, support = 3.71, residual support = 80.1: O QD1 LEU 7 - HB3 LEU 7 2.93 +/- 0.24 83.921% * 97.2896% (0.48 3.71 80.21) = 99.918% kept T QD1 LEU 50 - HB3 LEU 7 4.82 +/- 0.92 9.079% * 0.5384% (0.49 0.02 0.56) = 0.060% QD1 ILE 9 - HB3 LEU 7 5.46 +/- 1.25 5.098% * 0.2435% (0.22 0.02 0.11) = 0.015% QD1 LEU 68 - HB3 LEU 7 6.10 +/- 0.39 1.107% * 0.3944% (0.36 0.02 0.02) = 0.005% QG2 ILE 9 - HB3 LEU 7 6.63 +/- 0.36 0.658% * 0.1853% (0.17 0.02 0.11) = 0.001% QG2 VAL 38 - HB3 LEU 7 9.17 +/- 0.50 0.093% * 0.1510% (0.14 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 7 12.48 +/- 1.02 0.016% * 0.4349% (0.40 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 7 12.10 +/- 0.46 0.018% * 0.1676% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 14.60 +/- 1.13 0.006% * 0.2039% (0.19 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 15.76 +/- 0.66 0.004% * 0.0838% (0.08 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 49.51 +/- 5.18 0.000% * 0.3075% (0.28 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 379 (0.87, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.494, support = 4.08, residual support = 80.2: O QD1 LEU 7 - HB2 LEU 7 2.08 +/- 0.08 97.006% * 97.8046% (0.49 4.08 80.21) = 99.993% kept QD1 ILE 9 - HB2 LEU 7 4.72 +/- 1.16 2.269% * 0.1816% (0.19 0.02 0.11) = 0.004% T QD1 LEU 50 - HB2 LEU 7 5.88 +/- 0.93 0.268% * 0.4669% (0.48 0.02 0.56) = 0.001% QD1 LEU 68 - HB2 LEU 7 5.54 +/- 0.32 0.294% * 0.3130% (0.32 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 LEU 7 6.31 +/- 0.23 0.132% * 0.1345% (0.14 0.02 0.11) = 0.000% QG2 VAL 38 - HB2 LEU 7 8.42 +/- 0.27 0.023% * 0.1650% (0.17 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 7 11.44 +/- 1.06 0.004% * 0.3513% (0.36 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 7 11.80 +/- 0.37 0.003% * 0.1206% (0.12 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 14.92 +/- 1.05 0.001% * 0.1493% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 49.27 +/- 5.24 0.000% * 0.3130% (0.32 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.36, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.494, support = 5.5, residual support = 80.2: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 99.250% * 98.1141% (0.49 5.50 80.21) = 99.998% kept HB2 LYS+ 20 - HB2 LEU 7 4.18 +/- 0.40 0.700% * 0.1895% (0.26 0.02 17.13) = 0.001% QG2 THR 10 - HB2 LEU 7 6.59 +/- 0.36 0.037% * 0.3396% (0.47 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 7 10.41 +/- 0.66 0.002% * 0.2885% (0.40 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 7 8.37 +/- 0.23 0.008% * 0.0713% (0.10 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 11.06 +/- 0.54 0.002% * 0.1895% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 15.50 +/- 0.34 0.000% * 0.3125% (0.43 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 39.15 +/- 5.91 0.000% * 0.3125% (0.43 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 67.27 +/- 6.51 0.000% * 0.1112% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 70.26 +/- 5.98 0.000% * 0.0713% (0.10 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.493, support = 5.49, residual support = 80.2: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 85.619% * 97.1731% (0.49 5.50 80.21) = 99.940% kept O HG LEU 7 - HB3 LEU 7 2.43 +/- 0.29 14.297% * 0.3497% (0.49 0.02 80.21) = 0.060% QG2 THR 10 - HB3 LEU 7 5.90 +/- 0.10 0.059% * 0.2076% (0.29 0.02 0.02) = 0.000% HB VAL 73 - HB3 LEU 7 7.12 +/- 0.32 0.020% * 0.0551% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 7 10.43 +/- 0.46 0.002% * 0.3567% (0.50 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 11.41 +/- 0.91 0.001% * 0.1217% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 13.51 +/- 0.55 0.000% * 0.1877% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 12.51 +/- 0.66 0.001% * 0.0992% (0.14 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 21.75 +/- 1.34 0.000% * 0.2451% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 7 23.94 +/- 3.07 0.000% * 0.3095% (0.43 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 63.51 +/- 5.97 0.000% * 0.3375% (0.47 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 67.53 +/- 6.28 0.000% * 0.2980% (0.42 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 71.45 +/- 6.24 0.000% * 0.2591% (0.36 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 383 (1.26, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 5.5, residual support = 98.0: O HG LEU 50 - HB3 LEU 50 2.78 +/- 0.14 94.666% * 98.3966% (0.87 5.50 98.01) = 99.988% kept HG13 ILE 79 - HB3 LEU 50 5.18 +/- 0.85 4.118% * 0.2044% (0.50 0.02 0.02) = 0.009% HB3 LEU 61 - HB3 LEU 50 6.14 +/- 0.39 0.912% * 0.2044% (0.50 0.02 7.24) = 0.002% T HG LEU 31 - HB3 LEU 50 8.81 +/- 0.83 0.116% * 0.3539% (0.86 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 50 8.89 +/- 0.25 0.093% * 0.2568% (0.62 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LEU 50 9.12 +/- 0.65 0.089% * 0.0900% (0.22 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 14.23 +/- 0.33 0.005% * 0.0557% (0.14 0.02 0.02) = 0.000% QG LYS+ 99 - HB3 LEU 50 24.11 +/- 3.30 0.000% * 0.2044% (0.50 0.02 0.02) = 0.000% QB ALA 116 - HB3 LEU 50 55.20 +/- 6.84 0.000% * 0.2336% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 384 (0.86, 1.06, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.861, support = 5.49, residual support = 98.0: O QD1 LEU 50 - HB3 LEU 50 2.82 +/- 0.39 97.761% * 97.7781% (0.86 5.49 98.01) = 99.995% kept QD1 LEU 7 - HB3 LEU 50 6.87 +/- 0.86 0.759% * 0.3035% (0.73 0.02 0.56) = 0.002% QD1 LEU 68 - HB3 LEU 50 7.47 +/- 0.38 0.360% * 0.3258% (0.79 0.02 0.02) = 0.001% QG2 ILE 79 - HB3 LEU 50 6.67 +/- 0.31 0.698% * 0.0906% (0.22 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 50 10.35 +/- 1.43 0.078% * 0.2350% (0.57 0.02 0.02) = 0.000% T HG LEU 71 - HB3 LEU 50 8.05 +/- 0.66 0.233% * 0.0561% (0.14 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 50 10.13 +/- 0.43 0.059% * 0.1912% (0.46 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 50 12.69 +/- 0.94 0.015% * 0.2057% (0.50 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 50 13.45 +/- 0.61 0.010% * 0.1769% (0.43 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 50 15.45 +/- 0.75 0.004% * 0.3437% (0.83 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 50 13.62 +/- 0.66 0.010% * 0.1010% (0.24 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 LEU 50 12.94 +/- 0.52 0.013% * 0.0561% (0.14 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 50 50.31 +/- 6.43 0.000% * 0.1364% (0.33 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 5.58, residual support = 98.0: O HG LEU 50 - HB2 LEU 50 2.80 +/- 0.21 83.764% * 98.4923% (0.86 5.58 98.01) = 99.962% kept HG13 ILE 79 - HB2 LEU 50 4.10 +/- 0.91 15.004% * 0.1894% (0.46 0.02 0.02) = 0.034% HB3 LEU 61 - HB2 LEU 50 6.54 +/- 0.56 0.611% * 0.2184% (0.53 0.02 7.24) = 0.002% T HG LEU 31 - HB2 LEU 50 7.61 +/- 0.81 0.285% * 0.3569% (0.87 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 50 8.00 +/- 0.40 0.176% * 0.2550% (0.62 0.02 0.02) = 0.001% HB3 LEU 31 - HB2 LEU 50 8.20 +/- 0.63 0.160% * 0.0802% (0.20 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 50 23.79 +/- 3.29 0.000% * 0.1894% (0.46 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 50 54.97 +/- 6.42 0.000% * 0.2184% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 386 (0.86, 1.84, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.87, support = 5.58, residual support = 98.0: O QD1 LEU 50 - HB2 LEU 50 2.27 +/- 0.29 98.341% * 97.9516% (0.87 5.58 98.01) = 99.996% kept QD1 LEU 7 - HB2 LEU 50 5.68 +/- 0.85 0.664% * 0.3072% (0.76 0.02 0.56) = 0.002% QD1 LEU 68 - HB2 LEU 50 6.65 +/- 0.42 0.230% * 0.3072% (0.76 0.02 0.02) = 0.001% QG2 ILE 79 - HB2 LEU 50 5.52 +/- 0.54 0.680% * 0.0788% (0.20 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 LEU 50 9.14 +/- 1.37 0.035% * 0.2148% (0.53 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 50 9.08 +/- 0.64 0.030% * 0.1724% (0.43 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 50 12.77 +/- 0.91 0.005% * 0.1863% (0.46 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 50 14.54 +/- 0.83 0.002% * 0.3269% (0.81 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 50 12.82 +/- 0.73 0.004% * 0.1588% (0.39 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 11.89 +/- 0.62 0.006% * 0.0620% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 13.77 +/- 0.71 0.003% * 0.0883% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 50.07 +/- 6.04 0.000% * 0.1456% (0.36 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.6, residual support = 98.0: O T HA LEU 50 - HB2 LEU 50 2.33 +/- 0.15 99.972% * 99.7182% (0.86 5.60 98.01) = 100.000% kept T HA ALA 81 - HB2 LEU 50 9.39 +/- 0.49 0.025% * 0.1912% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB2 LEU 50 12.68 +/- 0.57 0.004% * 0.0906% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 5.44, residual support = 80.2: O T HA LEU 7 - HB2 LEU 7 2.99 +/- 0.02 99.952% * 99.7774% (0.50 5.44 80.21) = 100.000% kept HA PHE 51 - HB2 LEU 7 10.73 +/- 0.38 0.048% * 0.2226% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 4.94, residual support = 80.2: O T HA LEU 7 - HB3 LEU 7 2.36 +/- 0.11 99.970% * 99.7994% (0.49 4.94 80.21) = 100.000% kept HA PHE 51 - HB3 LEU 7 9.12 +/- 0.40 0.030% * 0.2006% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.5, residual support = 98.0: O T HA LEU 50 - HB3 LEU 50 2.95 +/- 0.08 99.925% * 99.7131% (0.86 5.50 98.01) = 100.000% kept T HA ALA 81 - HB3 LEU 50 10.01 +/- 0.28 0.066% * 0.1947% (0.46 0.02 0.02) = 0.000% HA TYR 22 - HB3 LEU 50 14.02 +/- 0.41 0.009% * 0.0923% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 13 chemical-shift based assignments, quality = 0.959, support = 5.6, residual support = 98.0: O T HB2 LEU 50 - HA LEU 50 2.33 +/- 0.15 98.645% * 98.0093% (0.96 5.60 98.01) = 99.999% kept HB3 LYS+ 58 - HA LEU 50 5.38 +/- 0.33 0.807% * 0.0720% (0.20 0.02 6.02) = 0.001% HB2 LYS+ 58 - HA LEU 50 6.92 +/- 0.30 0.169% * 0.1361% (0.37 0.02 6.02) = 0.000% QG2 THR 10 - HA LEU 50 6.43 +/- 0.24 0.234% * 0.0550% (0.15 0.02 0.02) = 0.000% HG LEU 35 - HA LEU 50 8.67 +/- 0.66 0.044% * 0.1766% (0.48 0.02 0.02) = 0.000% QB LYS+ 32 - HA LEU 50 9.48 +/- 0.37 0.024% * 0.2772% (0.76 0.02 0.02) = 0.000% HB2 LEU 35 - HA LEU 50 10.03 +/- 0.27 0.017% * 0.1766% (0.48 0.02 0.02) = 0.000% QB GLU- 60 - HA LEU 50 8.75 +/- 0.35 0.040% * 0.0635% (0.17 0.02 0.02) = 0.000% HB VAL 82 - HA LEU 50 12.12 +/- 0.87 0.006% * 0.2772% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LEU 50 12.69 +/- 0.58 0.005% * 0.3253% (0.89 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 50 12.13 +/- 0.16 0.005% * 0.1119% (0.31 0.02 0.02) = 0.000% HG3 PRO 17 - HA LEU 50 16.73 +/- 1.21 0.001% * 0.2634% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 13.46 +/- 0.57 0.003% * 0.0560% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.26, 5.22, 53.19 ppm): 9 chemical-shift based assignments, quality = 0.983, support = 4.97, residual support = 97.9: O HG LEU 50 - HA LEU 50 3.09 +/- 0.34 60.103% * 98.2308% (0.98 4.97 98.01) = 99.847% kept HG13 ILE 79 - HA LEU 50 3.46 +/- 0.76 38.863% * 0.2256% (0.56 0.02 0.02) = 0.148% QG2 THR 10 - HA LEU 50 6.43 +/- 0.24 0.667% * 0.2833% (0.71 0.02 0.02) = 0.003% HB3 LEU 61 - HA LEU 50 7.93 +/- 0.36 0.189% * 0.2256% (0.56 0.02 7.24) = 0.001% T HG LEU 31 - HA LEU 50 8.76 +/- 0.64 0.108% * 0.3906% (0.97 0.02 0.02) = 0.001% HB3 LEU 31 - HA LEU 50 9.52 +/- 0.58 0.062% * 0.0994% (0.25 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 50 13.39 +/- 0.21 0.008% * 0.0615% (0.15 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 50 23.25 +/- 2.83 0.000% * 0.2256% (0.56 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 54.33 +/- 6.23 0.000% * 0.2578% (0.64 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.5, residual support = 98.0: O T HB3 LEU 50 - HA LEU 50 2.95 +/- 0.08 98.406% * 99.3845% (0.96 5.50 98.01) = 99.998% kept QB ALA 81 - HA LEU 50 7.32 +/- 0.13 0.432% * 0.1823% (0.48 0.02 0.02) = 0.001% QD2 LEU 71 - HA LEU 50 8.51 +/- 0.67 0.201% * 0.3615% (0.96 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 50 6.43 +/- 0.24 0.961% * 0.0717% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.87, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.974, support = 4.97, residual support = 98.0: QD1 LEU 50 - HA LEU 50 3.20 +/- 0.53 95.605% * 98.1127% (0.97 4.97 98.01) = 99.985% kept QD1 LEU 7 - HA LEU 50 6.44 +/- 0.69 2.774% * 0.3948% (0.97 0.02 0.56) = 0.012% QD1 LEU 68 - HA LEU 50 8.06 +/- 0.41 0.564% * 0.2767% (0.68 0.02 0.02) = 0.002% QD1 ILE 9 - HA LEU 50 8.69 +/- 1.33 0.466% * 0.1656% (0.41 0.02 0.02) = 0.001% QG2 ILE 9 - HA LEU 50 8.31 +/- 0.32 0.409% * 0.1243% (0.31 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 50 11.42 +/- 0.41 0.066% * 0.1243% (0.31 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 50 12.03 +/- 1.04 0.053% * 0.1374% (0.34 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 50 12.19 +/- 0.52 0.047% * 0.1120% (0.28 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 50 14.70 +/- 0.60 0.015% * 0.3078% (0.76 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 50 49.42 +/- 5.80 0.000% * 0.2443% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 398 (0.79, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 7 - QD2 LEU 7 Peak unassigned. Peak 399 (0.79, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 4.52, residual support = 80.2: O QD2 LEU 7 - HB2 LEU 7 3.08 +/- 0.18 99.213% * 99.3797% (0.50 4.52 80.21) = 99.997% kept T QD2 LEU 28 - HB2 LEU 7 7.82 +/- 0.37 0.420% * 0.4393% (0.50 0.02 0.02) = 0.002% QD2 LEU 61 - HB2 LEU 7 7.98 +/- 0.37 0.367% * 0.1810% (0.20 0.02 0.02) = 0.001% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.71, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 405 (1.45, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 406 (1.49, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 407 (2.01, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 408 (5.53, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.0, residual support = 141.7: T QD2 LEU 31 - HA LEU 31 2.43 +/- 0.56 100.000% *100.0000% (0.82 6.00 141.73) = 100.000% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 5.98, residual support = 141.7: QD1 LEU 31 - HA LEU 31 2.68 +/- 0.29 99.683% * 99.6015% (0.94 5.98 141.73) = 99.999% kept QD1 ILE 48 - HA LEU 31 7.76 +/- 0.64 0.263% * 0.3452% (0.98 0.02 0.02) = 0.001% QB ALA 24 - HA LEU 31 9.78 +/- 0.21 0.053% * 0.0533% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.331, support = 3.22, residual support = 91.3: O T HB3 LEU 31 - HA LEU 31 2.85 +/- 0.17 69.723% * 43.0908% (0.51 5.00 141.73) = 64.388% kept O HG LEU 31 - HA LEU 31 3.37 +/- 0.53 30.086% * 55.2311% (0.75 4.41 141.73) = 35.611% HG13 ILE 79 - HA LEU 31 9.29 +/- 0.41 0.067% * 0.2842% (0.85 0.02 0.02) = 0.000% HB3 LEU 61 - HA LEU 31 9.55 +/- 0.43 0.055% * 0.0911% (0.27 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 31 10.15 +/- 0.43 0.040% * 0.1230% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 31 11.79 +/- 0.29 0.016% * 0.2403% (0.72 0.02 0.02) = 0.000% T HG LEU 50 - HA LEU 31 12.61 +/- 0.90 0.011% * 0.3024% (0.90 0.02 0.02) = 0.000% QG LYS+ 99 - HA LEU 31 21.46 +/- 4.13 0.001% * 0.2842% (0.85 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 23.22 +/- 1.54 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 31 53.16 +/- 6.56 0.000% * 0.3024% (0.90 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 6.31, residual support = 141.7: O T HB2 LEU 31 - HA LEU 31 2.79 +/- 0.13 99.687% * 98.3921% (0.82 6.31 141.73) = 99.999% kept HB VAL 38 - HA LEU 31 8.31 +/- 0.24 0.145% * 0.3120% (0.82 0.02 0.02) = 0.000% HB VAL 43 - HA LEU 31 10.15 +/- 0.56 0.049% * 0.1402% (0.37 0.02 0.02) = 0.000% HB ILE 79 - HA LEU 31 9.01 +/- 0.26 0.092% * 0.0576% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - HA LEU 31 13.83 +/- 0.43 0.007% * 0.2417% (0.63 0.02 0.02) = 0.000% QB MET 18 - HA LEU 31 11.82 +/- 0.35 0.018% * 0.0931% (0.24 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 31 20.98 +/- 0.32 0.001% * 0.3240% (0.85 0.02 0.02) = 0.000% QG MET 96 - HA LEU 31 23.41 +/- 3.57 0.000% * 0.1675% (0.44 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 21.73 +/- 3.92 0.001% * 0.0576% (0.15 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 25.53 +/- 4.34 0.000% * 0.1402% (0.37 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 57.50 +/- 8.03 0.000% * 0.0739% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.98, residual support = 141.7: O T QD2 LEU 31 - HB3 LEU 31 2.65 +/- 0.29 100.000% *100.0000% (0.31 5.98 141.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 417 (0.65, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 5.0, residual support = 141.7: O QD1 LEU 31 - HB3 LEU 31 2.88 +/- 0.47 98.529% * 99.5945% (0.31 5.00 141.73) = 99.994% kept QD1 ILE 48 - HB3 LEU 31 6.74 +/- 0.92 1.471% * 0.4055% (0.32 0.02 0.02) = 0.006% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.0, residual support = 141.7: O T HA LEU 31 - HB3 LEU 31 2.85 +/- 0.17 99.784% * 99.2115% (0.31 5.00 141.73) = 100.000% kept HA1 GLY 64 - HB3 LEU 31 8.06 +/- 0.28 0.214% * 0.1520% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 31 20.36 +/- 0.67 0.001% * 0.0709% (0.06 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 31 27.29 +/- 4.40 0.000% * 0.0901% (0.07 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 31 40.87 +/- 7.66 0.000% * 0.1815% (0.14 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 49.48 +/- 7.66 0.000% * 0.2940% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.31, residual support = 141.7: O T HA LEU 31 - HB2 LEU 31 2.79 +/- 0.13 99.777% * 99.1877% (0.31 6.31 141.73) = 100.000% kept T HA1 GLY 64 - HB2 LEU 31 7.82 +/- 0.29 0.222% * 0.1946% (0.19 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 31 20.98 +/- 0.59 0.001% * 0.1095% (0.11 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 31 27.78 +/- 4.34 0.000% * 0.1319% (0.13 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 41.30 +/- 7.53 0.000% * 0.0800% (0.08 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 31 49.85 +/- 7.58 0.000% * 0.2962% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.29, 2.06, 40.90 ppm): 11 chemical-shift based assignments, quality = 0.32, support = 5.31, residual support = 141.7: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 91.034% * 97.6534% (0.32 5.31 141.73) = 99.993% kept O HG LEU 31 - HB2 LEU 31 2.62 +/- 0.19 8.942% * 0.0644% (0.06 0.02 141.73) = 0.006% HG13 ILE 79 - HB2 LEU 31 8.14 +/- 0.66 0.010% * 0.3070% (0.27 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LEU 31 8.85 +/- 0.71 0.007% * 0.2525% (0.22 0.02 0.02) = 0.000% QG LYS+ 21 - HB2 LEU 31 10.63 +/- 0.52 0.002% * 0.3547% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 11.57 +/- 0.42 0.001% * 0.2864% (0.25 0.02 0.02) = 0.000% T HG LEU 50 - HB2 LEU 31 10.55 +/- 1.02 0.003% * 0.1134% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 11.88 +/- 0.35 0.001% * 0.1134% (0.10 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 22.35 +/- 4.32 0.000% * 0.3070% (0.27 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 22.71 +/- 2.00 0.000% * 0.2669% (0.23 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 31 54.04 +/- 6.70 0.000% * 0.2809% (0.24 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 421 (0.65, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 5.31, residual support = 141.7: O QD1 LEU 31 - HB2 LEU 31 2.30 +/- 0.38 99.650% * 99.6183% (0.31 5.31 141.73) = 99.999% kept QD1 ILE 48 - HB2 LEU 31 7.40 +/- 0.81 0.350% * 0.3817% (0.32 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.31, residual support = 141.7: O T QD2 LEU 31 - HB2 LEU 31 2.96 +/- 0.37 100.000% *100.0000% (0.31 6.31 141.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: HG LEU 50 - HG LEU 50 (0.39) kept Reference assignment not found: HG LEU 31 - HG LEU 31 Peak 424 (0.66, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 0.0134, residual support = 0.0134: QD1 LEU 31 - HG LEU 50 8.86 +/- 0.95 66.767% * 50.4444% (0.41 0.02 0.02) = 67.161% kept QD1 ILE 48 - HG LEU 50 9.98 +/- 0.70 33.233% * 49.5556% (0.41 0.02 0.02) = 32.839% Distance limit 4.93 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.4, support = 0.02, residual support = 0.02: T QD2 LEU 31 - HG LEU 50 8.67 +/- 1.13 100.000% *100.0000% (0.40 0.02 0.02) = 100.000% kept Distance limit 5.10 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 0.0102, residual support = 0.0102: HB2 GLN 56 - HG LEU 50 8.64 +/- 0.76 40.214% * 19.9794% (0.39 0.02 0.02) = 51.149% kept HG3 GLN 49 - HG LEU 50 8.55 +/- 0.42 39.428% * 11.1121% (0.22 0.02 67.35) = 27.892% T HB2 LEU 31 - HG LEU 50 10.55 +/- 1.02 14.716% * 19.4969% (0.38 0.02 0.02) = 18.265% HB VAL 38 - HG LEU 50 16.09 +/- 0.62 0.913% * 19.4969% (0.38 0.02 0.02) = 1.134% QB MET 18 - HG LEU 50 12.76 +/- 0.41 3.598% * 3.6989% (0.07 0.02 0.02) = 0.847% HB VAL 43 - HG LEU 50 15.96 +/- 0.95 1.010% * 10.2806% (0.20 0.02 0.02) = 0.661% QG MET 96 - HG LEU 50 25.28 +/- 3.29 0.084% * 7.2045% (0.14 0.02 0.02) = 0.039% HB VAL 97 - HG LEU 50 28.85 +/- 3.87 0.036% * 5.8724% (0.12 0.02 0.02) = 0.013% HB VAL 114 - HG LEU 50 61.08 +/- 7.53 0.000% * 2.8584% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 3.14 A, eliminated. Peak unassigned. Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.296, support = 0.0144, residual support = 0.0144: T HA LEU 31 - HG LEU 50 12.61 +/- 0.90 58.124% * 29.0138% (0.41 0.02 0.02) = 72.183% kept HA1 GLY 64 - HG LEU 50 13.68 +/- 0.97 35.881% * 16.5730% (0.23 0.02 0.02) = 25.453% HD2 PRO 17 - HG LEU 50 19.08 +/- 0.88 5.482% * 9.0350% (0.13 0.02 0.02) = 2.120% QB SER 103 - HG LEU 50 30.87 +/- 3.65 0.425% * 10.9864% (0.16 0.02 0.02) = 0.200% HA2 GLY 108 - HG LEU 50 44.09 +/- 6.97 0.070% * 8.1390% (0.12 0.02 0.02) = 0.024% QB SER 113 - HG LEU 50 52.09 +/- 7.32 0.018% * 26.2528% (0.37 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 20 structures by 7.11 A, eliminated. Peak unassigned. Peak 428 (0.66, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 31 - QD1 LEU 31 Peak unassigned. Peak 429 (0.33, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.26, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (2.06, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 432 (3.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 141.7: O QD1 LEU 31 - QD2 LEU 31 2.03 +/- 0.05 99.478% * 99.5710% (0.92 5.98 141.73) = 99.998% kept QD1 ILE 48 - QD2 LEU 31 5.93 +/- 0.91 0.492% * 0.3576% (0.99 0.02 0.02) = 0.002% QB ALA 24 - QD2 LEU 31 7.91 +/- 0.33 0.030% * 0.0714% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 435 (1.26, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.41, residual support = 141.7: O HG LEU 31 - QD2 LEU 31 2.11 +/- 0.01 77.306% * 98.1257% (0.99 4.41 141.73) = 99.969% kept O T HB3 LEU 31 - QD2 LEU 31 2.65 +/- 0.29 22.269% * 0.0999% (0.22 0.02 141.73) = 0.029% HG13 ILE 79 - QD2 LEU 31 5.64 +/- 0.60 0.299% * 0.2361% (0.53 0.02 0.02) = 0.001% HB3 LEU 61 - QD2 LEU 31 7.51 +/- 0.91 0.059% * 0.2722% (0.61 0.02 0.02) = 0.000% T HG LEU 50 - QD2 LEU 31 8.67 +/- 1.13 0.034% * 0.4399% (0.98 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 31 7.78 +/- 0.22 0.032% * 0.3179% (0.71 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 31 17.81 +/- 3.01 0.000% * 0.2361% (0.53 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 44.17 +/- 4.99 0.000% * 0.2722% (0.61 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.31, residual support = 141.7: O T HB2 LEU 31 - QD2 LEU 31 2.96 +/- 0.37 97.853% * 98.7957% (0.95 6.31 141.73) = 99.994% kept HB VAL 38 - QD2 LEU 31 6.33 +/- 0.59 1.572% * 0.3133% (0.95 0.02 0.02) = 0.005% HB VAL 43 - QD2 LEU 31 8.86 +/- 0.55 0.166% * 0.1742% (0.53 0.02 0.02) = 0.000% QB MET 18 - QD2 LEU 31 7.98 +/- 0.32 0.334% * 0.0511% (0.15 0.02 0.02) = 0.000% HG3 GLN 49 - QD2 LEU 31 10.10 +/- 0.75 0.067% * 0.1612% (0.49 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 31 15.47 +/- 0.79 0.005% * 0.3196% (0.97 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 31 19.25 +/- 2.76 0.002% * 0.1022% (0.31 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 31 21.14 +/- 3.38 0.001% * 0.0826% (0.25 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.0, residual support = 141.7: T HA LEU 31 - QD2 LEU 31 2.43 +/- 0.56 99.861% * 99.1465% (0.98 6.00 141.73) = 100.000% kept HA1 GLY 64 - QD2 LEU 31 9.00 +/- 0.44 0.134% * 0.2045% (0.61 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 31 14.78 +/- 0.39 0.004% * 0.1150% (0.34 0.02 0.02) = 0.000% QB SER 103 - QD2 LEU 31 22.12 +/- 3.00 0.001% * 0.1386% (0.41 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 33.24 +/- 5.35 0.000% * 0.0841% (0.25 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 40.57 +/- 5.63 0.000% * 0.3113% (0.92 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) Peak 439 (0.60, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.682, support = 6.0, residual support = 209.3: QD1 LEU 35 - HA LEU 35 3.14 +/- 0.74 92.815% * 98.9769% (0.68 6.00 209.38) = 99.981% kept QD2 LEU 68 - HA LEU 71 5.38 +/- 0.36 6.546% * 0.2531% (0.52 0.02 44.21) = 0.018% QD2 LEU 68 - HA LEU 35 9.25 +/- 0.24 0.230% * 0.2862% (0.59 0.02 0.02) = 0.001% QB ALA 24 - HA LEU 71 8.92 +/- 0.27 0.303% * 0.0901% (0.19 0.02 0.02) = 0.000% QD1 LEU 35 - HA LEU 71 11.32 +/- 0.55 0.084% * 0.2918% (0.60 0.02 0.02) = 0.000% QB ALA 24 - HA LEU 35 13.68 +/- 0.30 0.022% * 0.1018% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.546, support = 6.2, residual support = 209.4: T QD2 LEU 35 - HA LEU 35 2.10 +/- 0.31 97.329% * 97.5800% (0.55 6.20 209.38) = 99.996% kept QG2 ILE 48 - HA LEU 35 5.55 +/- 1.17 0.617% * 0.2854% (0.50 0.02 0.02) = 0.002% QD1 LEU 61 - HA LEU 71 5.24 +/- 1.44 1.646% * 0.0867% (0.15 0.02 0.02) = 0.002% QD1 ILE 79 - HA LEU 35 6.45 +/- 0.52 0.217% * 0.1475% (0.26 0.02 0.02) = 0.000% QG2 VAL 73 - HA LEU 71 7.05 +/- 0.12 0.092% * 0.1186% (0.21 0.02 4.48) = 0.000% QD1 ILE 79 - HA LEU 71 8.32 +/- 0.39 0.034% * 0.1305% (0.23 0.02 0.02) = 0.000% QG2 ILE 48 - HA LEU 71 10.20 +/- 0.75 0.010% * 0.2525% (0.44 0.02 0.02) = 0.000% QD1 LEU 61 - HA LEU 35 9.62 +/- 1.53 0.026% * 0.0980% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HA LEU 35 9.73 +/- 0.50 0.015% * 0.1341% (0.23 0.02 0.02) = 0.000% T QD2 LEU 35 - HA LEU 71 12.99 +/- 0.36 0.002% * 0.2784% (0.48 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 71 11.85 +/- 0.64 0.004% * 0.1305% (0.23 0.02 0.02) = 0.000% QG1 VAL 4 - HA LEU 35 14.03 +/- 0.48 0.002% * 0.1762% (0.31 0.02 0.02) = 0.000% QG1 VAL 4 - HA LEU 71 14.09 +/- 0.26 0.001% * 0.1559% (0.27 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.99 +/- 0.22 0.001% * 0.1305% (0.23 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 35 14.61 +/- 0.68 0.001% * 0.1475% (0.26 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 35 14.86 +/- 0.39 0.001% * 0.1475% (0.26 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.734, support = 6.63, residual support = 209.2: O T QD2 LEU 35 - HB3 LEU 35 2.43 +/- 0.20 80.346% * 99.2592% (0.73 6.64 209.38) = 99.932% kept QG2 ILE 48 - HB3 LEU 35 3.50 +/- 1.19 18.643% * 0.2862% (0.70 0.02 0.02) = 0.067% QD1 ILE 79 - HB3 LEU 35 5.35 +/- 0.60 0.828% * 0.0614% (0.15 0.02 0.02) = 0.001% QD1 LEU 61 - HB3 LEU 35 8.06 +/- 1.58 0.148% * 0.1390% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 35 9.42 +/- 0.46 0.027% * 0.0543% (0.13 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 LEU 35 12.68 +/- 0.68 0.005% * 0.0614% (0.15 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 LEU 35 15.13 +/- 0.38 0.002% * 0.0773% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 15.80 +/- 0.28 0.001% * 0.0614% (0.15 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.60, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 6.31, residual support = 209.4: O QD1 LEU 35 - HB3 LEU 35 2.58 +/- 0.47 99.872% * 99.6256% (0.75 6.31 209.38) = 100.000% kept QD2 LEU 68 - HB3 LEU 35 8.69 +/- 0.32 0.122% * 0.2549% (0.61 0.02 0.02) = 0.000% QB ALA 24 - HB3 LEU 35 13.97 +/- 0.24 0.007% * 0.1195% (0.29 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.82, 1.35, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 6.69, residual support = 209.3: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 93.870% * 98.7137% (0.76 6.70 209.38) = 99.981% kept O T HG LEU 35 - HB3 LEU 35 2.85 +/- 0.22 5.788% * 0.2949% (0.76 0.02 209.38) = 0.018% HB3 MET 46 - HB3 LEU 35 5.43 +/- 0.15 0.108% * 0.2728% (0.70 0.02 0.02) = 0.000% QB LYS+ 32 - HB3 LEU 35 4.94 +/- 0.23 0.196% * 0.0518% (0.13 0.02 35.32) = 0.000% T HG2 LYS+ 32 - HB3 LEU 35 7.23 +/- 0.38 0.020% * 0.2366% (0.61 0.02 35.32) = 0.000% HB2 LEU 50 - HB3 LEU 35 10.03 +/- 0.69 0.003% * 0.2030% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 35 8.41 +/- 0.20 0.008% * 0.0522% (0.13 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 35 8.81 +/- 0.54 0.006% * 0.0518% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 35 14.54 +/- 0.54 0.000% * 0.0777% (0.20 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 17.08 +/- 0.44 0.000% * 0.0456% (0.12 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.35, 1.82, 42.52 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 6.7, residual support = 209.4: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 99.931% * 97.1857% (0.72 6.70 209.38) = 100.000% kept HB2 LYS+ 20 - HB2 LEU 35 8.05 +/- 0.34 0.011% * 0.3962% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 35 7.02 +/- 0.62 0.028% * 0.1234% (0.31 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 35 8.80 +/- 0.64 0.007% * 0.2746% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 35 9.27 +/- 0.25 0.005% * 0.3667% (0.91 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 35 9.52 +/- 0.50 0.004% * 0.3962% (0.99 0.02 0.02) = 0.000% HG LEU 28 - HB2 LEU 35 8.10 +/- 0.76 0.012% * 0.0997% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 35 11.29 +/- 0.31 0.001% * 0.3585% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 35 15.08 +/- 0.89 0.000% * 0.1500% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 35 35.95 +/- 6.29 0.000% * 0.3585% (0.89 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 66.48 +/- 6.49 0.000% * 0.2903% (0.72 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.959, support = 6.42, residual support = 208.8: O T QD2 LEU 35 - HB2 LEU 35 3.18 +/- 0.03 48.686% * 99.2363% (0.96 6.43 209.38) = 99.709% kept QG2 ILE 48 - HB2 LEU 35 3.49 +/- 1.07 46.596% * 0.2950% (0.92 0.02 0.02) = 0.284% QD1 ILE 79 - HB2 LEU 35 5.06 +/- 0.67 3.967% * 0.0632% (0.20 0.02 0.02) = 0.005% QD1 LEU 61 - HB2 LEU 35 7.52 +/- 1.50 0.615% * 0.1433% (0.45 0.02 0.02) = 0.002% QG2 VAL 73 - HB2 LEU 35 8.75 +/- 0.48 0.117% * 0.0560% (0.17 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 LEU 35 13.16 +/- 0.62 0.010% * 0.0632% (0.20 0.02 0.02) = 0.000% QG1 VAL 4 - HB2 LEU 35 14.19 +/- 0.45 0.006% * 0.0797% (0.25 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 35 15.01 +/- 0.36 0.004% * 0.0632% (0.20 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 448 (0.60, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 6.17, residual support = 209.4: O QD1 LEU 35 - HB2 LEU 35 2.48 +/- 0.12 99.858% * 99.6171% (0.99 6.17 209.38) = 100.000% kept QD2 LEU 68 - HB2 LEU 35 7.50 +/- 0.29 0.137% * 0.2607% (0.80 0.02 0.02) = 0.000% QB ALA 24 - HB2 LEU 35 12.97 +/- 0.29 0.005% * 0.1222% (0.37 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 6.31, residual support = 209.4: O T HA LEU 35 - HB3 LEU 35 2.70 +/- 0.07 99.966% * 98.9056% (0.76 6.31 209.38) = 100.000% kept HB THR 62 - HB3 LEU 35 11.89 +/- 0.78 0.015% * 0.3023% (0.73 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LEU 35 12.86 +/- 0.42 0.009% * 0.0781% (0.19 0.02 0.02) = 0.000% T HA LEU 71 - HB3 LEU 35 15.25 +/- 0.39 0.003% * 0.1900% (0.46 0.02 0.02) = 0.000% HA MET 26 - HB3 LEU 35 13.46 +/- 0.27 0.007% * 0.0781% (0.19 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 21.34 +/- 1.45 0.000% * 0.0781% (0.19 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 LEU 35 39.11 +/- 5.94 0.000% * 0.1525% (0.37 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 45.23 +/- 6.20 0.000% * 0.2152% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 6.21, residual support = 209.4: O T HA LEU 35 - HB2 LEU 35 2.96 +/- 0.03 99.898% * 98.8881% (1.00 6.21 209.38) = 100.000% kept HB THR 62 - HB2 LEU 35 11.40 +/- 0.78 0.034% * 0.3072% (0.96 0.02 0.02) = 0.000% HB2 SER 27 - HB2 LEU 35 11.19 +/- 0.42 0.035% * 0.0794% (0.25 0.02 0.02) = 0.000% HA MET 26 - HB2 LEU 35 11.81 +/- 0.32 0.025% * 0.0794% (0.25 0.02 0.02) = 0.000% T HA LEU 71 - HB2 LEU 35 14.22 +/- 0.39 0.008% * 0.1930% (0.60 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 22.35 +/- 1.61 0.001% * 0.0794% (0.25 0.02 0.02) = 0.000% HA LYS+ 109 - HB2 LEU 35 39.90 +/- 6.41 0.000% * 0.1549% (0.48 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 46.03 +/- 6.71 0.000% * 0.2186% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.687, support = 5.95, residual support = 209.3: O T QD2 LEU 35 - HG LEU 35 2.10 +/- 0.02 89.298% * 98.6616% (0.69 5.95 209.38) = 99.973% kept QG2 ILE 48 - HG LEU 35 3.93 +/- 1.28 5.726% * 0.3034% (0.63 0.02 0.02) = 0.020% QD1 ILE 79 - HG LEU 35 3.93 +/- 0.73 4.259% * 0.1354% (0.28 0.02 0.02) = 0.007% QD1 LEU 61 - HG LEU 35 7.17 +/- 1.64 0.159% * 0.1104% (0.23 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 LYS+ 32 5.46 +/- 0.49 0.336% * 0.0491% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 35 7.35 +/- 0.51 0.053% * 0.1226% (0.25 0.02 0.02) = 0.000% T QD2 LEU 35 - HG2 LYS+ 32 7.79 +/- 0.46 0.038% * 0.0536% (0.11 0.02 35.32) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 7.45 +/- 1.11 0.066% * 0.0179% (0.04 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 LYS+ 32 7.50 +/- 0.66 0.049% * 0.0219% (0.05 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 35 12.97 +/- 0.44 0.002% * 0.1632% (0.34 0.02 0.02) = 0.000% QD1 LEU 57 - HG LEU 35 12.76 +/- 0.71 0.002% * 0.1354% (0.28 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 35 13.58 +/- 0.32 0.001% * 0.1354% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 10.01 +/- 0.65 0.008% * 0.0198% (0.04 0.02 0.02) = 0.000% QG1 VAL 4 - HG2 LYS+ 32 14.92 +/- 0.58 0.001% * 0.0264% (0.05 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 14.66 +/- 0.62 0.001% * 0.0219% (0.05 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 16.18 +/- 0.47 0.000% * 0.0219% (0.05 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.60, 1.82, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.823, support = 5.58, residual support = 209.4: O QD1 LEU 35 - HG LEU 35 2.11 +/- 0.01 99.657% * 99.4552% (0.82 5.58 209.38) = 100.000% kept QD2 LEU 68 - HG LEU 35 7.01 +/- 0.41 0.079% * 0.3093% (0.71 0.02 0.02) = 0.000% QD2 LEU 68 - HG2 LYS+ 32 6.41 +/- 0.56 0.145% * 0.0500% (0.12 0.02 0.98) = 0.000% QD1 LEU 35 - HG2 LYS+ 32 6.54 +/- 0.22 0.114% * 0.0577% (0.13 0.02 35.32) = 0.000% QB ALA 24 - HG LEU 35 11.77 +/- 0.28 0.003% * 0.1100% (0.25 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 12.99 +/- 0.54 0.002% * 0.0178% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.34, 1.82, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.778, support = 6.36, residual support = 209.4: O HB3 LEU 35 - HG LEU 35 2.85 +/- 0.22 93.935% * 97.4427% (0.78 6.36 209.38) = 99.988% kept HG2 LYS+ 20 - HG LEU 35 5.62 +/- 0.76 2.920% * 0.1835% (0.47 0.02 0.02) = 0.006% HB2 LYS+ 20 - HG LEU 35 6.19 +/- 0.39 1.111% * 0.3066% (0.78 0.02 0.02) = 0.004% HB3 LEU 7 - HG LEU 35 6.72 +/- 0.64 0.627% * 0.1333% (0.34 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 35 7.94 +/- 0.49 0.206% * 0.2931% (0.74 0.02 0.02) = 0.001% HB3 LEU 28 - HG2 LYS+ 32 6.72 +/- 0.64 0.633% * 0.0496% (0.13 0.02 5.97) = 0.000% HB3 LEU 28 - HG LEU 35 9.54 +/- 0.65 0.076% * 0.3066% (0.78 0.02 0.02) = 0.000% HB3 LEU 35 - HG2 LYS+ 32 7.23 +/- 0.38 0.396% * 0.0496% (0.13 0.02 35.32) = 0.000% HG3 ARG+ 47 - HG LEU 35 12.01 +/- 0.75 0.017% * 0.2097% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG LEU 35 13.76 +/- 1.02 0.008% * 0.2097% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 11.87 +/- 0.83 0.020% * 0.0297% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 12.85 +/- 0.32 0.012% * 0.0496% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 12.68 +/- 0.57 0.013% * 0.0339% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 13.56 +/- 0.32 0.009% * 0.0474% (0.12 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 12.54 +/- 0.65 0.014% * 0.0215% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 16.70 +/- 1.16 0.003% * 0.0339% (0.09 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 35 36.58 +/- 5.97 0.000% * 0.2097% (0.53 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 37.40 +/- 8.53 0.000% * 0.0339% (0.09 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 67.37 +/- 6.19 0.000% * 0.3066% (0.78 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 67.53 +/- 8.33 0.000% * 0.0496% (0.13 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.794, support = 5.71, residual support = 209.4: O T HA LEU 35 - HG LEU 35 3.23 +/- 0.33 97.344% * 98.5313% (0.79 5.71 209.38) = 99.999% kept HA LEU 35 - HG2 LYS+ 32 8.23 +/- 0.44 0.451% * 0.0558% (0.13 0.02 35.32) = 0.000% HB THR 62 - HG2 LYS+ 32 8.76 +/- 0.71 0.313% * 0.0501% (0.12 0.02 0.02) = 0.000% HB2 SER 27 - HG2 LYS+ 32 6.85 +/- 0.78 1.529% * 0.0089% (0.02 0.02 0.02) = 0.000% HB THR 62 - HG LEU 35 12.49 +/- 0.91 0.042% * 0.3100% (0.71 0.02 0.02) = 0.000% HA MET 26 - HG LEU 35 11.40 +/- 0.49 0.055% * 0.1341% (0.31 0.02 0.02) = 0.000% T HA LEU 71 - HG LEU 35 13.62 +/- 0.50 0.022% * 0.2731% (0.63 0.02 0.02) = 0.000% HA MET 26 - HG2 LYS+ 32 9.82 +/- 0.59 0.152% * 0.0217% (0.05 0.02 0.02) = 0.000% HB2 SER 27 - HG LEU 35 11.61 +/- 0.56 0.053% * 0.0551% (0.13 0.02 0.02) = 0.000% HA LEU 71 - HG2 LYS+ 32 12.56 +/- 0.77 0.036% * 0.0442% (0.10 0.02 0.02) = 0.000% HA GLU- 94 - HG LEU 35 23.60 +/- 1.51 0.001% * 0.1341% (0.31 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 23.21 +/- 2.15 0.001% * 0.0217% (0.05 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 40.63 +/- 6.13 0.000% * 0.1219% (0.28 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 41.55 +/- 8.82 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% HA THR 111 - HG LEU 35 46.79 +/- 6.42 0.000% * 0.1880% (0.43 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 47.56 +/- 9.16 0.000% * 0.0304% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 459 (0.60, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 35 - QD1 LEU 35 Peak unassigned. Peak 460 (0.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 461 (1.82, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 462 (1.34, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 463 (4.27, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 464 (0.74, 0.74, 22.78 ppm): 1 diagonal assignment: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept Peak 465 (0.60, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.2, residual support = 209.4: O QD1 LEU 35 - QD2 LEU 35 2.04 +/- 0.05 99.946% * 99.6187% (0.99 6.20 209.38) = 100.000% kept QD2 LEU 68 - QD2 LEU 35 7.38 +/- 0.38 0.049% * 0.2596% (0.80 0.02 0.02) = 0.000% QB ALA 24 - QD2 LEU 35 10.77 +/- 0.42 0.005% * 0.1217% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 466 (1.35, 0.74, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 6.63, residual support = 209.3: O HB3 LEU 35 - QD2 LEU 35 2.43 +/- 0.20 79.244% * 97.3014% (0.76 6.64 209.38) = 99.950% kept HG2 LYS+ 20 - QD2 LEU 35 3.55 +/- 0.63 15.713% * 0.1309% (0.34 0.02 0.02) = 0.027% HB2 LYS+ 20 - QD2 LEU 35 4.15 +/- 0.26 3.822% * 0.3829% (1.00 0.02 0.02) = 0.019% QG2 THR 10 - QD2 LEU 35 5.55 +/- 0.43 0.567% * 0.3514% (0.92 0.02 0.02) = 0.003% HB3 LEU 7 - QD2 LEU 35 5.63 +/- 0.45 0.576% * 0.2483% (0.65 0.02 0.02) = 0.002% HB3 LEU 28 - QD2 LEU 35 9.88 +/- 0.55 0.020% * 0.3829% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 35 10.23 +/- 0.69 0.014% * 0.3329% (0.87 0.02 0.02) = 0.000% HG LEU 28 - QD2 LEU 35 8.75 +/- 0.44 0.039% * 0.0854% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD2 LEU 35 12.06 +/- 0.82 0.006% * 0.1578% (0.41 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 35 29.78 +/- 4.49 0.000% * 0.3329% (0.87 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 35 55.42 +/- 4.73 0.000% * 0.2933% (0.76 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 467 (1.82, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.95, residual support = 209.3: O T HG LEU 35 - QD2 LEU 35 2.10 +/- 0.02 91.890% * 98.7780% (0.98 5.95 209.38) = 99.971% kept O T HB2 LEU 35 - QD2 LEU 35 3.18 +/- 0.03 7.646% * 0.3320% (0.98 0.02 209.38) = 0.028% HB3 MET 46 - QD2 LEU 35 6.76 +/- 0.45 0.090% * 0.3358% (0.99 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 35 5.55 +/- 0.43 0.296% * 0.0620% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 32 - QD2 LEU 35 7.79 +/- 0.46 0.039% * 0.2191% (0.65 0.02 35.32) = 0.000% HB2 LEU 50 - QD2 LEU 35 7.94 +/- 0.70 0.036% * 0.1782% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 35 11.91 +/- 0.47 0.003% * 0.0948% (0.28 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.26, 0.74, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 6.2, residual support = 209.4: T HA LEU 35 - QD2 LEU 35 2.10 +/- 0.31 99.986% * 98.7695% (0.90 6.20 209.38) = 100.000% kept HB THR 62 - QD2 LEU 35 11.81 +/- 0.68 0.005% * 0.2715% (0.76 0.02 0.02) = 0.000% HA MET 26 - QD2 LEU 35 11.12 +/- 0.56 0.005% * 0.1729% (0.49 0.02 0.02) = 0.000% T HA LEU 71 - QD2 LEU 35 12.99 +/- 0.36 0.003% * 0.3082% (0.87 0.02 0.02) = 0.000% HA GLU- 94 - QD2 LEU 35 19.45 +/- 1.22 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 35 19.35 +/- 2.57 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 33.05 +/- 4.64 0.000% * 0.0886% (0.25 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 38.19 +/- 4.84 0.000% * 0.1461% (0.41 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 4.17, 57.08 ppm): 2 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) Peak 471 (0.86, 4.17, 57.08 ppm): 24 chemical-shift based assignments, quality = 0.832, support = 6.61, residual support = 222.7: T QD2 LEU 37 - HA LEU 37 2.72 +/- 0.65 97.986% * 95.4777% (0.83 6.61 222.70) = 99.996% kept QG2 VAL 39 - HA LEU 37 6.34 +/- 0.20 1.165% * 0.1873% (0.54 0.02 20.27) = 0.002% QG1 VAL 84 - HA GLU- 89 9.01 +/- 1.01 0.188% * 0.2431% (0.70 0.02 0.02) = 0.000% QG2 ILE 9 - HA LEU 37 8.41 +/- 0.35 0.192% * 0.1988% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - HA LEU 37 9.00 +/- 0.79 0.136% * 0.2318% (0.67 0.02 0.02) = 0.000% QG2 VAL 84 - HA GLU- 89 9.08 +/- 1.10 0.182% * 0.1376% (0.40 0.02 0.02) = 0.000% QD1 LEU 68 - HA LEU 37 12.50 +/- 0.22 0.018% * 0.2837% (0.82 0.02 0.02) = 0.000% QG2 VAL 39 - HA GLU- 89 12.12 +/- 0.51 0.021% * 0.2166% (0.62 0.02 0.02) = 0.000% QG2 ILE 79 - HA LEU 37 10.82 +/- 0.29 0.042% * 0.1086% (0.31 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 37 12.62 +/- 0.70 0.017% * 0.2102% (0.61 0.02 0.02) = 0.000% QD1 LEU 7 - HA LEU 37 12.64 +/- 0.35 0.017% * 0.1988% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 37 13.21 +/- 0.51 0.014% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 ILE 9 - HA GLU- 89 14.74 +/- 0.44 0.007% * 0.2299% (0.66 0.02 0.02) = 0.000% QD1 LEU 50 - HA LEU 37 16.05 +/- 0.64 0.004% * 0.2596% (0.75 0.02 0.02) = 0.000% QD1 ILE 9 - HA GLU- 89 17.42 +/- 0.48 0.002% * 0.2680% (0.77 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 89 16.60 +/- 0.52 0.003% * 0.1256% (0.36 0.02 0.02) = 0.000% T QD2 LEU 37 - HA GLU- 89 19.69 +/- 0.57 0.001% * 0.3340% (0.96 0.02 0.02) = 0.000% QD1 LEU 50 - HA GLU- 89 20.29 +/- 0.98 0.001% * 0.3002% (0.87 0.02 0.02) = 0.000% QD1 LEU 7 - HA GLU- 89 21.35 +/- 0.60 0.001% * 0.2299% (0.66 0.02 0.02) = 0.000% QD1 LEU 68 - HA GLU- 89 23.00 +/- 0.67 0.000% * 0.3281% (0.95 0.02 0.02) = 0.000% HG LEU 71 - HA LEU 37 19.01 +/- 0.45 0.001% * 0.0722% (0.21 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 28.76 +/- 1.14 0.000% * 0.0835% (0.24 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 40.48 +/- 7.31 0.000% * 0.0835% (0.24 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 43.14 +/- 5.80 0.000% * 0.0722% (0.21 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 473 (0.93, 4.17, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.827, support = 6.38, residual support = 222.6: T QD1 LEU 37 - HA LEU 37 3.77 +/- 0.42 89.003% * 97.8569% (0.83 6.38 222.70) = 99.976% kept QG1 VAL 39 - HA LEU 37 5.75 +/- 0.53 10.697% * 0.1877% (0.51 0.02 20.27) = 0.023% QG1 VAL 97 - HA GLU- 89 12.66 +/- 2.00 0.163% * 0.2171% (0.59 0.02 0.02) = 0.000% QG1 VAL 39 - HA GLU- 89 13.58 +/- 0.56 0.049% * 0.2171% (0.59 0.02 0.02) = 0.000% QG1 VAL 97 - HA LEU 37 15.42 +/- 3.24 0.042% * 0.1877% (0.51 0.02 0.02) = 0.000% QG1 VAL 73 - HA LEU 37 14.82 +/- 0.56 0.028% * 0.1877% (0.51 0.02 0.02) = 0.000% T QD1 LEU 37 - HA GLU- 89 21.45 +/- 0.45 0.003% * 0.3548% (0.96 0.02 0.02) = 0.000% HG LEU 57 - HA GLU- 89 18.79 +/- 1.35 0.007% * 0.1472% (0.40 0.02 0.02) = 0.000% QG1 VAL 73 - HA GLU- 89 21.42 +/- 0.90 0.003% * 0.2171% (0.59 0.02 0.02) = 0.000% HG LEU 57 - HA LEU 37 22.29 +/- 0.61 0.002% * 0.1273% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LEU 37 25.21 +/- 0.46 0.001% * 0.1388% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 31.35 +/- 1.15 0.000% * 0.1605% (0.43 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.63, residual support = 222.7: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 99.551% * 98.3688% (0.80 6.63 222.70) = 100.000% kept HD3 LYS+ 34 - HB2 LEU 37 4.54 +/- 0.33 0.372% * 0.0924% (0.25 0.02 0.38) = 0.000% HG2 LYS+ 34 - HB2 LEU 37 5.96 +/- 0.56 0.076% * 0.0747% (0.20 0.02 0.38) = 0.000% QG2 THR 10 - HB2 LEU 37 13.66 +/- 0.55 0.000% * 0.2146% (0.58 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 37 17.94 +/- 0.41 0.000% * 0.2397% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 17.01 +/- 0.72 0.000% * 0.1457% (0.39 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 19.15 +/- 0.62 0.000% * 0.2501% (0.68 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 37 16.58 +/- 0.41 0.000% * 0.0747% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 21.08 +/- 0.63 0.000% * 0.2679% (0.72 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 20.87 +/- 0.64 0.000% * 0.0667% (0.18 0.02 0.02) = 0.000% T HB2 LEU 57 - HB2 LEU 37 23.34 +/- 0.90 0.000% * 0.1124% (0.30 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 50.43 +/- 6.97 0.000% * 0.0924% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.74, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.802, support = 6.63, residual support = 222.7: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 94.235% * 97.7245% (0.80 6.63 222.70) = 99.996% kept O T HG LEU 37 - HB3 LEU 37 2.87 +/- 0.23 5.653% * 0.0662% (0.18 0.02 222.70) = 0.004% HD2 LYS+ 34 - HB3 LEU 37 6.43 +/- 0.80 0.056% * 0.2916% (0.79 0.02 0.38) = 0.000% HB3 LYS+ 58 - HB2 LEU 57 6.71 +/- 0.16 0.030% * 0.0458% (0.12 0.02 164.45) = 0.000% HD2 LYS+ 33 - HB3 LEU 37 7.92 +/- 0.71 0.013% * 0.0827% (0.23 0.02 0.33) = 0.000% QB ARG+ 78 - HB2 LEU 57 8.88 +/- 0.96 0.007% * 0.0534% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 10.03 +/- 0.96 0.003% * 0.0223% (0.06 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 15.73 +/- 1.58 0.000% * 0.2160% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 37 14.40 +/- 0.49 0.000% * 0.0995% (0.27 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LEU 57 13.47 +/- 0.54 0.000% * 0.0643% (0.18 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 13.12 +/- 0.83 0.001% * 0.0484% (0.13 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 17.84 +/- 0.54 0.000% * 0.2382% (0.65 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 19.23 +/- 0.57 0.000% * 0.2871% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 37 22.65 +/- 0.59 0.000% * 0.2045% (0.56 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 33.72 +/- 6.56 0.000% * 0.2273% (0.62 0.02 0.02) = 0.000% T HB2 LEU 37 - HB2 LEU 57 23.34 +/- 0.90 0.000% * 0.0661% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 23.70 +/- 1.05 0.000% * 0.0653% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 23.62 +/- 0.83 0.000% * 0.0185% (0.05 0.02 0.02) = 0.000% T HG LEU 37 - HB2 LEU 57 23.53 +/- 1.30 0.000% * 0.0148% (0.04 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 39.82 +/- 8.23 0.000% * 0.0509% (0.14 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 59.63 +/- 7.04 0.000% * 0.0459% (0.12 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 63.40 +/- 7.20 0.000% * 0.0459% (0.12 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 65.94 +/- 8.42 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 69.46 +/- 8.32 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 485 (0.93, 1.74, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 6.63, residual support = 222.7: O T QD1 LEU 37 - HB2 LEU 37 2.50 +/- 0.36 99.530% * 99.1692% (0.81 6.63 222.70) = 99.999% kept QG1 VAL 39 - HB2 LEU 37 6.45 +/- 0.48 0.461% * 0.2055% (0.56 0.02 20.27) = 0.001% QG1 VAL 73 - HB2 LEU 37 13.40 +/- 0.68 0.006% * 0.2055% (0.56 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 37 17.18 +/- 3.39 0.003% * 0.2055% (0.56 0.02 0.02) = 0.000% HG LEU 57 - HB2 LEU 37 21.89 +/- 0.58 0.000% * 0.1020% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 LEU 37 23.34 +/- 0.71 0.000% * 0.1123% (0.30 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 486 (0.86, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.86, residual support = 222.7: O T QD2 LEU 37 - HB2 LEU 37 3.01 +/- 0.26 98.842% * 98.1125% (0.80 6.86 222.70) = 99.998% kept QD1 ILE 9 - HB2 LEU 37 8.31 +/- 0.92 0.317% * 0.2207% (0.62 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 37 7.77 +/- 0.17 0.360% * 0.1752% (0.49 0.02 20.27) = 0.001% QG2 ILE 9 - HB2 LEU 37 8.30 +/- 0.59 0.266% * 0.1868% (0.52 0.02 0.02) = 0.001% QD1 LEU 68 - HB2 LEU 37 10.68 +/- 0.38 0.055% * 0.2787% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 37 11.10 +/- 0.56 0.045% * 0.2097% (0.59 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 37 10.05 +/- 0.50 0.080% * 0.0985% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 37 13.62 +/- 0.68 0.013% * 0.1984% (0.56 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 37 14.87 +/- 0.74 0.008% * 0.2666% (0.75 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 37 14.30 +/- 0.44 0.010% * 0.1084% (0.30 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LEU 37 17.12 +/- 0.46 0.003% * 0.0643% (0.18 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 37 44.47 +/- 6.17 0.000% * 0.0803% (0.23 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 487 (0.93, 1.60, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 5.72, residual support = 212.2: O T QD1 LEU 37 - HB3 LEU 37 2.30 +/- 0.21 64.489% * 90.7509% (0.81 6.00 222.70) = 95.286% kept O T HG LEU 57 - HB2 LEU 57 2.62 +/- 0.27 35.406% * 8.1760% (0.06 7.07 269.95) = 4.713% QG1 VAL 39 - HB3 LEU 37 7.00 +/- 0.47 0.094% * 0.2078% (0.56 0.02 20.27) = 0.000% QG1 VAL 73 - HB2 LEU 57 10.66 +/- 0.47 0.007% * 0.0466% (0.12 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 14.74 +/- 0.67 0.001% * 0.2078% (0.56 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 LEU 37 17.23 +/- 3.29 0.001% * 0.2078% (0.56 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 14.71 +/- 0.93 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 15.91 +/- 0.84 0.001% * 0.0254% (0.07 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 20.96 +/- 0.68 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.87 +/- 2.83 0.000% * 0.0466% (0.12 0.02 0.02) = 0.000% HG LEU 57 - HB3 LEU 37 23.34 +/- 0.60 0.000% * 0.1032% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 24.79 +/- 0.65 0.000% * 0.1135% (0.30 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 488 (0.86, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.802, support = 6.23, residual support = 222.7: O QD2 LEU 37 - HB3 LEU 37 2.63 +/- 0.40 99.305% * 97.4052% (0.80 6.23 222.70) = 99.999% kept QG2 VAL 39 - HB3 LEU 37 8.05 +/- 0.16 0.178% * 0.1914% (0.49 0.02 20.27) = 0.000% QD1 ILE 9 - HB3 LEU 37 8.96 +/- 0.91 0.128% * 0.2412% (0.62 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 37 8.92 +/- 0.52 0.103% * 0.2041% (0.52 0.02 0.02) = 0.000% QD1 LEU 50 - HB2 LEU 57 8.72 +/- 0.56 0.119% * 0.0653% (0.17 0.02 14.80) = 0.000% QD1 LEU 68 - HB3 LEU 37 11.97 +/- 0.36 0.016% * 0.3045% (0.78 0.02 0.02) = 0.000% QD1 LEU 7 - HB3 LEU 37 12.22 +/- 0.46 0.015% * 0.2291% (0.59 0.02 0.02) = 0.000% QG2 ILE 79 - HB3 LEU 37 11.07 +/- 0.43 0.027% * 0.1076% (0.28 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 37 14.33 +/- 0.68 0.006% * 0.2168% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 12.12 +/- 0.97 0.018% * 0.0486% (0.12 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 LEU 37 16.14 +/- 0.74 0.003% * 0.2913% (0.75 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 10.95 +/- 0.81 0.030% * 0.0241% (0.06 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 57 13.24 +/- 0.79 0.010% * 0.0514% (0.13 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 37 14.99 +/- 0.47 0.004% * 0.1184% (0.30 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 57 13.27 +/- 0.83 0.009% * 0.0458% (0.12 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 14.55 +/- 0.51 0.005% * 0.0683% (0.18 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 57 14.48 +/- 1.31 0.006% * 0.0541% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 12.87 +/- 1.11 0.010% * 0.0265% (0.07 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 15.50 +/- 0.92 0.004% * 0.0429% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 18.81 +/- 0.45 0.001% * 0.0703% (0.18 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 57 20.16 +/- 0.79 0.001% * 0.0701% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 16.05 +/- 0.56 0.003% * 0.0157% (0.04 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 37 43.92 +/- 6.23 0.000% * 0.0877% (0.23 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 49.65 +/- 7.44 0.000% * 0.0197% (0.05 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 6.38, residual support = 222.7: O T HA LEU 37 - HB3 LEU 37 2.39 +/- 0.19 99.988% * 97.4718% (0.68 6.38 222.70) = 100.000% kept HB THR 14 - HB3 LEU 37 16.79 +/- 0.91 0.001% * 0.3281% (0.73 0.02 0.02) = 0.000% HA VAL 84 - HB3 LEU 37 17.52 +/- 0.45 0.001% * 0.3626% (0.80 0.02 0.02) = 0.000% HA GLU- 98 - HB3 LEU 37 20.45 +/- 3.34 0.000% * 0.3531% (0.78 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 12.62 +/- 0.79 0.005% * 0.0228% (0.05 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 16.05 +/- 0.88 0.001% * 0.0813% (0.18 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 16.85 +/- 1.38 0.001% * 0.0735% (0.16 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 57 18.48 +/- 1.71 0.001% * 0.0685% (0.15 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 17.96 +/- 0.69 0.001% * 0.0565% (0.12 0.02 0.02) = 0.000% T HA GLU- 89 - HB3 LEU 37 24.09 +/- 0.67 0.000% * 0.3056% (0.68 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 23.20 +/- 0.71 0.000% * 0.1017% (0.23 0.02 0.02) = 0.000% T HA LEU 37 - HB2 LEU 57 23.66 +/- 0.86 0.000% * 0.0685% (0.15 0.02 0.02) = 0.000% HA GLU- 98 - HB2 LEU 57 27.91 +/- 2.30 0.000% * 0.0791% (0.18 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 20.00 +/- 0.74 0.000% * 0.0127% (0.03 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 55.92 +/- 7.71 0.000% * 0.1640% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 64.08 +/- 7.81 0.000% * 0.3377% (0.75 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 62.72 +/- 9.21 0.000% * 0.0368% (0.08 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 71.13 +/- 9.31 0.000% * 0.0757% (0.17 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 7.0, residual support = 222.7: O T HA LEU 37 - HB2 LEU 37 2.76 +/- 0.18 99.992% * 98.1571% (0.68 7.00 222.70) = 100.000% kept HB THR 14 - HB2 LEU 37 16.53 +/- 0.86 0.003% * 0.3009% (0.73 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 37 16.90 +/- 0.41 0.002% * 0.3326% (0.80 0.02 0.02) = 0.000% HA GLU- 98 - HB2 LEU 37 20.58 +/- 3.35 0.001% * 0.3238% (0.78 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 37 17.53 +/- 0.65 0.002% * 0.0518% (0.12 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 LEU 37 23.73 +/- 0.59 0.000% * 0.2803% (0.68 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 21.56 +/- 0.73 0.000% * 0.0933% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 37 56.56 +/- 7.68 0.000% * 0.1504% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 37 64.77 +/- 7.78 0.000% * 0.3098% (0.75 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 5.98, residual support = 222.7: O T HB3 LEU 37 - HG LEU 37 2.87 +/- 0.23 83.267% * 98.0980% (0.99 5.98 222.70) = 99.986% kept HD3 LYS+ 34 - HG LEU 37 4.71 +/- 0.66 6.081% * 0.0818% (0.25 0.02 0.38) = 0.006% HG2 LYS+ 34 - HG LEU 37 5.65 +/- 1.42 5.302% * 0.0649% (0.20 0.02 0.38) = 0.004% HG3 LYS+ 34 - HG LEU 37 5.15 +/- 0.93 5.331% * 0.0506% (0.15 0.02 0.38) = 0.003% QG2 THR 10 - HG LEU 37 13.47 +/- 1.27 0.011% * 0.2370% (0.72 0.02 0.02) = 0.000% HB3 GLN 49 - HG LEU 37 18.17 +/- 0.95 0.002% * 0.2846% (0.86 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 16.92 +/- 1.12 0.002% * 0.1349% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 37 19.34 +/- 0.80 0.001% * 0.2943% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 37 17.07 +/- 0.81 0.002% * 0.1013% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 37 21.17 +/- 1.01 0.001% * 0.2910% (0.88 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 20.87 +/- 1.11 0.001% * 0.0912% (0.28 0.02 0.02) = 0.000% T HB2 LEU 57 - HG LEU 37 23.53 +/- 1.30 0.000% * 0.1471% (0.45 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 37 50.79 +/- 7.16 0.000% * 0.1232% (0.37 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 5.97, residual support = 222.7: O T QD1 LEU 37 - HG LEU 37 2.10 +/- 0.02 99.866% * 99.0924% (0.99 5.97 222.70) = 100.000% kept QG1 VAL 39 - HG LEU 37 6.74 +/- 0.90 0.132% * 0.2153% (0.64 0.02 20.27) = 0.000% QG1 VAL 73 - HG LEU 37 13.40 +/- 0.96 0.002% * 0.2153% (0.64 0.02 0.02) = 0.000% QG1 VAL 97 - HG LEU 37 17.85 +/- 3.31 0.000% * 0.2153% (0.64 0.02 0.02) = 0.000% HG LEU 57 - HG LEU 37 22.11 +/- 1.16 0.000% * 0.1249% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 23.12 +/- 1.16 0.000% * 0.1368% (0.41 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.85, 1.72, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 6.14, residual support = 222.7: O T QD2 LEU 37 - HG LEU 37 2.10 +/- 0.02 99.820% * 97.6907% (0.99 6.14 222.70) = 100.000% kept QD1 ILE 9 - HG LEU 37 7.99 +/- 1.54 0.074% * 0.2879% (0.89 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 37 8.12 +/- 1.32 0.048% * 0.2571% (0.80 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 37 8.17 +/- 0.49 0.031% * 0.2454% (0.76 0.02 20.27) = 0.000% QD1 LEU 68 - HG LEU 37 10.62 +/- 0.73 0.006% * 0.3210% (0.99 0.02 0.02) = 0.000% QG2 ILE 79 - HG LEU 37 9.93 +/- 1.14 0.011% * 0.1563% (0.48 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 37 10.87 +/- 1.08 0.006% * 0.1818% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 37 14.10 +/- 0.79 0.001% * 0.2682% (0.83 0.02 0.02) = 0.000% QD1 LEU 50 - HG LEU 37 14.82 +/- 1.16 0.001% * 0.2571% (0.80 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 37 14.79 +/- 0.57 0.001% * 0.1689% (0.52 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 17.28 +/- 0.64 0.000% * 0.1095% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 44.80 +/- 6.30 0.000% * 0.0562% (0.17 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 6.34, residual support = 222.7: O T HA LEU 37 - HG LEU 37 3.64 +/- 0.39 99.958% * 97.9693% (0.83 6.34 222.70) = 100.000% kept HB THR 14 - HG LEU 37 16.44 +/- 1.48 0.017% * 0.3316% (0.89 0.02 0.02) = 0.000% HA VAL 84 - HG LEU 37 17.42 +/- 0.76 0.010% * 0.3665% (0.99 0.02 0.02) = 0.000% HA GLU- 98 - HG LEU 37 21.35 +/- 3.14 0.004% * 0.3568% (0.96 0.02 0.02) = 0.000% T HA GLU- 89 - HG LEU 37 24.07 +/- 0.97 0.001% * 0.3088% (0.83 0.02 0.02) = 0.000% HA THR 85 - HG LEU 37 18.20 +/- 0.84 0.007% * 0.0571% (0.15 0.02 0.02) = 0.000% HA1 GLY 72 - HG LEU 37 21.58 +/- 1.16 0.003% * 0.1028% (0.28 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 37 56.96 +/- 7.88 0.000% * 0.1658% (0.45 0.02 0.02) = 0.000% HA LYS+ 118 - HG LEU 37 65.16 +/- 7.94 0.000% * 0.3413% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.784, support = 6.19, residual support = 222.7: O T QD2 LEU 37 - QD1 LEU 37 2.04 +/- 0.07 99.835% * 97.6038% (0.78 6.19 222.70) = 100.000% kept QD1 ILE 9 - QD1 LEU 37 7.45 +/- 1.02 0.058% * 0.3091% (0.77 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 37 7.84 +/- 0.70 0.035% * 0.2834% (0.70 0.02 0.02) = 0.000% T QG2 VAL 39 - QD1 LEU 37 7.94 +/- 0.34 0.030% * 0.2729% (0.68 0.02 20.27) = 0.000% QD1 LEU 68 - QD1 LEU 37 9.26 +/- 0.88 0.013% * 0.3239% (0.81 0.02 0.02) = 0.000% QG2 ILE 79 - QD1 LEU 37 9.24 +/- 0.80 0.013% * 0.1850% (0.46 0.02 0.02) = 0.000% QD1 LEU 7 - QD1 LEU 37 9.62 +/- 0.96 0.011% * 0.1590% (0.40 0.02 0.02) = 0.000% QG1 VAL 84 - QD1 LEU 37 12.93 +/- 0.58 0.002% * 0.2930% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - QD1 LEU 37 13.18 +/- 0.95 0.001% * 0.2373% (0.59 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 37 13.49 +/- 0.39 0.001% * 0.1982% (0.49 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 15.02 +/- 0.94 0.001% * 0.1343% (0.33 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 6.38, residual support = 222.7: T HA LEU 37 - QD1 LEU 37 3.77 +/- 0.42 99.905% * 97.9802% (0.68 6.38 222.70) = 100.000% kept HB THR 14 - QD1 LEU 37 14.97 +/- 0.85 0.034% * 0.3298% (0.73 0.02 0.02) = 0.000% HA VAL 84 - QD1 LEU 37 15.93 +/- 0.28 0.021% * 0.3645% (0.81 0.02 0.02) = 0.000% HA GLU- 98 - QD1 LEU 37 18.55 +/- 2.82 0.011% * 0.3549% (0.78 0.02 0.02) = 0.000% T HA GLU- 89 - QD1 LEU 37 21.45 +/- 0.45 0.003% * 0.3072% (0.68 0.02 0.02) = 0.000% HA THR 85 - QD1 LEU 37 16.40 +/- 0.63 0.017% * 0.0567% (0.13 0.02 0.02) = 0.000% HA1 GLY 72 - QD1 LEU 37 18.81 +/- 1.07 0.009% * 0.1023% (0.23 0.02 0.02) = 0.000% HA ARG+ 115 - QD1 LEU 37 47.57 +/- 6.92 0.000% * 0.1649% (0.36 0.02 0.02) = 0.000% HA LYS+ 118 - QD1 LEU 37 54.39 +/- 6.90 0.000% * 0.3395% (0.75 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.151, support = 6.19, residual support = 222.7: O T QD1 LEU 37 - QD2 LEU 37 2.04 +/- 0.07 99.752% * 99.1107% (0.15 6.19 222.70) = 99.999% kept T QG1 VAL 39 - QD2 LEU 37 5.60 +/- 0.32 0.243% * 0.2200% (0.10 0.02 20.27) = 0.001% QG1 VAL 73 - QD2 LEU 37 12.05 +/- 0.49 0.002% * 0.2200% (0.10 0.02 0.02) = 0.000% QG1 VAL 97 - QD2 LEU 37 14.41 +/- 2.75 0.002% * 0.2200% (0.10 0.02 0.02) = 0.000% HG LEU 57 - QD2 LEU 37 19.04 +/- 0.79 0.000% * 0.1092% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 20.26 +/- 0.75 0.000% * 0.1202% (0.06 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.126, support = 6.61, residual support = 222.7: T HA LEU 37 - QD2 LEU 37 2.72 +/- 0.65 99.964% * 98.0498% (0.13 6.61 222.70) = 100.000% kept HB THR 14 - QD2 LEU 37 13.38 +/- 1.10 0.018% * 0.3185% (0.14 0.02 0.02) = 0.000% T HA VAL 84 - QD2 LEU 37 14.35 +/- 0.78 0.007% * 0.3520% (0.15 0.02 0.02) = 0.000% HA GLU- 98 - QD2 LEU 37 17.19 +/- 2.67 0.003% * 0.3427% (0.15 0.02 0.02) = 0.000% T HA GLU- 89 - QD2 LEU 37 19.69 +/- 0.57 0.001% * 0.2966% (0.13 0.02 0.02) = 0.000% HA THR 85 - QD2 LEU 37 14.88 +/- 1.22 0.005% * 0.0548% (0.02 0.02 0.02) = 0.000% T HA1 GLY 72 - QD2 LEU 37 19.02 +/- 0.54 0.002% * 0.0987% (0.04 0.02 0.02) = 0.000% HA ARG+ 115 - QD2 LEU 37 46.64 +/- 6.62 0.000% * 0.1592% (0.07 0.02 0.02) = 0.000% HA LYS+ 118 - QD2 LEU 37 53.43 +/- 6.66 0.000% * 0.3278% (0.14 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.649, support = 6.75, residual support = 269.8: O T HB2 LEU 57 - HA LEU 57 2.82 +/- 0.26 86.013% * 97.7642% (0.65 6.75 269.95) = 99.961% kept QD LYS+ 58 - HA LEU 57 5.01 +/- 0.57 4.300% * 0.3062% (0.69 0.02 164.45) = 0.016% HB3 GLN 49 - HA LEU 57 4.54 +/- 0.18 5.592% * 0.1734% (0.39 0.02 50.42) = 0.012% HB3 LYS+ 58 - HA LEU 57 4.76 +/- 0.12 3.955% * 0.2361% (0.53 0.02 164.45) = 0.011% QG2 THR 10 - HA LEU 57 8.59 +/- 0.33 0.119% * 0.2410% (0.54 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 57 12.02 +/- 0.49 0.016% * 0.3056% (0.68 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 57 15.86 +/- 0.51 0.003% * 0.1373% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 57 18.57 +/- 0.47 0.001% * 0.1611% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LEU 57 21.00 +/- 0.48 0.001% * 0.2897% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 23.11 +/- 0.44 0.000% * 0.0851% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 56.27 +/- 7.93 0.000% * 0.3002% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.6, residual support = 270.0: O T HB3 LEU 57 - HA LEU 57 2.69 +/- 0.25 99.786% * 98.7829% (0.60 6.60 269.95) = 100.000% kept QG2 THR 10 - HA LEU 57 8.59 +/- 0.33 0.112% * 0.1458% (0.29 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LEU 57 9.47 +/- 0.99 0.076% * 0.0532% (0.11 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA LEU 57 14.04 +/- 0.90 0.007% * 0.3420% (0.68 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 57 12.25 +/- 0.56 0.013% * 0.0604% (0.12 0.02 0.02) = 0.000% HB3 LEU 68 - HA LEU 57 14.40 +/- 0.91 0.005% * 0.0532% (0.11 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 19.14 +/- 0.47 0.001% * 0.1065% (0.21 0.02 0.02) = 0.000% QG2 THR 111 - HA LEU 57 42.51 +/- 7.18 0.000% * 0.3382% (0.67 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 65.12 +/- 7.57 0.000% * 0.1177% (0.23 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 506 (0.94, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 6.74, residual support = 270.0: O T HG LEU 57 - HA LEU 57 3.07 +/- 0.25 99.966% * 99.5211% (0.68 6.74 269.95) = 100.000% kept T HG3 ARG+ 74 - HA LEU 57 13.52 +/- 0.87 0.018% * 0.2974% (0.68 0.02 0.02) = 0.000% QG2 VAL 43 - HA LEU 57 13.78 +/- 0.32 0.014% * 0.0590% (0.14 0.02 0.02) = 0.000% QD1 LEU 37 - HA LEU 57 19.49 +/- 0.69 0.002% * 0.1225% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 6.31, residual support = 269.9: QD1 LEU 57 - HA LEU 57 3.80 +/- 0.12 98.104% * 98.5060% (0.68 6.31 269.95) = 99.994% kept QD1 ILE 79 - HA LEU 57 8.01 +/- 0.53 1.243% * 0.3120% (0.68 0.02 0.02) = 0.004% QG2 VAL 73 - HA LEU 57 9.69 +/- 0.78 0.402% * 0.3141% (0.68 0.02 0.02) = 0.001% QG1 VAL 82 - HA LEU 57 10.45 +/- 0.33 0.236% * 0.2521% (0.55 0.02 0.02) = 0.001% QG2 VAL 4 - HA LEU 57 17.91 +/- 0.43 0.009% * 0.3120% (0.68 0.02 0.02) = 0.000% QG1 VAL 4 - HA LEU 57 18.91 +/- 0.35 0.007% * 0.3038% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 6.75, residual support = 270.0: O T HA LEU 57 - HB2 LEU 57 2.82 +/- 0.26 100.000% *100.0000% (0.55 6.75 269.95) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.6, residual support = 270.0: O T HA LEU 57 - HB3 LEU 57 2.69 +/- 0.25 100.000% *100.0000% (0.72 6.60 269.95) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 512 (1.58, 1.16, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 6.87, residual support = 270.0: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 99.741% * 97.6439% (0.82 6.87 269.95) = 100.000% kept HB3 GLN 49 - HB3 LEU 57 5.46 +/- 0.60 0.190% * 0.1470% (0.42 0.02 50.42) = 0.000% QD LYS+ 58 - HB3 LEU 57 6.78 +/- 0.60 0.035% * 0.3213% (0.93 0.02 164.45) = 0.000% HB3 LYS+ 58 - HB3 LEU 57 6.86 +/- 0.27 0.029% * 0.2475% (0.71 0.02 164.45) = 0.000% QG2 THR 10 - HB3 LEU 57 9.69 +/- 0.69 0.004% * 0.2606% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB3 LEU 57 11.52 +/- 0.57 0.001% * 0.3164% (0.91 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 17.89 +/- 0.61 0.000% * 0.1856% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 57 22.91 +/- 0.74 0.000% * 0.3249% (0.94 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 57 20.24 +/- 0.59 0.000% * 0.1348% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 19.78 +/- 0.71 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 24.51 +/- 0.76 0.000% * 0.0649% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 55.88 +/- 8.49 0.000% * 0.3026% (0.87 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 6.87, residual support = 270.0: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 99.996% * 98.8744% (0.80 6.87 269.95) = 100.000% kept QG2 THR 10 - HB2 LEU 57 10.03 +/- 0.96 0.004% * 0.1273% (0.35 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 13.55 +/- 0.59 0.000% * 0.1083% (0.30 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB2 LEU 57 16.47 +/- 0.89 0.000% * 0.2730% (0.76 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 19.81 +/- 0.73 0.000% * 0.1634% (0.46 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 42.26 +/- 7.71 0.000% * 0.2785% (0.78 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 64.66 +/- 8.13 0.000% * 0.1750% (0.49 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 514 (0.94, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 7.07, residual support = 270.0: O T HG LEU 57 - HB2 LEU 57 2.62 +/- 0.27 99.963% * 99.3984% (0.74 7.07 269.95) = 100.000% kept QG1 VAL 73 - HB2 LEU 57 10.66 +/- 0.47 0.029% * 0.0470% (0.12 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 15.91 +/- 0.84 0.003% * 0.2881% (0.76 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 14.71 +/- 0.93 0.005% * 0.0470% (0.12 0.02 0.02) = 0.000% T QD1 LEU 37 - HB2 LEU 57 20.96 +/- 0.68 0.000% * 0.1724% (0.46 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 21.87 +/- 2.83 0.000% * 0.0470% (0.12 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 515 (0.94, 1.16, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 6.71, residual support = 270.0: O T HG LEU 57 - HB3 LEU 57 2.84 +/- 0.26 99.990% * 99.5111% (0.93 6.71 269.95) = 100.000% kept T HG3 ARG+ 74 - HB3 LEU 57 15.98 +/- 0.89 0.003% * 0.3001% (0.94 0.02 0.02) = 0.000% QG2 VAL 43 - HB3 LEU 57 14.64 +/- 0.59 0.006% * 0.0530% (0.17 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 LEU 57 20.78 +/- 0.80 0.001% * 0.1357% (0.42 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 6.28, residual support = 270.0: O QD1 LEU 57 - HB3 LEU 57 2.35 +/- 0.23 99.933% * 98.4987% (0.94 6.28 269.95) = 100.000% kept QD1 ILE 79 - HB3 LEU 57 9.75 +/- 0.65 0.033% * 0.3135% (0.94 0.02 0.02) = 0.000% QG1 VAL 82 - HB3 LEU 57 10.28 +/- 0.61 0.022% * 0.2533% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 57 11.83 +/- 0.87 0.012% * 0.3156% (0.94 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 57 20.07 +/- 0.50 0.000% * 0.3135% (0.94 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 LEU 57 21.05 +/- 0.45 0.000% * 0.3053% (0.91 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.76, residual support = 270.0: O T QD2 LEU 57 - HB3 LEU 57 2.65 +/- 0.37 100.000% *100.0000% (0.94 6.76 269.95) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 6.43, residual support = 270.0: O QD1 LEU 57 - HB2 LEU 57 2.35 +/- 0.11 99.956% * 98.5324% (0.80 6.43 269.95) = 100.000% kept QD1 ILE 79 - HB2 LEU 57 9.85 +/- 0.73 0.022% * 0.3065% (0.80 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 LEU 57 10.58 +/- 0.82 0.015% * 0.2476% (0.64 0.02 0.02) = 0.000% T QG2 VAL 73 - HB2 LEU 57 11.85 +/- 0.79 0.007% * 0.3085% (0.80 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 57 20.11 +/- 0.57 0.000% * 0.3065% (0.80 0.02 0.02) = 0.000% QG1 VAL 4 - HB2 LEU 57 21.10 +/- 0.51 0.000% * 0.2984% (0.78 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 6.98, residual support = 270.0: O T QD2 LEU 57 - HB2 LEU 57 2.95 +/- 0.39 100.000% *100.0000% (0.80 6.98 269.95) = 100.000% kept Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 6.42, residual support = 270.0: O QD1 LEU 57 - HG LEU 57 2.09 +/- 0.01 99.731% * 96.8133% (0.17 6.42 269.95) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 6.06 +/- 0.53 0.198% * 0.3030% (0.17 0.02 3.42) = 0.001% QD1 ILE 79 - HG LEU 57 8.74 +/- 0.67 0.022% * 0.3017% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.00 +/- 0.83 0.019% * 0.3010% (0.17 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 10.29 +/- 0.68 0.008% * 0.3010% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 10.10 +/- 0.54 0.009% * 0.2437% (0.14 0.02 0.02) = 0.000% QG1 VAL 4 - HG3 ARG+ 74 10.74 +/- 0.76 0.006% * 0.2931% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 10.96 +/- 0.76 0.005% * 0.3037% (0.18 0.02 0.02) = 0.000% QD1 LEU 57 - HG3 ARG+ 74 14.61 +/- 0.83 0.001% * 0.3010% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 19.56 +/- 0.47 0.000% * 0.3017% (0.17 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.90 +/- 0.49 0.000% * 0.2432% (0.14 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 57 20.33 +/- 0.40 0.000% * 0.2937% (0.17 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 7.21, residual support = 270.0: O T QD2 LEU 57 - HG LEU 57 2.10 +/- 0.01 99.998% * 99.7239% (0.18 7.21 269.95) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 12.57 +/- 0.72 0.002% * 0.2761% (0.18 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.166, support = 6.0, residual support = 199.7: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 93.844% * 97.4915% (0.17 6.00 199.73) = 99.982% kept O T HB3 LEU 57 - HG LEU 57 2.84 +/- 0.26 6.142% * 0.2631% (0.13 0.02 269.95) = 0.018% HB3 LEU 68 - HG3 ARG+ 74 8.65 +/- 0.86 0.008% * 0.0765% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 10.28 +/- 0.60 0.003% * 0.1427% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 11.79 +/- 1.13 0.001% * 0.0767% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 13.26 +/- 0.32 0.001% * 0.1424% (0.07 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 15.98 +/- 0.90 0.000% * 0.3257% (0.17 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 15.98 +/- 0.89 0.000% * 0.2625% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 13.66 +/- 0.57 0.000% * 0.0765% (0.04 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 15.37 +/- 0.79 0.000% * 0.0767% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 15.50 +/- 1.26 0.000% * 0.0531% (0.03 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 18.44 +/- 0.59 0.000% * 0.0767% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 20.18 +/- 1.65 0.000% * 0.0530% (0.03 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 23.43 +/- 0.93 0.000% * 0.0765% (0.04 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 42.08 +/- 7.82 0.000% * 0.3178% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 48.12 +/- 6.90 0.000% * 0.3171% (0.16 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 64.46 +/- 8.23 0.000% * 0.0859% (0.04 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 71.56 +/- 7.24 0.000% * 0.0857% (0.04 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0995, support = 6.74, residual support = 270.0: O T HA LEU 57 - HG LEU 57 3.07 +/- 0.25 99.982% * 99.7047% (0.10 6.74 269.95) = 100.000% kept T HA LEU 57 - HG3 ARG+ 74 13.52 +/- 0.87 0.018% * 0.2953% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (0.71, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 57 - QD1 LEU 57 Peak unassigned. Peak 526 (0.13, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (0.94, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (1.57, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 529 (1.16, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 531 (3.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.48, residual support = 270.0: O QD1 LEU 57 - QD2 LEU 57 1.99 +/- 0.05 99.799% * 98.5429% (0.99 6.48 269.95) = 99.999% kept QD1 ILE 79 - QD2 LEU 57 6.20 +/- 0.51 0.132% * 0.3043% (0.99 0.02 0.02) = 0.000% QG1 VAL 82 - QD2 LEU 57 7.18 +/- 0.33 0.047% * 0.2459% (0.80 0.02 0.02) = 0.000% QG2 VAL 73 - QD2 LEU 57 8.37 +/- 0.61 0.021% * 0.3064% (1.00 0.02 0.02) = 0.000% QG2 VAL 4 - QD2 LEU 57 15.56 +/- 0.33 0.000% * 0.3043% (0.99 0.02 0.02) = 0.000% QG1 VAL 4 - QD2 LEU 57 16.16 +/- 0.31 0.000% * 0.2963% (0.97 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 534 (0.94, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.21, residual support = 270.0: O T HG LEU 57 - QD2 LEU 57 2.10 +/- 0.01 99.989% * 99.5522% (0.99 7.21 269.95) = 100.000% kept T HG3 ARG+ 74 - QD2 LEU 57 12.57 +/- 0.72 0.002% * 0.2780% (1.00 0.02 0.02) = 0.000% QG2 VAL 43 - QD2 LEU 57 10.04 +/- 0.32 0.008% * 0.0551% (0.20 0.02 0.02) = 0.000% QD1 LEU 37 - QD2 LEU 57 15.29 +/- 0.45 0.001% * 0.1146% (0.41 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.76, residual support = 270.0: O T HB3 LEU 57 - QD2 LEU 57 2.65 +/- 0.37 99.499% * 98.9119% (0.92 6.76 269.95) = 99.999% kept QG2 THR 10 - QD2 LEU 57 7.19 +/- 0.47 0.367% * 0.1355% (0.43 0.02 0.02) = 0.001% HG13 ILE 48 - QD2 LEU 57 8.58 +/- 0.40 0.117% * 0.0705% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD2 LEU 57 12.94 +/- 0.62 0.011% * 0.3168% (1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD2 LEU 57 14.37 +/- 0.42 0.005% * 0.1189% (0.38 0.02 0.02) = 0.000% QG2 THR 111 - QD2 LEU 57 34.35 +/- 5.96 0.000% * 0.3161% (1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD2 LEU 57 53.05 +/- 6.28 0.000% * 0.1302% (0.41 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 536 (1.58, 0.13, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.526, support = 5.75, residual support = 50.4: HB3 GLN 49 - QD2 LEU 57 2.01 +/- 0.23 86.563% * 95.2062% (0.53 5.75 50.42) = 99.906% kept O T HB2 LEU 57 - QD2 LEU 57 2.95 +/- 0.39 12.290% * 0.5807% (0.92 0.02 269.95) = 0.087% HB3 LYS+ 58 - QD2 LEU 57 4.54 +/- 0.32 0.833% * 0.4817% (0.77 0.02 164.45) = 0.005% QD LYS+ 58 - QD2 LEU 57 5.56 +/- 0.29 0.238% * 0.6277% (1.00 0.02 164.45) = 0.002% QG2 THR 10 - QD2 LEU 57 7.19 +/- 0.47 0.043% * 0.4967% (0.79 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD2 LEU 57 7.73 +/- 0.46 0.031% * 0.6235% (0.99 0.02 0.02) = 0.000% QD LYS+ 69 - QD2 LEU 57 13.44 +/- 0.47 0.001% * 0.3062% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD2 LEU 57 16.72 +/- 0.26 0.000% * 0.6071% (0.97 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 57 15.19 +/- 0.41 0.001% * 0.3062% (0.49 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 57 18.00 +/- 0.40 0.000% * 0.1569% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - QD2 LEU 57 45.72 +/- 6.59 0.000% * 0.6071% (0.97 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 6.8, residual support = 270.0: T HA LEU 57 - QD2 LEU 57 2.05 +/- 0.28 100.000% *100.0000% (0.69 6.80 269.95) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.636, support = 5.25, residual support = 158.8: QD2 LEU 61 - HA LEU 61 2.72 +/- 0.58 88.317% * 99.2255% (0.64 5.25 158.88) = 99.979% kept T QD2 LEU 28 - HA LEU 61 4.17 +/- 0.34 10.950% * 0.1558% (0.26 0.02 18.08) = 0.019% T HG LEU 71 - HA LEU 61 7.01 +/- 0.50 0.589% * 0.1845% (0.31 0.02 0.02) = 0.001% QG2 ILE 79 - HA LEU 61 9.44 +/- 0.41 0.077% * 0.1293% (0.22 0.02 0.02) = 0.000% QD2 LEU 7 - HA LEU 61 10.47 +/- 0.37 0.041% * 0.1293% (0.22 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 61 12.13 +/- 0.48 0.016% * 0.1170% (0.20 0.02 0.02) = 0.000% QG2 VAL 39 - HA LEU 61 13.49 +/- 0.65 0.009% * 0.0585% (0.10 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.632, support = 5.3, residual support = 158.9: T QD1 LEU 61 - HA LEU 61 2.69 +/- 0.89 95.839% * 99.4504% (0.63 5.30 158.88) = 99.987% kept QG2 ILE 48 - HA LEU 61 6.48 +/- 1.14 4.066% * 0.2894% (0.49 0.02 13.25) = 0.012% QD2 LEU 35 - HA LEU 61 10.65 +/- 0.57 0.095% * 0.2601% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.603, support = 5.98, residual support = 158.9: O T HB3 LEU 61 - HA LEU 61 2.49 +/- 0.06 99.881% * 99.2799% (0.60 5.98 158.88) = 100.000% kept HG LEU 50 - HA LEU 61 8.14 +/- 0.60 0.090% * 0.1082% (0.20 0.02 7.24) = 0.000% HG LEU 31 - HA LEU 61 10.27 +/- 0.72 0.022% * 0.1707% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.51 +/- 0.28 0.006% * 0.2284% (0.42 0.02 0.02) = 0.000% QG2 THR 85 - HA LEU 61 16.17 +/- 0.98 0.001% * 0.2127% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 5.96, residual support = 158.9: O HG LEU 61 - HA LEU 61 3.45 +/- 0.30 98.492% * 98.4052% (0.64 5.96 158.88) = 99.997% kept HB3 LYS+ 58 - HA LEU 61 7.32 +/- 0.70 1.310% * 0.1886% (0.36 0.02 0.02) = 0.003% QD LYS+ 69 - HA LEU 61 11.01 +/- 0.40 0.105% * 0.1868% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.51 +/- 0.28 0.047% * 0.2875% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LEU 61 13.59 +/- 0.54 0.030% * 0.3234% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LEU 61 16.82 +/- 0.66 0.008% * 0.3300% (0.64 0.02 0.02) = 0.000% QD LYS+ 21 - HA LEU 61 16.87 +/- 0.48 0.008% * 0.0917% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 65.00 +/- 8.60 0.000% * 0.1868% (0.36 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.637, support = 5.98, residual support = 158.8: O T HB2 LEU 61 - HA LEU 61 3.02 +/- 0.01 86.382% * 98.3767% (0.64 5.98 158.88) = 99.980% kept QD1 LEU 71 - HA LEU 61 5.26 +/- 1.09 9.373% * 0.1474% (0.29 0.02 0.02) = 0.016% HB3 LEU 71 - HA LEU 61 5.34 +/- 0.60 3.654% * 0.0651% (0.13 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA LEU 61 7.32 +/- 0.70 0.488% * 0.1671% (0.32 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA LEU 61 10.22 +/- 0.46 0.059% * 0.3035% (0.59 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 61 12.34 +/- 0.35 0.019% * 0.1234% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 61 12.51 +/- 0.28 0.017% * 0.0874% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 61 17.54 +/- 0.80 0.002% * 0.3110% (0.60 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 16.91 +/- 0.43 0.003% * 0.2258% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 16.14 +/- 0.90 0.004% * 0.0576% (0.11 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 39.76 +/- 8.55 0.000% * 0.1352% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 11 chemical-shift based assignments, quality = 0.516, support = 6.0, residual support = 158.9: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 97.910% * 98.3807% (0.52 6.00 158.88) = 99.997% kept QD1 LEU 71 - HB3 LEU 61 4.99 +/- 1.36 1.924% * 0.1470% (0.23 0.02 0.02) = 0.003% HB3 LEU 71 - HB3 LEU 61 5.47 +/- 0.64 0.154% * 0.0649% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 61 8.76 +/- 0.75 0.007% * 0.1667% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LEU 61 10.31 +/- 0.55 0.002% * 0.3027% (0.48 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 61 12.16 +/- 0.35 0.001% * 0.1231% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 11.91 +/- 0.33 0.001% * 0.0872% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 LEU 61 15.57 +/- 0.84 0.000% * 0.3102% (0.49 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 15.97 +/- 0.43 0.000% * 0.2253% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 13.72 +/- 0.88 0.000% * 0.0574% (0.09 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 38.90 +/- 8.15 0.000% * 0.1348% (0.21 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.25, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 6.0, residual support = 158.9: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 99.982% * 99.1880% (0.52 6.00 158.88) = 100.000% kept HG LEU 31 - HB2 LEU 61 8.68 +/- 0.52 0.007% * 0.2406% (0.37 0.02 0.02) = 0.000% HG LEU 50 - HB2 LEU 61 8.49 +/- 0.51 0.008% * 0.1743% (0.27 0.02 7.24) = 0.000% QG2 THR 10 - HB2 LEU 61 11.08 +/- 0.23 0.002% * 0.2215% (0.35 0.02 0.02) = 0.000% QG2 THR 85 - HB2 LEU 61 14.15 +/- 0.89 0.000% * 0.1244% (0.19 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 52.98 +/- 7.38 0.000% * 0.0511% (0.08 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.82, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.272, support = 2.88, residual support = 85.3: O QD2 LEU 61 - HB3 LEU 61 2.93 +/- 0.34 21.447% * 80.3354% (0.51 5.37 158.88) = 53.678% kept QD2 LEU 28 - HB3 LEU 61 2.25 +/- 0.37 78.230% * 19.0061% (0.18 3.65 18.08) = 46.321% HG LEU 71 - HB3 LEU 61 6.57 +/- 0.65 0.247% * 0.1728% (0.29 0.02 0.02) = 0.001% QG2 ILE 79 - HB3 LEU 61 8.27 +/- 0.44 0.037% * 0.1255% (0.21 0.02 0.02) = 0.000% QD2 LEU 7 - HB3 LEU 61 9.74 +/- 0.36 0.016% * 0.0848% (0.14 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 61 11.81 +/- 0.49 0.005% * 0.1145% (0.19 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 61 10.77 +/- 0.56 0.008% * 0.0534% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 61 11.12 +/- 0.57 0.007% * 0.0471% (0.08 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 61 12.08 +/- 0.65 0.004% * 0.0604% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 554 (0.75, 1.25, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 158.9: O T QD1 LEU 61 - HB3 LEU 61 2.43 +/- 0.23 95.706% * 99.4847% (0.52 5.31 158.88) = 99.988% kept QG2 ILE 48 - HB3 LEU 61 4.99 +/- 0.88 4.250% * 0.2725% (0.37 0.02 13.25) = 0.012% QD2 LEU 35 - HB3 LEU 61 9.07 +/- 0.60 0.044% * 0.2428% (0.33 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 555 (0.75, 1.77, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 158.8: O T QD1 LEU 61 - HB2 LEU 61 2.85 +/- 0.45 80.182% * 99.4847% (0.52 5.31 158.88) = 99.932% kept QG2 ILE 48 - HB2 LEU 61 4.13 +/- 1.04 19.672% * 0.2725% (0.37 0.02 13.25) = 0.067% QD2 LEU 35 - HB2 LEU 61 8.50 +/- 0.52 0.146% * 0.2428% (0.33 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.82, 1.77, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.506, support = 5.24, residual support = 158.8: O QD2 LEU 61 - HB2 LEU 61 2.56 +/- 0.48 63.925% * 99.0375% (0.51 5.25 158.88) = 99.925% kept T QD2 LEU 28 - HB2 LEU 61 2.87 +/- 0.48 35.763% * 0.1314% (0.18 0.02 18.08) = 0.074% QG2 ILE 79 - HB2 LEU 61 7.73 +/- 0.42 0.125% * 0.1583% (0.21 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LEU 61 8.17 +/- 0.70 0.068% * 0.2181% (0.29 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 61 10.47 +/- 0.51 0.021% * 0.1446% (0.19 0.02 0.02) = 0.000% QD2 LEU 7 - HB2 LEU 61 9.99 +/- 0.38 0.023% * 0.1071% (0.14 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 9.98 +/- 0.46 0.028% * 0.0675% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 61 9.77 +/- 0.62 0.032% * 0.0594% (0.08 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 61 11.01 +/- 0.65 0.015% * 0.0762% (0.10 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 61 - QD2 LEU 61 Peak unassigned. Peak 560 (1.25, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (1.55, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 562 (4.65, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 4.9, residual support = 158.8: O QD2 LEU 61 - QD1 LEU 61 2.07 +/- 0.06 67.788% * 99.0797% (0.93 4.90 158.88) = 99.926% kept QD2 LEU 28 - QD1 LEU 61 2.60 +/- 0.66 31.191% * 0.1531% (0.35 0.02 18.08) = 0.071% HG LEU 71 - QD1 LEU 61 5.19 +/- 1.19 0.758% * 0.2146% (0.49 0.02 0.02) = 0.002% QG2 ILE 79 - QD1 LEU 61 5.96 +/- 1.09 0.176% * 0.1531% (0.35 0.02 0.02) = 0.000% QD2 LEU 7 - QD1 LEU 61 6.69 +/- 0.40 0.060% * 0.1259% (0.29 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 61 8.48 +/- 1.36 0.018% * 0.0629% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - QD1 LEU 61 10.54 +/- 0.83 0.004% * 0.1391% (0.32 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 10.42 +/- 1.31 0.005% * 0.0714% (0.16 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.24, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.932, support = 5.31, residual support = 158.9: O T HB3 LEU 61 - QD1 LEU 61 2.43 +/- 0.23 97.438% * 99.1848% (0.93 5.31 158.88) = 99.995% kept HG LEU 50 - QD1 LEU 61 5.05 +/- 0.67 1.980% * 0.1548% (0.39 0.02 7.24) = 0.003% HG LEU 31 - QD1 LEU 61 6.38 +/- 1.11 0.512% * 0.2284% (0.57 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 61 8.77 +/- 0.94 0.066% * 0.2486% (0.62 0.02 0.02) = 0.000% QG2 THR 85 - QD1 LEU 61 13.65 +/- 1.11 0.004% * 0.1833% (0.46 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.31, residual support = 158.9: O HG LEU 61 - QD1 LEU 61 2.10 +/- 0.02 99.330% * 98.0689% (0.89 5.31 158.88) = 99.998% kept HB3 LYS+ 58 - QD1 LEU 61 5.57 +/- 1.00 0.596% * 0.2348% (0.57 0.02 0.02) = 0.001% QD LYS+ 69 - QD1 LEU 61 8.52 +/- 0.99 0.029% * 0.2987% (0.72 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 61 8.77 +/- 0.94 0.024% * 0.3362% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 69 - QD1 LEU 61 10.07 +/- 1.00 0.010% * 0.3874% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD1 LEU 61 11.74 +/- 1.36 0.004% * 0.3697% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 34 - QD1 LEU 61 11.97 +/- 1.25 0.004% * 0.0975% (0.23 0.02 0.02) = 0.000% QD LYS+ 21 - QD1 LEU 61 11.94 +/- 0.72 0.003% * 0.0603% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 54.02 +/- 6.61 0.000% * 0.1467% (0.35 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 567 (1.77, 0.75, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.939, support = 5.31, residual support = 158.7: O T HB2 LEU 61 - QD1 LEU 61 2.85 +/- 0.45 46.948% * 98.1754% (0.94 5.31 158.88) = 99.869% kept QD1 LEU 71 - QD1 LEU 61 4.15 +/- 1.39 21.027% * 0.1657% (0.42 0.02 0.02) = 0.075% HB3 LEU 71 - QD1 LEU 61 3.73 +/- 1.19 29.923% * 0.0731% (0.19 0.02 0.02) = 0.047% HB3 LYS+ 58 - QD1 LEU 61 5.57 +/- 1.00 1.937% * 0.1878% (0.48 0.02 0.02) = 0.008% HB3 LYS+ 66 - QD1 LEU 61 8.97 +/- 1.20 0.045% * 0.3411% (0.87 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 61 8.53 +/- 0.67 0.051% * 0.1387% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - QD1 LEU 61 8.77 +/- 0.94 0.049% * 0.0982% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD1 LEU 61 12.28 +/- 1.41 0.007% * 0.3495% (0.89 0.02 0.02) = 0.000% QB GLU- 3 - QD1 LEU 61 12.60 +/- 0.54 0.005% * 0.2538% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD1 LEU 61 11.92 +/- 1.40 0.008% * 0.0647% (0.16 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 61 32.78 +/- 6.42 0.000% * 0.1519% (0.39 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) HA LEU 35 - HA LEU 35 (0.15) Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 5.6, residual support = 181.8: T QD2 LEU 71 - HA LEU 71 2.75 +/- 0.62 86.395% * 97.6096% (0.27 5.61 181.81) = 99.972% kept QB ALA 81 - HA LEU 35 4.06 +/- 0.18 12.688% * 0.1616% (0.13 0.02 0.02) = 0.024% HB3 LEU 50 - HA LEU 71 7.17 +/- 0.52 0.484% * 0.3482% (0.27 0.02 0.02) = 0.002% T QD2 LEU 71 - HA MET 26 8.15 +/- 0.29 0.235% * 0.3084% (0.24 0.02 0.02) = 0.001% T QD2 LEU 71 - HA LEU 35 12.11 +/- 0.78 0.025% * 0.3862% (0.30 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 35 8.81 +/- 0.25 0.119% * 0.0803% (0.06 0.02 0.02) = 0.000% HB3 LEU 50 - HA LEU 35 12.70 +/- 0.54 0.014% * 0.3862% (0.30 0.02 0.02) = 0.000% HB3 LEU 50 - HA MET 26 13.87 +/- 0.51 0.008% * 0.3084% (0.24 0.02 0.02) = 0.000% QB ALA 81 - HA LEU 71 13.24 +/- 0.39 0.011% * 0.1457% (0.11 0.02 0.02) = 0.000% QB ALA 81 - HA MET 26 13.12 +/- 0.28 0.011% * 0.1291% (0.10 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 14.57 +/- 0.28 0.006% * 0.0724% (0.06 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 26 15.88 +/- 0.37 0.004% * 0.0641% (0.05 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 6.31, residual support = 181.8: O T QD2 LEU 71 - HB3 LEU 71 2.38 +/- 0.44 99.001% * 99.4430% (0.95 6.31 181.81) = 99.997% kept HB3 LEU 50 - HB3 LEU 71 5.67 +/- 0.47 0.976% * 0.3151% (0.95 0.02 0.02) = 0.003% QB ALA 81 - HB3 LEU 71 11.32 +/- 0.34 0.016% * 0.1800% (0.54 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 71 12.90 +/- 0.31 0.007% * 0.0619% (0.19 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 573 (0.83, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 6.29, residual support = 181.8: O T HG LEU 71 - HB3 LEU 71 2.78 +/- 0.27 86.659% * 98.3779% (0.94 6.29 181.81) = 99.973% kept QD2 LEU 61 - HB3 LEU 71 4.56 +/- 0.93 12.235% * 0.1806% (0.54 0.02 0.02) = 0.026% QD1 LEU 68 - HB3 LEU 71 5.85 +/- 0.45 1.009% * 0.0796% (0.24 0.02 44.21) = 0.001% QG2 ILE 79 - HB3 LEU 71 9.39 +/- 0.40 0.062% * 0.2861% (0.86 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 71 12.49 +/- 1.21 0.013% * 0.1553% (0.47 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 71 12.84 +/- 0.40 0.010% * 0.1935% (0.58 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 71 16.06 +/- 0.73 0.003% * 0.2768% (0.83 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 71 15.27 +/- 0.64 0.004% * 0.1806% (0.54 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 71 15.69 +/- 0.46 0.003% * 0.2064% (0.62 0.02 0.02) = 0.000% T QD2 LEU 37 - HB3 LEU 71 15.87 +/- 0.72 0.003% * 0.0631% (0.19 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.75, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.947, support = 5.19, residual support = 181.7: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 87.661% * 97.7560% (0.95 5.19 181.81) = 99.950% kept O QD1 LEU 71 - HB2 LEU 71 2.62 +/- 0.44 12.300% * 0.3508% (0.88 0.02 181.81) = 0.050% HB3 LYS+ 58 - HB2 LEU 71 7.86 +/- 0.92 0.014% * 0.2482% (0.62 0.02 0.02) = 0.000% HB2 LEU 61 - HB2 LEU 71 7.34 +/- 0.86 0.023% * 0.0948% (0.24 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 71 11.93 +/- 0.37 0.001% * 0.3668% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 14.85 +/- 1.14 0.000% * 0.3725% (0.94 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 12.80 +/- 0.30 0.001% * 0.1218% (0.31 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 17.38 +/- 0.52 0.000% * 0.3296% (0.83 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 42.06 +/- 8.13 0.000% * 0.3595% (0.90 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 6.28, residual support = 181.8: O T QD2 LEU 71 - HB2 LEU 71 2.86 +/- 0.19 98.332% * 99.4023% (0.95 6.28 181.81) = 99.995% kept HB3 LEU 50 - HB2 LEU 71 5.87 +/- 0.70 1.628% * 0.3165% (0.95 0.02 0.02) = 0.005% QB ALA 81 - HB2 LEU 71 11.35 +/- 0.41 0.027% * 0.2179% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 12.80 +/- 0.30 0.013% * 0.0634% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 576 (0.83, 1.94, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 6.27, residual support = 181.8: O T HG LEU 71 - HB2 LEU 71 2.52 +/- 0.31 93.691% * 98.3727% (0.94 6.27 181.81) = 99.989% kept QD2 LEU 61 - HB2 LEU 71 4.94 +/- 0.89 5.072% * 0.1812% (0.54 0.02 0.02) = 0.010% QD1 LEU 68 - HB2 LEU 71 5.31 +/- 0.49 1.165% * 0.0798% (0.24 0.02 44.21) = 0.001% QG2 ILE 79 - HB2 LEU 71 9.23 +/- 0.27 0.048% * 0.2871% (0.86 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 71 12.23 +/- 1.19 0.010% * 0.1558% (0.47 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 71 12.72 +/- 0.35 0.007% * 0.1941% (0.58 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 71 15.68 +/- 0.89 0.002% * 0.1812% (0.54 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 71 16.49 +/- 0.71 0.002% * 0.2777% (0.83 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 71 15.80 +/- 0.48 0.002% * 0.2071% (0.62 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 15.69 +/- 0.66 0.002% * 0.0633% (0.19 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 5.19, residual support = 181.8: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.998% * 99.0691% (0.95 5.19 181.81) = 100.000% kept HG3 PRO 23 - HB3 LEU 71 12.04 +/- 0.71 0.001% * 0.0954% (0.24 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LEU 71 13.79 +/- 0.75 0.000% * 0.1436% (0.36 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 16.13 +/- 0.41 0.000% * 0.2013% (0.50 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 15.40 +/- 0.63 0.000% * 0.0954% (0.24 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LEU 71 19.34 +/- 0.68 0.000% * 0.3196% (0.80 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LEU 71 22.50 +/- 3.14 0.000% * 0.0757% (0.19 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 5.0, residual support = 181.8: O HA LEU 71 - HB2 LEU 71 2.88 +/- 0.24 99.848% * 98.2669% (0.88 5.00 181.81) = 100.000% kept HA MET 26 - HB2 LEU 71 9.71 +/- 0.61 0.088% * 0.4109% (0.92 0.02 0.02) = 0.000% HA GLU- 3 - HB2 LEU 71 11.97 +/- 0.69 0.025% * 0.1598% (0.36 0.02 0.02) = 0.000% HB THR 62 - HB2 LEU 71 11.19 +/- 0.77 0.030% * 0.1062% (0.24 0.02 2.13) = 0.000% HA LEU 35 - HB2 LEU 71 14.06 +/- 0.34 0.008% * 0.1598% (0.36 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 71 27.62 +/- 2.64 0.000% * 0.4109% (0.92 0.02 0.02) = 0.000% HA GLU- 101 - HB2 LEU 71 31.95 +/- 4.71 0.000% * 0.2925% (0.66 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 22.42 +/- 0.66 0.000% * 0.0746% (0.17 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 68.50 +/- 9.17 0.000% * 0.1184% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 4.93, residual support = 181.8: O HA LEU 71 - HB3 LEU 71 2.57 +/- 0.26 99.922% * 98.5061% (0.94 4.93 181.81) = 100.000% kept HA MET 26 - HB3 LEU 71 10.32 +/- 0.64 0.039% * 0.3657% (0.86 0.02 0.02) = 0.000% HB THR 62 - HB3 LEU 71 10.51 +/- 0.74 0.023% * 0.1391% (0.33 0.02 2.13) = 0.000% HA GLU- 3 - HB3 LEU 71 12.84 +/- 0.90 0.012% * 0.1134% (0.27 0.02 0.02) = 0.000% HA LEU 35 - HB3 LEU 71 14.23 +/- 0.40 0.004% * 0.1985% (0.47 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 71 26.96 +/- 3.13 0.000% * 0.3657% (0.86 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 31.69 +/- 4.86 0.000% * 0.2309% (0.54 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 68.34 +/- 9.45 0.000% * 0.0807% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 6.93, residual support = 181.8: O T QD2 LEU 71 - HG LEU 71 2.12 +/- 0.01 99.958% * 99.4926% (0.98 6.93 181.81) = 100.000% kept T HB3 LEU 50 - HG LEU 71 8.05 +/- 0.66 0.038% * 0.2871% (0.98 0.02 0.02) = 0.000% QB ALA 81 - HG LEU 71 12.24 +/- 0.60 0.003% * 0.1640% (0.56 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 71 14.35 +/- 0.52 0.001% * 0.0564% (0.19 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 582 (1.75, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.952, support = 5.62, residual support = 181.7: O QD1 LEU 71 - HG LEU 71 2.12 +/- 0.01 81.104% * 97.7392% (0.95 5.63 181.81) = 99.919% kept O T HB3 LEU 71 - HG LEU 71 2.78 +/- 0.27 18.445% * 0.3475% (0.95 0.02 181.81) = 0.081% HB3 LYS+ 66 - HG LEU 71 5.45 +/- 0.57 0.411% * 0.0556% (0.15 0.02 23.90) = 0.000% T HB2 LEU 61 - HG LEU 71 8.17 +/- 0.70 0.028% * 0.1111% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 71 10.07 +/- 0.83 0.008% * 0.2310% (0.63 0.02 0.02) = 0.000% QB ARG+ 78 - HG LEU 71 13.82 +/- 0.55 0.001% * 0.3569% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 14.20 +/- 0.95 0.001% * 0.3406% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 71 14.35 +/- 0.52 0.001% * 0.1138% (0.31 0.02 0.02) = 0.000% T HB2 LEU 37 - HG LEU 71 17.12 +/- 0.46 0.000% * 0.2883% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 15.91 +/- 0.69 0.000% * 0.0631% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 42.44 +/- 8.77 0.000% * 0.3529% (0.97 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 6.27, residual support = 181.8: O T HB2 LEU 71 - HG LEU 71 2.52 +/- 0.31 99.969% * 99.2212% (0.98 6.27 181.81) = 100.000% kept HG3 PRO 23 - HG LEU 71 10.44 +/- 0.32 0.025% * 0.0888% (0.27 0.02 0.02) = 0.000% T HB2 MET 46 - HG LEU 71 16.78 +/- 0.66 0.002% * 0.1808% (0.56 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 15.58 +/- 0.79 0.003% * 0.0888% (0.27 0.02 0.02) = 0.000% HB3 GLN 56 - HG LEU 71 16.23 +/- 0.74 0.002% * 0.1089% (0.34 0.02 0.02) = 0.000% HB3 GLU- 19 - HG LEU 71 20.04 +/- 0.63 0.000% * 0.2557% (0.79 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 23.73 +/- 2.91 0.000% * 0.0559% (0.17 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 5.6, residual support = 181.8: O HA LEU 71 - HG LEU 71 3.43 +/- 0.32 99.230% * 98.6821% (0.97 5.60 181.81) = 99.998% kept HA MET 26 - HG LEU 71 8.33 +/- 0.26 0.580% * 0.3226% (0.89 0.02 0.02) = 0.002% HB THR 62 - HG LEU 71 11.21 +/- 0.41 0.095% * 0.1227% (0.34 0.02 2.13) = 0.000% HA GLU- 3 - HG LEU 71 11.66 +/- 0.30 0.073% * 0.1000% (0.27 0.02 0.02) = 0.000% HA LEU 35 - HG LEU 71 14.54 +/- 0.49 0.021% * 0.1751% (0.48 0.02 0.02) = 0.000% HA GLU- 94 - HG LEU 71 28.43 +/- 2.92 0.001% * 0.3226% (0.89 0.02 0.02) = 0.000% HA GLU- 101 - HG LEU 71 32.19 +/- 5.49 0.001% * 0.2037% (0.56 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 68.83 +/- 9.80 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 6.93, residual support = 181.8: O T HG LEU 71 - QD2 LEU 71 2.12 +/- 0.01 95.695% * 98.4769% (0.98 6.93 181.81) = 99.993% kept QD2 LEU 61 - QD2 LEU 71 4.43 +/- 1.03 3.780% * 0.1508% (0.52 0.02 0.02) = 0.006% QD1 LEU 68 - QD2 LEU 71 5.29 +/- 0.54 0.487% * 0.0797% (0.27 0.02 44.21) = 0.000% QG2 ILE 79 - QD2 LEU 71 8.79 +/- 0.63 0.021% * 0.2646% (0.91 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 71 11.37 +/- 0.73 0.004% * 0.1854% (0.64 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 71 11.16 +/- 1.03 0.005% * 0.1508% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 71 13.23 +/- 0.66 0.002% * 0.2571% (0.88 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 71 12.68 +/- 0.52 0.002% * 0.1739% (0.60 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 71 13.13 +/- 0.76 0.002% * 0.1969% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 12.94 +/- 0.96 0.002% * 0.0638% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.554, support = 3.43, residual support = 108.1: O QD1 LEU 71 - QD2 LEU 71 2.09 +/- 0.03 62.250% * 46.4698% (0.93 5.77 181.81) = 59.436% kept O T HB3 LEU 71 - QD2 LEU 71 2.38 +/- 0.44 37.495% * 52.6547% (0.97 6.31 181.81) = 40.564% HB2 LEU 61 - QD2 LEU 71 5.51 +/- 0.58 0.224% * 0.0473% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 71 7.94 +/- 0.78 0.024% * 0.1102% (0.64 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 71 11.73 +/- 0.54 0.002% * 0.1669% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD2 LEU 71 12.21 +/- 1.14 0.002% * 0.1643% (0.95 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 71 12.03 +/- 0.54 0.002% * 0.0542% (0.31 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 14.18 +/- 0.73 0.001% * 0.1422% (0.82 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 14.06 +/- 0.77 0.001% * 0.0263% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 71 34.86 +/- 7.54 0.000% * 0.1643% (0.95 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.823, support = 6.28, residual support = 181.7: O T HB2 LEU 71 - QD2 LEU 71 2.86 +/- 0.19 79.444% * 98.8248% (0.82 6.28 181.81) = 99.959% kept T HB2 LYS+ 66 - QD2 LEU 71 3.80 +/- 0.54 20.495% * 0.1549% (0.41 0.02 23.90) = 0.040% HB3 LYS+ 33 - QD2 LEU 71 10.40 +/- 0.72 0.040% * 0.0839% (0.22 0.02 0.02) = 0.000% HB3 GLN 56 - QD2 LEU 71 13.49 +/- 0.60 0.008% * 0.2879% (0.75 0.02 0.02) = 0.000% HB2 MET 46 - QD2 LEU 71 13.04 +/- 0.67 0.010% * 0.0745% (0.20 0.02 0.02) = 0.000% HB3 GLU- 19 - QD2 LEU 71 17.54 +/- 0.79 0.002% * 0.3759% (0.98 0.02 0.02) = 0.000% QB GLU- 94 - QD2 LEU 71 18.39 +/- 2.66 0.002% * 0.1982% (0.52 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 5.61, residual support = 181.8: T HA LEU 71 - QD2 LEU 71 2.75 +/- 0.62 99.176% * 98.3691% (0.88 5.61 181.81) = 99.998% kept T HA MET 26 - QD2 LEU 71 8.15 +/- 0.29 0.300% * 0.3835% (0.97 0.02 0.02) = 0.001% HB THR 62 - QD2 LEU 71 7.60 +/- 0.35 0.456% * 0.0871% (0.22 0.02 2.13) = 0.000% HA GLU- 3 - QD2 LEU 71 11.58 +/- 0.29 0.030% * 0.1609% (0.41 0.02 0.02) = 0.000% T HA LEU 35 - QD2 LEU 71 12.11 +/- 0.78 0.033% * 0.1335% (0.34 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 71 25.98 +/- 4.78 0.002% * 0.2841% (0.72 0.02 0.02) = 0.000% HA GLU- 94 - QD2 LEU 71 22.18 +/- 2.72 0.001% * 0.3835% (0.97 0.02 0.02) = 0.000% HB THR 85 - QD2 LEU 71 17.90 +/- 0.75 0.003% * 0.0774% (0.20 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 56.65 +/- 8.43 0.000% * 0.1208% (0.30 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 591 (1.76, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 71 - QD1 LEU 71 Peak unassigned. Peak 592 (1.06, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 593 (0.83, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 594 (4.25, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.234, support = 6.86, residual support = 44.2: T HG LEU 71 - HA LEU 68 2.38 +/- 0.58 86.576% * 93.7282% (0.23 6.87 44.21) = 99.874% kept QD1 LEU 68 - HA LEU 68 3.70 +/- 0.13 11.464% * 0.7997% (0.69 0.02 150.17) = 0.113% T QD1 LEU 50 - HA LEU 68 5.51 +/- 0.57 0.976% * 0.6403% (0.55 0.02 0.02) = 0.008% QD1 LEU 7 - HA LEU 68 5.98 +/- 0.55 0.914% * 0.4527% (0.39 0.02 0.02) = 0.005% QG2 ILE 79 - HA LEU 68 9.02 +/- 0.32 0.047% * 0.3892% (0.33 0.02 0.02) = 0.000% QD1 ILE 9 - HA LEU 68 11.61 +/- 1.03 0.011% * 0.7172% (0.62 0.02 0.02) = 0.000% QG2 ILE 9 - HA LEU 68 12.45 +/- 0.28 0.006% * 0.6403% (0.55 0.02 0.02) = 0.000% QD2 LEU 37 - HA LEU 68 14.80 +/- 0.61 0.002% * 0.7926% (0.68 0.02 0.02) = 0.000% T QG2 VAL 39 - HA LEU 68 15.79 +/- 0.37 0.002% * 0.6111% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HA LEU 68 16.53 +/- 0.66 0.001% * 0.6679% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HA LEU 68 17.39 +/- 0.53 0.001% * 0.4207% (0.36 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 68 52.34 +/- 7.09 0.000% * 0.1400% (0.12 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 4.95, residual support = 150.2: T QD2 LEU 68 - HA LEU 68 1.98 +/- 0.17 99.848% * 99.4885% (0.65 4.95 150.17) = 100.000% kept QB ALA 24 - HA LEU 68 6.14 +/- 0.25 0.138% * 0.0947% (0.15 0.02 29.10) = 0.000% QD1 LEU 35 - HA LEU 68 8.80 +/- 0.28 0.014% * 0.4169% (0.67 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 5.31, residual support = 150.2: O T HB3 LEU 68 - HA LEU 68 2.87 +/- 0.17 99.871% * 97.7221% (0.60 5.31 150.17) = 100.000% kept QG2 THR 2 - HA LEU 68 10.88 +/- 0.98 0.037% * 0.4092% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LEU 68 12.03 +/- 0.23 0.019% * 0.4240% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LEU 68 10.78 +/- 0.88 0.045% * 0.1057% (0.17 0.02 0.98) = 0.000% HG3 ARG+ 78 - HA LEU 68 14.26 +/- 0.49 0.007% * 0.3678% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 68 13.00 +/- 0.29 0.012% * 0.1399% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LEU 68 14.78 +/- 0.38 0.006% * 0.2401% (0.39 0.02 0.02) = 0.000% QG2 THR 11 - HA LEU 68 16.52 +/- 0.62 0.003% * 0.1901% (0.31 0.02 0.02) = 0.000% QG2 THR 14 - HA LEU 68 18.90 +/- 1.35 0.001% * 0.4011% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.19, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.685, support = 5.3, residual support = 150.0: O T HB2 LEU 68 - HA LEU 68 2.60 +/- 0.30 77.215% * 96.6042% (0.69 5.31 150.17) = 99.891% kept O T HG LEU 68 - HA LEU 68 3.36 +/- 0.26 22.462% * 0.3570% (0.67 0.02 150.17) = 0.107% HB2 MET 26 - HA LEU 68 7.01 +/- 0.58 0.228% * 0.3570% (0.67 0.02 43.56) = 0.001% HG2 GLU- 3 - HA LEU 68 11.54 +/- 1.90 0.022% * 0.3445% (0.65 0.02 0.02) = 0.000% HG3 GLU- 3 - HA LEU 68 11.62 +/- 1.37 0.016% * 0.3445% (0.65 0.02 0.02) = 0.000% HB ILE 48 - HA LEU 68 9.71 +/- 0.86 0.035% * 0.1367% (0.26 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 10.61 +/- 0.22 0.018% * 0.0493% (0.09 0.02 0.02) = 0.000% HB2 GLU- 36 - HA LEU 68 15.52 +/- 1.02 0.002% * 0.2209% (0.42 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 68 18.30 +/- 0.91 0.001% * 0.3642% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 16.69 +/- 0.63 0.001% * 0.1633% (0.31 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 24.03 +/- 0.54 0.000% * 0.3570% (0.67 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 26.97 +/- 3.58 0.000% * 0.3445% (0.65 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 29.55 +/- 4.46 0.000% * 0.3570% (0.67 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.577, support = 4.9, residual support = 150.2: O T HA LEU 68 - HG LEU 68 3.36 +/- 0.26 96.740% * 97.1981% (0.58 4.90 150.17) = 99.986% kept HB3 SER 67 - HG LEU 68 6.67 +/- 0.99 3.192% * 0.4160% (0.60 0.02 26.84) = 0.014% HA LYS+ 33 - HG LEU 68 11.99 +/- 0.22 0.049% * 0.1882% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HG LEU 68 17.46 +/- 1.00 0.005% * 0.3970% (0.58 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 68 16.42 +/- 0.59 0.007% * 0.1575% (0.23 0.02 0.02) = 0.000% HB THR 41 - HG LEU 68 19.32 +/- 0.99 0.003% * 0.3764% (0.55 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 68 20.76 +/- 1.07 0.002% * 0.3970% (0.58 0.02 0.02) = 0.000% QB SER 95 - HG LEU 68 26.16 +/- 2.99 0.001% * 0.3764% (0.55 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 68 21.93 +/- 1.51 0.001% * 0.0735% (0.11 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 68 43.95 +/- 7.85 0.000% * 0.4197% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.87, 0.85, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.441, support = 0.0191, residual support = 0.0191: T HA LEU 68 - QD1 LEU 50 5.51 +/- 0.57 95.005% * 12.4118% (0.46 0.02 0.02) = 95.507% kept HB3 SER 67 - QD1 LEU 50 9.68 +/- 0.73 3.241% * 13.0047% (0.48 0.02 0.02) = 3.414% T HA VAL 39 - QD1 LEU 50 14.93 +/- 0.76 0.324% * 12.4118% (0.46 0.02 0.02) = 0.326% HA LYS+ 33 - QD1 LEU 50 13.21 +/- 0.46 0.609% * 5.8825% (0.22 0.02 0.02) = 0.290% HB THR 41 - QD1 LEU 50 16.59 +/- 1.00 0.166% * 11.7672% (0.44 0.02 0.02) = 0.158% HA VAL 38 - QD1 LEU 50 15.30 +/- 0.81 0.277% * 4.9244% (0.18 0.02 0.02) = 0.110% HB3 SER 45 - QD1 LEU 50 17.58 +/- 0.33 0.107% * 12.4118% (0.46 0.02 0.02) = 0.108% QB SER 95 - QD1 LEU 50 21.00 +/- 2.34 0.045% * 11.7672% (0.44 0.02 0.02) = 0.043% HD2 PRO 17 - QD1 LEU 50 15.96 +/- 1.18 0.224% * 2.2979% (0.09 0.02 0.02) = 0.042% HA1 GLY 108 - QD1 LEU 50 36.52 +/- 5.54 0.003% * 13.1208% (0.49 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 9 structures by 0.26 A, eliminated. Peak unassigned. Peak 604 (2.19, 0.85, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.217, support = 0.0102, residual support = 0.0102: T HB2 LEU 68 - QD1 LEU 50 5.36 +/- 0.70 48.513% * 8.9171% (0.42 0.02 0.02) = 51.162% kept T HG LEU 68 - QD1 LEU 50 5.97 +/- 1.46 38.237% * 9.7244% (0.46 0.02 0.02) = 43.976% T HB2 MET 26 - QD1 LEU 50 9.47 +/- 0.42 1.370% * 9.7244% (0.46 0.02 0.02) = 1.576% HB ILE 48 - QD1 LEU 50 7.42 +/- 0.72 6.946% * 1.5861% (0.08 0.02 0.02) = 1.303% HG2 GLN 49 - QD1 LEU 50 8.19 +/- 0.45 3.531% * 1.8003% (0.09 0.02 67.35) = 0.752% HG3 GLU- 19 - QD1 LEU 50 12.82 +/- 1.55 0.323% * 8.9171% (0.42 0.02 0.02) = 0.340% HG3 GLU- 3 - QD1 LEU 50 12.71 +/- 0.90 0.234% * 10.0764% (0.48 0.02 0.02) = 0.278% HG2 GLU- 3 - QD1 LEU 50 12.88 +/- 1.42 0.234% * 10.0764% (0.48 0.02 0.02) = 0.278% HG2 PRO 23 - QD1 LEU 50 12.11 +/- 0.35 0.299% * 3.5066% (0.17 0.02 0.02) = 0.124% HG3 GLU- 36 - QD1 LEU 50 14.92 +/- 0.61 0.090% * 7.8562% (0.37 0.02 0.02) = 0.083% HB2 GLU- 36 - QD1 LEU 50 13.67 +/- 0.84 0.164% * 3.1729% (0.15 0.02 0.02) = 0.061% QG GLU- 89 - QD1 LEU 50 16.93 +/- 0.72 0.044% * 9.7244% (0.46 0.02 0.02) = 0.051% QG GLU- 98 - QD1 LEU 50 22.09 +/- 1.98 0.010% * 7.0614% (0.34 0.02 0.02) = 0.008% QG GLU- 101 - QD1 LEU 50 24.21 +/- 2.82 0.006% * 7.8562% (0.37 0.02 0.02) = 0.006% Distance limit 4.46 A violated in 18 structures by 0.93 A, eliminated. Peak unassigned. Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 5.74, residual support = 150.2: O T HB3 LEU 68 - HG LEU 68 2.41 +/- 0.21 99.900% * 97.9701% (0.55 5.74 150.17) = 100.000% kept HB3 LYS+ 20 - HG LEU 68 9.52 +/- 0.71 0.034% * 0.3799% (0.61 0.02 0.02) = 0.000% QG2 THR 2 - HG LEU 68 10.56 +/- 1.04 0.015% * 0.3732% (0.60 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 68 13.19 +/- 1.81 0.006% * 0.3414% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG LEU 68 10.04 +/- 0.63 0.023% * 0.0848% (0.14 0.02 0.98) = 0.000% HG3 LYS+ 20 - HG LEU 68 12.30 +/- 0.78 0.007% * 0.2003% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 68 11.99 +/- 1.41 0.010% * 0.1265% (0.20 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 68 17.56 +/- 1.93 0.001% * 0.3674% (0.59 0.02 0.02) = 0.000% QG2 THR 11 - HG LEU 68 15.40 +/- 1.50 0.002% * 0.1565% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 606 (0.86, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 4.85, residual support = 150.1: O QD1 LEU 68 - HG LEU 68 2.10 +/- 0.01 92.035% * 97.2160% (0.60 4.85 150.17) = 99.977% kept QD1 LEU 7 - HG LEU 68 4.18 +/- 1.22 6.960% * 0.2615% (0.39 0.02 0.02) = 0.020% T QD1 LEU 50 - HG LEU 68 5.97 +/- 1.46 0.451% * 0.3507% (0.53 0.02 0.02) = 0.002% HG LEU 71 - HG LEU 68 5.27 +/- 0.65 0.469% * 0.1124% (0.17 0.02 44.21) = 0.001% QG2 ILE 79 - HG LEU 68 7.69 +/- 1.35 0.065% * 0.1662% (0.25 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 68 9.81 +/- 1.03 0.012% * 0.3377% (0.51 0.02 0.02) = 0.000% QG2 ILE 9 - HG LEU 68 10.92 +/- 1.09 0.005% * 0.2935% (0.44 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 68 13.02 +/- 0.73 0.002% * 0.4042% (0.61 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 14.63 +/- 0.95 0.001% * 0.2777% (0.42 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 16.40 +/- 1.54 0.000% * 0.3089% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 17.36 +/- 0.91 0.000% * 0.1812% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 51.60 +/- 6.52 0.000% * 0.0900% (0.14 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 5.47, residual support = 150.2: O T QD2 LEU 68 - HG LEU 68 2.11 +/- 0.01 99.613% * 99.5616% (0.59 5.47 150.17) = 99.999% kept QD1 LEU 35 - HG LEU 68 7.36 +/- 1.02 0.083% * 0.3638% (0.59 0.02 0.02) = 0.000% QB ALA 24 - HG LEU 68 5.80 +/- 0.67 0.304% * 0.0746% (0.12 0.02 29.10) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 608 (1.12, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.288, support = 0.0132, residual support = 0.0132: T HB3 LEU 68 - QD1 LEU 50 5.60 +/- 0.74 58.437% * 14.3980% (0.44 0.02 0.02) = 65.785% kept HG3 ARG+ 78 - QD1 LEU 50 7.19 +/- 1.01 17.109% * 14.3980% (0.44 0.02 2.29) = 19.260% QG2 THR 10 - QD1 LEU 50 7.16 +/- 0.77 16.099% * 5.3342% (0.16 0.02 0.02) = 6.714% HB3 LYS+ 20 - QD1 LEU 50 9.18 +/- 0.94 3.425% * 16.0187% (0.49 0.02 0.02) = 4.290% QG2 THR 2 - QD1 LEU 50 10.30 +/- 1.12 1.555% * 15.7365% (0.48 0.02 0.02) = 1.913% HG3 LYS+ 20 - QD1 LEU 50 11.16 +/- 1.10 1.094% * 8.4466% (0.26 0.02 0.02) = 0.723% QG2 THR 14 - QD1 LEU 50 12.81 +/- 1.58 0.509% * 15.4936% (0.47 0.02 0.02) = 0.617% QG2 THR 11 - QD1 LEU 50 11.41 +/- 0.74 0.860% * 6.6001% (0.20 0.02 0.02) = 0.444% HG3 LYS+ 32 - QD1 LEU 50 11.31 +/- 0.80 0.912% * 3.5743% (0.11 0.02 0.02) = 0.255% Distance limit 4.83 A violated in 16 structures by 0.85 A, eliminated. Peak unassigned. Peak 609 (0.60, 0.85, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.348, support = 0.0148, residual support = 0.0148: T QD2 LEU 68 - QD1 LEU 50 5.18 +/- 0.75 67.579% * 45.3502% (0.47 0.02 0.02) = 73.969% kept QD1 LEU 35 - QD1 LEU 50 6.59 +/- 0.66 21.555% * 45.3502% (0.47 0.02 0.02) = 23.593% QB ALA 24 - QD1 LEU 50 7.09 +/- 0.20 10.866% * 9.2996% (0.10 0.02 0.02) = 2.439% Distance limit 4.01 A violated in 18 structures by 1.18 A, eliminated. Peak unassigned. Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 5.05, residual support = 150.1: O QD1 LEU 68 - QD2 LEU 68 2.05 +/- 0.06 83.115% * 97.1634% (0.99 5.05 150.17) = 99.965% kept HG LEU 71 - QD2 LEU 68 2.93 +/- 0.53 14.972% * 0.1596% (0.41 0.02 44.21) = 0.030% QD1 LEU 7 - QD2 LEU 68 4.58 +/- 0.62 1.252% * 0.1889% (0.49 0.02 0.02) = 0.003% T QD1 LEU 50 - QD2 LEU 68 5.18 +/- 0.75 0.547% * 0.2819% (0.73 0.02 0.02) = 0.002% QG2 ILE 79 - QD2 LEU 68 6.73 +/- 0.47 0.076% * 0.2198% (0.57 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 68 8.62 +/- 0.74 0.017% * 0.3672% (0.95 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 68 9.26 +/- 0.39 0.010% * 0.3367% (0.87 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 68 10.61 +/- 0.51 0.004% * 0.3746% (0.97 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 68 11.77 +/- 0.36 0.002% * 0.3242% (0.84 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 68 12.86 +/- 0.77 0.001% * 0.3481% (0.90 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 68 13.59 +/- 0.38 0.001% * 0.2354% (0.61 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.72, residual support = 150.2: O T HB3 LEU 68 - QD2 LEU 68 3.09 +/- 0.13 98.596% * 98.0401% (0.92 5.72 150.17) = 99.998% kept HG3 LYS+ 32 - QD2 LEU 68 6.99 +/- 0.64 0.942% * 0.0735% (0.20 0.02 0.98) = 0.001% HB3 LYS+ 20 - QD2 LEU 68 8.87 +/- 0.20 0.182% * 0.3679% (0.99 0.02 0.02) = 0.001% QG2 THR 2 - QD2 LEU 68 9.96 +/- 0.76 0.097% * 0.3679% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD2 LEU 68 11.69 +/- 0.83 0.036% * 0.3426% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD2 LEU 68 11.04 +/- 0.35 0.049% * 0.1807% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 68 10.44 +/- 0.54 0.068% * 0.1242% (0.33 0.02 0.02) = 0.000% QG2 THR 14 - QD2 LEU 68 14.91 +/- 1.14 0.008% * 0.3638% (0.98 0.02 0.02) = 0.000% QG2 THR 11 - QD2 LEU 68 12.75 +/- 0.66 0.021% * 0.1393% (0.38 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.19, 0.59, 62.58 ppm): 13 chemical-shift based assignments, quality = 0.979, support = 5.47, residual support = 150.0: O T HG LEU 68 - QD2 LEU 68 2.11 +/- 0.01 80.309% * 96.6343% (0.98 5.47 150.17) = 99.909% kept O T HB2 LEU 68 - QD2 LEU 68 2.75 +/- 0.20 17.702% * 0.3602% (1.00 0.02 150.17) = 0.082% HB2 MET 26 - QD2 LEU 68 4.69 +/- 0.85 1.845% * 0.3531% (0.98 0.02 43.56) = 0.008% HB ILE 48 - QD2 LEU 68 6.93 +/- 0.78 0.084% * 0.1352% (0.38 0.02 0.02) = 0.000% HG2 GLU- 3 - QD2 LEU 68 10.05 +/- 1.43 0.012% * 0.3407% (0.95 0.02 0.02) = 0.000% HG3 GLU- 3 - QD2 LEU 68 10.12 +/- 0.91 0.008% * 0.3407% (0.95 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 68 7.84 +/- 0.50 0.033% * 0.0487% (0.14 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 10.93 +/- 0.87 0.005% * 0.2185% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 11.82 +/- 0.55 0.003% * 0.1615% (0.45 0.02 0.02) = 0.000% HG3 GLU- 19 - QD2 LEU 68 14.63 +/- 0.69 0.001% * 0.3602% (1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 19.20 +/- 0.58 0.000% * 0.3531% (0.98 0.02 0.02) = 0.000% QG GLU- 98 - QD2 LEU 68 21.07 +/- 3.00 0.000% * 0.3407% (0.95 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 23.15 +/- 3.73 0.000% * 0.3531% (0.98 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 150.2: T HA LEU 68 - QD2 LEU 68 1.98 +/- 0.17 99.631% * 97.3305% (0.98 4.95 150.17) = 99.998% kept HB3 SER 67 - QD2 LEU 68 5.23 +/- 0.30 0.354% * 0.4015% (1.00 0.02 26.84) = 0.001% HA LYS+ 33 - QD2 LEU 68 9.05 +/- 0.18 0.013% * 0.2112% (0.53 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 68 14.31 +/- 0.33 0.001% * 0.3601% (0.90 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 68 13.66 +/- 0.17 0.001% * 0.1800% (0.45 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 68 15.46 +/- 0.40 0.000% * 0.3354% (0.84 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 68 16.19 +/- 0.49 0.000% * 0.3936% (0.98 0.02 0.02) = 0.000% QB SER 95 - QD2 LEU 68 20.75 +/- 2.31 0.000% * 0.3354% (0.84 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 19.12 +/- 0.64 0.000% * 0.0543% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 68 36.12 +/- 6.94 0.000% * 0.3980% (0.99 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.931, support = 5.98, residual support = 150.1: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 85.682% * 96.9645% (0.93 5.98 150.17) = 99.945% kept O T HG LEU 68 - HB3 LEU 68 2.41 +/- 0.21 14.141% * 0.3222% (0.93 0.02 150.17) = 0.055% HB2 MET 26 - HB3 LEU 68 5.37 +/- 0.70 0.157% * 0.3222% (0.93 0.02 43.56) = 0.001% HG2 GLU- 3 - HB3 LEU 68 9.64 +/- 1.78 0.007% * 0.3137% (0.90 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 LEU 68 9.64 +/- 1.15 0.004% * 0.3137% (0.90 0.02 0.02) = 0.000% T HG2 PRO 23 - HB3 LEU 68 8.64 +/- 0.53 0.007% * 0.0502% (0.14 0.02 0.02) = 0.000% HB ILE 48 - HB3 LEU 68 10.79 +/- 1.03 0.002% * 0.1109% (0.32 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 LEU 68 16.14 +/- 0.89 0.000% * 0.3243% (0.93 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 15.88 +/- 1.02 0.000% * 0.1840% (0.53 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 16.86 +/- 0.67 0.000% * 0.1582% (0.45 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 24.32 +/- 0.73 0.000% * 0.3222% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 27.81 +/- 3.41 0.000% * 0.3001% (0.86 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 29.95 +/- 4.21 0.000% * 0.3137% (0.90 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 623 (0.86, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 5.37, residual support = 150.1: O QD1 LEU 68 - HB2 LEU 68 2.28 +/- 0.34 93.194% * 97.5068% (0.92 5.37 150.17) = 99.983% kept QD1 LEU 7 - HB2 LEU 68 4.37 +/- 0.35 3.421% * 0.2546% (0.64 0.02 0.02) = 0.010% T QD1 LEU 50 - HB2 LEU 68 5.36 +/- 0.70 1.627% * 0.3324% (0.84 0.02 0.02) = 0.006% HG LEU 71 - HB2 LEU 68 4.84 +/- 0.64 1.663% * 0.0924% (0.23 0.02 44.21) = 0.002% QG2 ILE 79 - HB2 LEU 68 8.07 +/- 0.51 0.066% * 0.1391% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 68 10.31 +/- 1.16 0.017% * 0.2968% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 68 11.51 +/- 0.52 0.008% * 0.2546% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 68 14.03 +/- 0.58 0.003% * 0.3698% (0.93 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 68 15.42 +/- 0.57 0.001% * 0.2397% (0.60 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 68 16.94 +/- 0.70 0.001% * 0.2691% (0.68 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 17.89 +/- 1.00 0.001% * 0.1524% (0.38 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 52.20 +/- 6.68 0.000% * 0.0924% (0.23 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 5.7, residual support = 150.2: O T QD2 LEU 68 - HB2 LEU 68 2.75 +/- 0.20 95.556% * 99.5792% (0.90 5.70 150.17) = 99.996% kept QB ALA 24 - HB2 LEU 68 4.96 +/- 0.50 4.278% * 0.0716% (0.18 0.02 29.10) = 0.003% QD1 LEU 35 - HB2 LEU 68 8.04 +/- 0.57 0.166% * 0.3492% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.86, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 5.44, residual support = 150.1: O QD1 LEU 68 - HB3 LEU 68 2.53 +/- 0.29 90.620% * 97.5394% (0.92 5.44 150.17) = 99.975% kept QD1 LEU 7 - HB3 LEU 68 4.40 +/- 0.47 5.704% * 0.2512% (0.64 0.02 0.02) = 0.016% T QD1 LEU 50 - HB3 LEU 68 5.60 +/- 0.74 1.896% * 0.3280% (0.84 0.02 0.02) = 0.007% HG LEU 71 - HB3 LEU 68 5.13 +/- 0.50 1.641% * 0.0912% (0.23 0.02 44.21) = 0.002% QG2 ILE 79 - HB3 LEU 68 8.41 +/- 0.56 0.100% * 0.1373% (0.35 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 68 10.58 +/- 0.98 0.023% * 0.2929% (0.75 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 LEU 68 11.87 +/- 0.38 0.010% * 0.2512% (0.64 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 68 14.32 +/- 0.72 0.003% * 0.3650% (0.93 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 68 15.89 +/- 0.40 0.002% * 0.2366% (0.60 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 17.51 +/- 0.88 0.001% * 0.2656% (0.68 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 18.45 +/- 0.52 0.001% * 0.1504% (0.38 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 52.49 +/- 6.61 0.000% * 0.0912% (0.23 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 5.72, residual support = 150.2: O T QD2 LEU 68 - HB3 LEU 68 3.09 +/- 0.13 85.885% * 99.5806% (0.90 5.72 150.17) = 99.988% kept QB ALA 24 - HB3 LEU 68 4.34 +/- 0.40 13.906% * 0.0714% (0.18 0.02 29.10) = 0.012% QD1 LEU 35 - HB3 LEU 68 8.47 +/- 0.34 0.208% * 0.3480% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.837, support = 5.31, residual support = 150.2: O T HA LEU 68 - HB3 LEU 68 2.87 +/- 0.17 98.393% * 97.2227% (0.84 5.31 150.17) = 99.993% kept HB3 SER 67 - HB3 LEU 68 5.93 +/- 0.47 1.593% * 0.3938% (0.90 0.02 26.84) = 0.007% HA LYS+ 33 - HB3 LEU 68 13.73 +/- 0.22 0.009% * 0.1531% (0.35 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 18.93 +/- 0.37 0.001% * 0.3999% (0.92 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 20.95 +/- 0.52 0.001% * 0.3860% (0.88 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 17.88 +/- 0.25 0.002% * 0.1259% (0.29 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 22.39 +/- 0.58 0.000% * 0.3659% (0.84 0.02 0.02) = 0.000% QB SER 95 - HB3 LEU 68 27.49 +/- 2.69 0.000% * 0.3860% (0.88 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 22.40 +/- 0.84 0.000% * 0.0908% (0.21 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 44.98 +/- 7.79 0.000% * 0.4044% (0.93 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 31.94 +/- 4.44 0.000% * 0.0715% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 5.3, residual support = 150.2: O T HA LEU 68 - HB2 LEU 68 2.60 +/- 0.30 97.716% * 97.5906% (0.93 5.31 150.17) = 99.991% kept HB3 SER 67 - HB2 LEU 68 6.19 +/- 0.96 2.274% * 0.3704% (0.93 0.02 26.84) = 0.009% HA LYS+ 33 - HB2 LEU 68 13.25 +/- 0.40 0.006% * 0.2102% (0.53 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 18.44 +/- 0.57 0.001% * 0.3220% (0.81 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 17.51 +/- 0.42 0.001% * 0.1807% (0.45 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 20.36 +/- 0.72 0.000% * 0.2972% (0.75 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 21.73 +/- 0.77 0.000% * 0.3679% (0.93 0.02 0.02) = 0.000% QB SER 95 - HB2 LEU 68 26.86 +/- 2.73 0.000% * 0.2972% (0.75 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 68 44.63 +/- 7.85 0.000% * 0.3638% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 5.0, residual support = 128.9: O T HA LEU 28 - HB3 LEU 28 2.53 +/- 0.15 99.995% * 99.2936% (0.81 5.00 128.91) = 100.000% kept HA GLU- 36 - HB3 LEU 28 13.42 +/- 0.52 0.005% * 0.3062% (0.62 0.02 0.02) = 0.000% QA GLY 87 - HB3 LEU 28 21.68 +/- 1.15 0.000% * 0.3209% (0.65 0.02 0.02) = 0.000% QA GLY 86 - HB3 LEU 28 20.72 +/- 1.21 0.000% * 0.0793% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.35, 2.09, 40.57 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 128.9: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 92.657% * 97.3221% (0.80 5.00 128.91) = 99.991% kept O HG LEU 28 - HB2 LEU 28 2.74 +/- 0.25 7.338% * 0.1104% (0.23 0.02 128.91) = 0.009% HB3 LEU 35 - HB2 LEU 28 10.73 +/- 0.32 0.002% * 0.2728% (0.56 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 12.21 +/- 0.35 0.001% * 0.2884% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 28 13.44 +/- 0.39 0.000% * 0.3666% (0.75 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 14.21 +/- 0.24 0.000% * 0.3651% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 14.63 +/- 0.27 0.000% * 0.3893% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 13.47 +/- 0.95 0.000% * 0.1355% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 14.52 +/- 0.66 0.000% * 0.1104% (0.23 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 40.34 +/- 9.17 0.000% * 0.3666% (0.75 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 70.55 +/- 8.86 0.000% * 0.2728% (0.56 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 128.9: O T HA LEU 28 - HB2 LEU 28 2.99 +/- 0.02 99.983% * 99.5237% (0.80 5.00 128.91) = 100.000% kept HA GLU- 36 - HB2 LEU 28 12.85 +/- 0.39 0.016% * 0.2299% (0.46 0.02 0.02) = 0.000% QA GLY 87 - HB2 LEU 28 21.12 +/- 0.85 0.001% * 0.2463% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 634 (0.79, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 128.9: O T QD2 LEU 28 - HB2 LEU 28 2.92 +/- 0.32 97.704% * 99.4566% (0.80 5.00 128.91) = 99.997% kept QD2 LEU 61 - HB2 LEU 28 5.90 +/- 0.63 2.234% * 0.1384% (0.28 0.02 18.08) = 0.003% QD2 LEU 7 - HB2 LEU 28 10.34 +/- 0.42 0.062% * 0.4050% (0.82 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.0, residual support = 128.9: O QD1 LEU 28 - HB3 LEU 28 2.54 +/- 0.33 100.000% *100.0000% (0.82 5.00 128.91) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 636 (0.79, 1.34, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 128.9: O T QD2 LEU 28 - HB3 LEU 28 2.72 +/- 0.43 97.032% * 99.4566% (0.80 5.00 128.91) = 99.996% kept QD2 LEU 61 - HB3 LEU 28 5.41 +/- 0.81 2.889% * 0.1384% (0.28 0.02 18.08) = 0.004% QD2 LEU 7 - HB3 LEU 28 9.21 +/- 0.57 0.079% * 0.4050% (0.82 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.0, residual support = 128.9: O QD1 LEU 28 - HB2 LEU 28 2.29 +/- 0.12 100.000% *100.0000% (0.82 5.00 128.91) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 4.99, residual support = 128.7: O T HB2 LEU 28 - HA LEU 28 2.99 +/- 0.02 48.388% * 98.8128% (0.73 5.00 128.91) = 99.848% kept HB2 LEU 31 - HA LEU 28 2.96 +/- 0.16 51.560% * 0.1406% (0.26 0.02 9.61) = 0.151% HB VAL 43 - HA LEU 28 9.81 +/- 0.61 0.041% * 0.3482% (0.64 0.02 0.02) = 0.000% HB VAL 38 - HA LEU 28 12.43 +/- 0.25 0.009% * 0.1406% (0.26 0.02 0.02) = 0.000% HG3 GLN 56 - HA LEU 28 20.09 +/- 0.39 0.001% * 0.4310% (0.80 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 28 18.39 +/- 0.48 0.001% * 0.1267% (0.23 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 640 (1.34, 3.96, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 5.0, residual support = 128.9: O HB3 LEU 28 - HA LEU 28 2.53 +/- 0.15 99.879% * 97.2043% (0.78 5.00 128.91) = 100.000% kept HB3 LEU 35 - HA LEU 28 8.97 +/- 0.29 0.052% * 0.4065% (0.81 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 28 9.80 +/- 0.38 0.031% * 0.1581% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 28 11.85 +/- 0.29 0.010% * 0.3888% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 28 11.78 +/- 0.66 0.011% * 0.2555% (0.51 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 28 12.60 +/- 0.28 0.007% * 0.3800% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 28 12.97 +/- 1.01 0.007% * 0.2893% (0.58 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 28 13.85 +/- 0.39 0.004% * 0.2555% (0.51 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 28 39.90 +/- 8.26 0.000% * 0.2555% (0.51 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 70.43 +/- 7.95 0.000% * 0.4065% (0.81 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.79, 3.96, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 5.0, residual support = 128.9: T QD2 LEU 28 - HA LEU 28 2.15 +/- 0.28 99.607% * 99.4566% (0.83 5.00 128.91) = 99.999% kept QD2 LEU 61 - HA LEU 28 5.84 +/- 0.50 0.352% * 0.1384% (0.29 0.02 18.08) = 0.000% QD2 LEU 7 - HA LEU 28 8.33 +/- 0.40 0.040% * 0.4050% (0.84 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 5.0, residual support = 128.9: QD1 LEU 28 - HA LEU 28 3.78 +/- 0.14 100.000% *100.0000% (0.84 5.00 128.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.51, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 28 - QD1 LEU 28 Peak unassigned. Peak 644 (0.80, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (1.36, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (2.09, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 647 (3.96, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.0, residual support = 128.9: O QD1 LEU 28 - QD2 LEU 28 2.06 +/- 0.06 100.000% *100.0000% (0.99 5.00 128.91) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 128.9: O T HB2 LEU 28 - QD2 LEU 28 2.92 +/- 0.32 74.625% * 99.0260% (0.97 5.00 128.91) = 99.971% kept HB2 LEU 31 - QD2 LEU 28 3.72 +/- 0.51 24.678% * 0.0812% (0.20 0.02 9.61) = 0.027% HB VAL 43 - QD2 LEU 28 7.04 +/- 0.87 0.482% * 0.2489% (0.61 0.02 0.02) = 0.002% HB2 LYS+ 34 - QD2 LEU 28 8.25 +/- 0.31 0.158% * 0.0812% (0.20 0.02 0.02) = 0.000% HB VAL 38 - QD2 LEU 28 10.16 +/- 0.30 0.045% * 0.0812% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - QD2 LEU 28 15.27 +/- 0.49 0.004% * 0.4095% (1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 28 13.84 +/- 0.55 0.007% * 0.0719% (0.18 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.0, residual support = 128.9: T HA LEU 28 - QD2 LEU 28 2.15 +/- 0.28 99.966% * 99.1438% (0.95 5.00 128.91) = 100.000% kept HA GLU- 36 - QD2 LEU 28 8.85 +/- 0.54 0.031% * 0.3637% (0.87 0.02 0.02) = 0.000% QA GLY 87 - QD2 LEU 28 15.80 +/- 0.83 0.001% * 0.3760% (0.90 0.02 0.02) = 0.000% QA GLY 86 - QD2 LEU 28 15.00 +/- 0.97 0.001% * 0.1166% (0.28 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 4.99, residual support = 128.6: O HB3 LEU 28 - QD2 LEU 28 2.72 +/- 0.43 22.789% * 97.3384% (1.00 5.00 128.91) = 99.761% kept O HG LEU 28 - QD2 LEU 28 2.11 +/- 0.02 77.048% * 0.0683% (0.18 0.02 128.91) = 0.237% HB3 LEU 35 - QD2 LEU 28 6.62 +/- 0.37 0.087% * 0.3259% (0.84 0.02 0.02) = 0.001% HB3 LEU 7 - QD2 LEU 28 7.85 +/- 0.41 0.030% * 0.2209% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD2 LEU 28 9.24 +/- 0.53 0.011% * 0.3125% (0.80 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 28 9.53 +/- 0.29 0.009% * 0.3558% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD2 LEU 28 9.94 +/- 0.38 0.007% * 0.3894% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD2 LEU 28 9.52 +/- 0.81 0.011% * 0.1899% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD2 LEU 28 9.96 +/- 0.62 0.008% * 0.1604% (0.41 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 28 32.42 +/- 6.78 0.000% * 0.3125% (0.80 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 28 57.77 +/- 6.55 0.000% * 0.3259% (0.84 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.37, 1.37, 27.31 ppm): 1 diagonal assignment: HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Reference assignment not found: HG LEU 28 - HG LEU 28 Peak 654 (0.51, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.291, support = 0.02, residual support = 0.02: QD1 LEU 28 - HG3 ARG+ 47 9.47 +/- 0.49 100.000% *100.0000% (0.29 0.02 0.02) = 100.000% kept Distance limit 5.43 A violated in 20 structures by 4.05 A, eliminated. Peak unassigned. Peak 655 (3.96, 1.37, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.12, support = 0.0108, residual support = 0.0108: QA GLY 87 - HG3 ARG+ 47 10.19 +/- 1.16 42.384% * 28.6949% (0.22 0.02 0.02) = 53.827% kept HA GLU- 36 - HG3 ARG+ 47 11.15 +/- 0.39 22.855% * 27.2651% (0.21 0.02 0.02) = 27.579% T HA LEU 28 - HG3 ARG+ 47 13.85 +/- 0.39 6.201% * 37.4642% (0.29 0.02 0.02) = 10.283% QA GLY 86 - HG3 ARG+ 47 10.86 +/- 0.55 28.560% * 6.5757% (0.05 0.02 0.02) = 8.312% Distance limit 5.50 A violated in 20 structures by 4.69 A, eliminated. Peak unassigned. Peak 656 (1.66, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG LEU 7 - HG LEU 7 Peak unassigned. Peak 657 (0.85, 0.85, 26.01 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.39) kept Reference assignment not found: QD1 LEU 68 - QD1 LEU 68 Peak 658 (0.87, 0.87, 26.34 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.70) kept Reference assignment not found: QD1 LEU 7 - QD1 LEU 7 Peak 659 (0.80, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.53, support = 0.0142, residual support = 0.399: QD2 LEU 7 - QD1 LEU 50 3.70 +/- 0.49 57.934% * 39.7690% (0.74 0.02 0.56) = 71.163% kept QD2 LEU 61 - QD1 LEU 50 3.98 +/- 0.28 37.105% * 19.7487% (0.37 0.02 7.24) = 22.633% QD2 LEU 28 - QD1 LEU 50 5.64 +/- 0.55 4.961% * 40.4823% (0.76 0.02 0.02) = 6.203% Distance limit 3.43 A violated in 9 structures by 0.31 A, eliminated. Peak unassigned. Peak 660 (1.66, 0.87, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.737, support = 0.427, residual support = 0.544: HG LEU 7 - QD1 LEU 50 4.26 +/- 1.51 59.658% * 75.3222% (0.76 0.44 0.56) = 97.072% kept HB3 LYS+ 58 - QD1 LEU 50 4.34 +/- 0.88 35.217% * 3.4209% (0.76 0.02 6.02) = 2.602% HB2 LEU 7 - QD1 LEU 50 5.88 +/- 0.93 4.018% * 3.2362% (0.72 0.02 0.56) = 0.281% QG2 THR 10 - QD1 LEU 50 7.16 +/- 0.77 1.001% * 1.9612% (0.44 0.02 0.02) = 0.042% HB2 ARG+ 47 - QD1 LEU 50 11.46 +/- 0.59 0.049% * 1.4064% (0.31 0.02 0.02) = 0.001% HG2 LYS+ 34 - QD1 LEU 50 12.57 +/- 0.81 0.029% * 0.8530% (0.19 0.02 0.02) = 0.001% HD3 LYS+ 34 - QD1 LEU 50 12.94 +/- 0.50 0.023% * 0.6770% (0.15 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 50 17.68 +/- 1.73 0.004% * 1.9368% (0.43 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 50 21.45 +/- 2.88 0.002% * 3.2362% (0.72 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 50 54.62 +/- 5.54 0.000% * 3.3908% (0.75 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 50 57.91 +/- 5.80 0.000% * 2.4842% (0.55 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 50 61.16 +/- 5.77 0.000% * 2.0750% (0.46 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 6 structures by 0.68 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 661 (1.37, 0.87, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.52, support = 0.0148, residual support = 0.416: T HB3 LEU 7 - QD1 LEU 50 4.82 +/- 0.92 55.054% * 16.5388% (0.70 0.02 0.56) = 74.184% kept HG LEU 28 - QD1 LEU 50 7.14 +/- 1.04 7.929% * 16.5388% (0.70 0.02 0.02) = 10.684% QG2 THR 10 - QD1 LEU 50 7.16 +/- 0.77 4.507% * 16.9970% (0.72 0.02 0.02) = 6.242% HB2 ARG+ 74 - QD1 LEU 50 5.46 +/- 0.49 25.853% * 2.4247% (0.10 0.02 0.02) = 5.107% HB3 LEU 28 - QD1 LEU 50 7.51 +/- 0.56 5.383% * 6.7242% (0.28 0.02 0.02) = 2.949% T HB2 LYS+ 20 - QD1 LEU 50 9.24 +/- 1.08 1.006% * 6.7242% (0.28 0.02 0.02) = 0.551% HG3 ARG+ 47 - QD1 LEU 50 11.80 +/- 0.19 0.266% * 13.0099% (0.55 0.02 0.02) = 0.282% QG LYS+ 109 - QD1 LEU 50 34.68 +/- 5.66 0.001% * 13.0099% (0.55 0.02 0.02) = 0.001% QG LYS+ 119 - QD1 LEU 50 57.92 +/- 5.93 0.000% * 8.0324% (0.34 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 9 structures by 0.47 A, eliminated. Peak unassigned. Peak 662 (1.65, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 663 (1.36, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 664 (5.15, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: HG LEU 31 - HG LEU 31 (0.61) kept Reference assignment not found: HG LEU 50 - HG LEU 50 Peak 666 (0.87, 1.26, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.439, support = 0.698, residual support = 1.88: QD1 LEU 68 - HG LEU 31 2.61 +/- 0.47 74.695% * 82.9988% (0.45 0.71 1.90) = 98.685% kept QD1 LEU 7 - HG LEU 31 3.27 +/- 0.54 23.933% * 3.3472% (0.64 0.02 0.02) = 1.275% QD1 ILE 9 - HG LEU 31 6.43 +/- 0.80 0.675% * 1.4039% (0.27 0.02 0.02) = 0.015% QD1 LEU 50 - HG LEU 31 6.86 +/- 0.83 0.281% * 3.3472% (0.64 0.02 0.02) = 0.015% QD2 LEU 37 - HG LEU 31 9.67 +/- 0.92 0.095% * 2.6097% (0.50 0.02 0.02) = 0.004% QG2 ILE 9 - HG LEU 31 7.54 +/- 0.33 0.194% * 1.0540% (0.20 0.02 0.02) = 0.003% QG2 VAL 38 - HG LEU 31 8.71 +/- 0.35 0.103% * 1.0540% (0.20 0.02 0.02) = 0.002% QG2 VAL 39 - HG LEU 31 11.30 +/- 0.37 0.020% * 0.9494% (0.18 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 31 14.25 +/- 0.79 0.005% * 1.1648% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 31 49.04 +/- 5.86 0.000% * 2.0712% (0.39 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 667 (1.05, 1.26, 26.34 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD2 LEU 71 - HG LEU 31 7.62 +/- 0.83 34.158% * 36.1320% (0.64 0.02 0.02) = 45.353% QB ALA 81 - HG LEU 31 7.16 +/- 0.28 45.044% * 20.6389% (0.37 0.02 0.02) = 34.162% T HB3 LEU 50 - HG LEU 31 8.81 +/- 0.83 14.116% * 36.1320% (0.64 0.02 0.02) = 18.742% QG2 THR 10 - HG LEU 31 9.82 +/- 0.39 6.683% * 7.0972% (0.13 0.02 0.02) = 1.743% Peak unassigned. Peak 668 (1.84, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.412, support = 0.646, residual support = 8.49: HG LEU 35 - HG LEU 31 4.44 +/- 0.22 64.316% * 79.5334% (0.42 0.66 8.65) = 98.243% kept HB2 LEU 35 - HG LEU 31 5.63 +/- 0.44 17.243% * 2.4188% (0.42 0.02 8.65) = 0.801% QB LYS+ 32 - HG LEU 31 5.98 +/- 0.19 10.824% * 2.2678% (0.39 0.02 111.89) = 0.471% HG2 LYS+ 32 - HG LEU 31 7.33 +/- 0.53 3.407% * 3.6649% (0.64 0.02 111.89) = 0.240% T HB2 LEU 50 - HG LEU 31 7.61 +/- 0.81 3.118% * 3.7390% (0.65 0.02 0.02) = 0.224% HB3 MET 46 - HG LEU 31 11.14 +/- 0.32 0.257% * 1.6763% (0.29 0.02 0.02) = 0.008% QG2 THR 10 - HG LEU 31 9.82 +/- 0.39 0.558% * 0.5878% (0.10 0.02 0.02) = 0.006% HB VAL 82 - HG LEU 31 14.70 +/- 0.72 0.050% * 2.2678% (0.39 0.02 0.02) = 0.002% HB3 LYS+ 58 - HG LEU 31 12.47 +/- 0.77 0.139% * 0.7951% (0.14 0.02 0.02) = 0.002% HB2 LYS+ 58 - HG LEU 31 13.75 +/- 0.78 0.077% * 0.9323% (0.16 0.02 0.02) = 0.001% HG3 PRO 17 - HG LEU 31 18.78 +/- 0.70 0.011% * 2.1168% (0.37 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.0858, support = 0.0106, residual support = 7.18: HA TYR 22 - HG LEU 31 6.41 +/- 0.45 79.417% * 14.2027% (0.16 0.02 13.53) = 53.078% kept T HA LEU 50 - HG LEU 31 8.76 +/- 0.64 14.705% * 55.8304% (0.64 0.02 0.02) = 38.634% HA ALA 81 - HG LEU 31 10.01 +/- 0.34 5.878% * 29.9670% (0.34 0.02 0.02) = 8.289% Distance limit 5.36 A violated in 19 structures by 1.06 A, eliminated. Peak unassigned. Peak 670 (0.86, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 50 - QD1 LEU 50 Peak unassigned. Peak 671 (1.26, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 672 (1.84, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (1.05, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 674 (5.23, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.951, support = 6.55, residual support = 176.7: O T HB3 GLN 49 - HA GLN 49 2.46 +/- 0.12 98.993% * 97.6378% (0.95 6.55 176.73) = 99.998% kept HB3 LYS+ 58 - HA GLN 49 6.25 +/- 0.59 0.415% * 0.2687% (0.86 0.02 0.02) = 0.001% HB2 LEU 57 - HA GLN 49 7.76 +/- 0.52 0.118% * 0.1874% (0.60 0.02 50.42) = 0.000% T QG2 THR 10 - HA GLN 49 8.51 +/- 0.10 0.060% * 0.2266% (0.72 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLN 49 8.23 +/- 0.28 0.078% * 0.1270% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLN 49 8.37 +/- 0.22 0.066% * 0.1385% (0.44 0.02 0.02) = 0.000% T QG2 THR 10 - HA ASN 12 7.08 +/- 0.09 0.183% * 0.0448% (0.14 0.02 0.02) = 0.000% HB VAL 73 - HA GLN 49 10.14 +/- 0.47 0.022% * 0.0859% (0.27 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA ASN 12 9.44 +/- 0.43 0.033% * 0.0274% (0.09 0.02 0.02) = 0.000% T HB3 GLN 49 - HA ASN 12 10.89 +/- 0.21 0.014% * 0.0590% (0.19 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLN 49 15.50 +/- 0.33 0.002% * 0.3029% (0.97 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 12.57 +/- 1.04 0.007% * 0.0371% (0.12 0.02 0.02) = 0.000% HB3 LEU 37 - HA GLN 49 17.69 +/- 0.39 0.001% * 0.2982% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA GLN 49 16.09 +/- 0.34 0.001% * 0.0771% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLN 49 15.28 +/- 0.32 0.002% * 0.0477% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 16.22 +/- 0.50 0.001% * 0.0532% (0.17 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 15.55 +/- 0.77 0.002% * 0.0251% (0.08 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASN 12 19.46 +/- 0.53 0.000% * 0.0590% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 19.95 +/- 0.33 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 20.32 +/- 0.41 0.000% * 0.0152% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 25.97 +/- 0.30 0.000% * 0.0599% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 20.43 +/- 0.32 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 54.24 +/- 7.52 0.000% * 0.1626% (0.52 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 49.55 +/- 6.93 0.000% * 0.0322% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.932, support = 6.68, residual support = 176.7: O T HG3 GLN 49 - HA GLN 49 2.58 +/- 0.14 96.947% * 97.4013% (0.93 6.68 176.73) = 99.995% kept HG3 GLU- 60 - HA GLN 49 4.94 +/- 0.46 2.598% * 0.1382% (0.44 0.02 6.38) = 0.004% HB ILE 79 - HA GLN 49 6.94 +/- 0.38 0.293% * 0.2469% (0.79 0.02 5.04) = 0.001% QB MET 18 - HA GLN 49 12.65 +/- 0.22 0.007% * 0.2846% (0.91 0.02 0.02) = 0.000% QB MET 18 - HA ASN 12 9.83 +/- 0.20 0.034% * 0.0563% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 49 10.45 +/- 0.64 0.026% * 0.0540% (0.17 0.02 0.02) = 0.000% HG3 MET 46 - HA GLN 49 11.19 +/- 0.28 0.015% * 0.0857% (0.27 0.02 0.02) = 0.000% T HG3 GLN 49 - HA ASN 12 11.08 +/- 0.45 0.017% * 0.0577% (0.18 0.02 0.02) = 0.000% HB2 GLN 56 - HA GLN 49 11.27 +/- 0.27 0.015% * 0.0610% (0.20 0.02 0.02) = 0.000% QG MET 96 - HA GLN 49 20.03 +/- 3.42 0.001% * 0.3083% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLN 49 13.39 +/- 0.32 0.005% * 0.0686% (0.22 0.02 0.02) = 0.000% T HB ILE 79 - HA ASN 12 12.79 +/- 0.13 0.007% * 0.0489% (0.16 0.02 0.02) = 0.000% HG3 MET 46 - HA ASN 12 11.05 +/- 0.37 0.016% * 0.0170% (0.05 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 14.15 +/- 0.32 0.004% * 0.0540% (0.17 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLN 49 21.06 +/- 3.10 0.001% * 0.2469% (0.79 0.02 0.02) = 0.000% HB VAL 97 - HA GLN 49 23.11 +/- 3.98 0.000% * 0.3056% (0.98 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 14.37 +/- 0.41 0.003% * 0.0274% (0.09 0.02 0.02) = 0.000% QG MET 96 - HA ASN 12 17.53 +/- 2.24 0.001% * 0.0610% (0.20 0.02 0.02) = 0.000% QB LYS+ 99 - HA ASN 12 17.96 +/- 2.45 0.001% * 0.0489% (0.16 0.02 0.02) = 0.000% HB VAL 97 - HA ASN 12 20.25 +/- 2.50 0.001% * 0.0605% (0.19 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 14.77 +/- 0.49 0.003% * 0.0107% (0.03 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 16.04 +/- 0.72 0.002% * 0.0121% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 18.69 +/- 0.31 0.001% * 0.0136% (0.04 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 18.92 +/- 0.58 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 57.21 +/- 7.80 0.000% * 0.2674% (0.85 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 51.73 +/- 7.05 0.000% * 0.0529% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 6.68, residual support = 176.7: O T HG2 GLN 49 - HA GLN 49 3.24 +/- 0.39 99.545% * 98.9038% (0.97 6.68 176.73) = 100.000% kept HG2 MET 46 - HA GLN 49 10.46 +/- 0.73 0.117% * 0.2192% (0.72 0.02 0.02) = 0.000% T HG2 GLN 49 - HA ASN 12 9.81 +/- 1.11 0.212% * 0.0586% (0.19 0.02 0.02) = 0.000% HG2 MET 46 - HA ASN 12 11.00 +/- 1.09 0.089% * 0.0434% (0.14 0.02 0.02) = 0.000% QG GLU- 94 - HA GLN 49 17.53 +/- 2.90 0.007% * 0.2707% (0.88 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLN 49 14.77 +/- 0.38 0.013% * 0.1241% (0.41 0.02 0.02) = 0.000% HG2 PRO 23 - HA GLN 49 18.24 +/- 0.29 0.004% * 0.2521% (0.82 0.02 0.02) = 0.000% QG GLU- 94 - HA ASN 12 16.45 +/- 1.22 0.008% * 0.0536% (0.17 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ASN 12 17.27 +/- 0.45 0.005% * 0.0246% (0.08 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 25.51 +/- 0.23 0.000% * 0.0499% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 6.97, residual support = 210.9: O T HG2 GLN 56 - HA GLN 56 3.06 +/- 0.22 100.000% *100.0000% (0.83 6.97 210.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.821, support = 5.57, residual support = 210.9: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 94.848% * 98.6131% (0.82 5.57 210.94) = 99.993% kept O T HG3 GLN 56 - HB3 GLN 56 2.86 +/- 0.12 5.151% * 0.1346% (0.31 0.02 210.94) = 0.007% HG3 GLN 49 - HB3 GLN 56 12.03 +/- 0.49 0.001% * 0.0609% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 56 18.13 +/- 0.51 0.000% * 0.3643% (0.85 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 21.81 +/- 0.41 0.000% * 0.3643% (0.85 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 22.12 +/- 0.71 0.000% * 0.3643% (0.85 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 18.40 +/- 0.51 0.000% * 0.0984% (0.23 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 685 (1.92, 2.06, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 5.57, residual support = 210.9: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 100.000% * 98.6809% (0.91 5.57 210.94) = 100.000% kept HB2 LEU 71 - HB2 GLN 56 14.47 +/- 0.90 0.000% * 0.1219% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLN 56 19.43 +/- 0.93 0.000% * 0.3205% (0.82 0.02 0.02) = 0.000% QB GLU- 94 - HB2 GLN 56 23.21 +/- 3.00 0.000% * 0.3449% (0.88 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 20.32 +/- 1.01 0.000% * 0.2312% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 24.78 +/- 0.46 0.000% * 0.2455% (0.63 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 31.71 +/- 2.93 0.000% * 0.0551% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 5.82, residual support = 210.9: O HG2 GLN 56 - HB2 GLN 56 2.48 +/- 0.33 100.000% * 99.9518% (0.88 5.82 210.94) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 20.80 +/- 1.22 0.000% * 0.0482% (0.12 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.76, residual support = 210.9: O T HG2 GLN 56 - HB3 GLN 56 2.83 +/- 0.22 99.999% * 99.9585% (0.88 6.76 210.94) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 19.29 +/- 1.26 0.001% * 0.0415% (0.12 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 688 (4.40, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.907, support = 6.84, residual support = 210.9: O T HA GLN 56 - HB3 GLN 56 3.04 +/- 0.03 97.580% * 98.6497% (0.91 6.84 210.94) = 99.998% kept HA LYS+ 58 - HB3 GLN 56 5.70 +/- 0.28 2.338% * 0.0726% (0.23 0.02 0.02) = 0.002% HA1 GLY 59 - HB3 GLN 56 10.01 +/- 0.32 0.078% * 0.2855% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB3 GLN 56 16.36 +/- 0.74 0.004% * 0.2115% (0.66 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 26.71 +/- 0.38 0.000% * 0.2226% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB3 GLN 56 37.05 +/- 4.06 0.000% * 0.1418% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB3 GLN 56 43.65 +/- 7.45 0.000% * 0.1306% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 50.97 +/- 7.99 0.000% * 0.1093% (0.34 0.02 0.02) = 0.000% HA SER 113 - HB3 GLN 56 59.97 +/- 8.58 0.000% * 0.1766% (0.56 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.40, 2.06, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.907, support = 5.88, residual support = 210.9: O T HA GLN 56 - HB2 GLN 56 2.52 +/- 0.09 98.524% * 98.4346% (0.91 5.88 210.94) = 99.999% kept HA LYS+ 58 - HB2 GLN 56 5.19 +/- 0.28 1.439% * 0.0842% (0.23 0.02 0.02) = 0.001% HA1 GLY 59 - HB2 GLN 56 9.49 +/- 0.31 0.036% * 0.3309% (0.90 0.02 0.02) = 0.000% HA ASP- 70 - HB2 GLN 56 16.82 +/- 0.97 0.001% * 0.2451% (0.66 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 27.09 +/- 0.38 0.000% * 0.2580% (0.70 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 37.39 +/- 4.28 0.000% * 0.1643% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HB2 GLN 56 43.99 +/- 7.85 0.000% * 0.1514% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 GLN 56 51.21 +/- 8.48 0.000% * 0.1267% (0.34 0.02 0.02) = 0.000% HA SER 113 - HB2 GLN 56 60.15 +/- 9.12 0.000% * 0.2048% (0.56 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 7.3, residual support = 210.9: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 100.000% * 99.4412% (0.92 7.30 210.94) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 20.72 +/- 0.72 0.000% * 0.2742% (0.92 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 24.04 +/- 0.77 0.000% * 0.1338% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 20.54 +/- 1.02 0.000% * 0.0372% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 23.65 +/- 1.12 0.000% * 0.0764% (0.26 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 23.74 +/- 1.08 0.000% * 0.0372% (0.13 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.92, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 6.76, residual support = 210.9: O T HB3 GLN 56 - HG2 GLN 56 2.83 +/- 0.22 99.995% * 98.9802% (0.92 6.76 210.94) = 100.000% kept HB2 LEU 71 - HG2 GLN 56 16.32 +/- 1.09 0.003% * 0.1315% (0.41 0.02 0.02) = 0.000% HB3 GLU- 19 - HG2 GLN 56 20.37 +/- 1.58 0.001% * 0.2242% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG2 GLN 56 21.33 +/- 0.99 0.001% * 0.2349% (0.74 0.02 0.02) = 0.000% QB GLU- 94 - HG2 GLN 56 24.21 +/- 2.87 0.000% * 0.2631% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 26.29 +/- 0.97 0.000% * 0.1661% (0.52 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 7.41, residual support = 210.9: O T HB3 GLN 56 - HG3 GLN 56 2.86 +/- 0.12 99.995% * 99.0689% (0.92 7.41 210.94) = 100.000% kept HB2 LEU 71 - HG3 GLN 56 16.56 +/- 0.78 0.003% * 0.1201% (0.41 0.02 0.02) = 0.000% HB3 GLU- 19 - HG3 GLN 56 19.69 +/- 1.29 0.001% * 0.2047% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 GLN 56 21.76 +/- 0.71 0.001% * 0.2145% (0.74 0.02 0.02) = 0.000% QB GLU- 94 - HG3 GLN 56 23.82 +/- 2.74 0.000% * 0.2402% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 26.05 +/- 0.53 0.000% * 0.1516% (0.52 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 7.3, residual support = 210.9: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 7.30 210.94) = 100.000% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 697 (4.40, 2.09, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 7.26, residual support = 210.9: O T HA GLN 56 - HG3 GLN 56 2.50 +/- 0.18 99.879% * 98.7277% (0.92 7.26 210.94) = 100.000% kept HA LYS+ 58 - HG3 GLN 56 7.83 +/- 0.13 0.111% * 0.0684% (0.23 0.02 0.02) = 0.000% HA1 GLY 59 - HG3 GLN 56 11.88 +/- 0.23 0.009% * 0.2690% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG3 GLN 56 19.11 +/- 0.78 0.001% * 0.1992% (0.67 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 28.01 +/- 0.52 0.000% * 0.2097% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG3 GLN 56 37.35 +/- 4.32 0.000% * 0.1336% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG3 GLN 56 43.68 +/- 7.91 0.000% * 0.1230% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 GLN 56 50.84 +/- 8.43 0.000% * 0.1030% (0.35 0.02 0.02) = 0.000% HA SER 113 - HG3 GLN 56 59.79 +/- 8.95 0.000% * 0.1664% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 698 (4.40, 2.31, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 6.97, residual support = 210.9: O T HA GLN 56 - HG2 GLN 56 3.06 +/- 0.22 99.409% * 98.6748% (0.92 6.97 210.94) = 99.999% kept HA LYS+ 58 - HG2 GLN 56 7.38 +/- 0.33 0.552% * 0.0713% (0.23 0.02 0.02) = 0.000% HA1 GLY 59 - HG2 GLN 56 11.60 +/- 0.30 0.037% * 0.2801% (0.91 0.02 0.02) = 0.000% HA ASP- 70 - HG2 GLN 56 18.57 +/- 1.05 0.002% * 0.2075% (0.67 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 28.47 +/- 0.70 0.000% * 0.2184% (0.71 0.02 0.02) = 0.000% HA SER 103 - HG2 GLN 56 38.08 +/- 4.37 0.000% * 0.1391% (0.45 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 44.50 +/- 7.99 0.000% * 0.1281% (0.41 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 GLN 56 51.69 +/- 8.55 0.000% * 0.1073% (0.35 0.02 0.02) = 0.000% HA SER 113 - HG2 GLN 56 60.66 +/- 9.09 0.000% * 0.1733% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 4.53, residual support = 151.0: O T HB3 ASN 12 - HA ASN 12 2.54 +/- 0.16 99.988% * 99.9128% (0.99 4.53 151.01) = 100.000% kept T HB3 ASN 12 - HA GLN 49 11.64 +/- 0.63 0.012% * 0.0872% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.5, residual support = 151.0: O T HB2 ASN 12 - HA ASN 12 2.49 +/- 0.12 99.825% * 98.4181% (0.99 4.50 151.01) = 99.999% kept HB2 PHE 91 - HA ASN 12 8.21 +/- 0.94 0.096% * 0.4133% (0.93 0.02 2.51) = 0.000% HD2 ARG+ 47 - HA ASN 12 11.30 +/- 0.69 0.013% * 0.4034% (0.91 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HA GLN 49 9.03 +/- 0.67 0.053% * 0.0798% (0.18 0.02 0.02) = 0.000% T HB2 ASN 12 - HA GLN 49 12.68 +/- 0.67 0.007% * 0.0865% (0.20 0.02 0.02) = 0.000% HB2 PHE 91 - HA GLN 49 13.37 +/- 1.27 0.005% * 0.0818% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 16.19 +/- 1.33 0.002% * 0.0559% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASN 12 21.67 +/- 0.70 0.000% * 0.2827% (0.64 0.02 0.02) = 0.000% T HB2 TYR 107 - HA ASN 12 31.32 +/- 7.30 0.000% * 0.1490% (0.34 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 36.61 +/- 7.02 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) HA ASP- 55 - HA ASP- 55 (0.07) Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.703, support = 3.45, residual support = 79.3: O T QB ASN 29 - HA ASN 29 2.29 +/- 0.14 56.264% * 80.3903% (0.78 3.85 88.47) = 89.671% kept O T HB3 ASP- 75 - HA ASP- 75 2.52 +/- 0.14 32.318% * 16.0832% (0.24 2.55 35.25) = 10.304% HE2 LYS+ 32 - HA ASN 29 4.07 +/- 0.82 4.326% * 0.1162% (0.22 0.02 8.51) = 0.010% HB3 ASP- 6 - HA ASP- 75 3.86 +/- 0.58 3.266% * 0.1495% (0.28 0.02 19.52) = 0.010% HB3 TYR 5 - HA ASP- 75 3.70 +/- 0.38 3.743% * 0.0620% (0.12 0.02 62.48) = 0.005% HB3 HIS 80 - HA ASP- 55 7.03 +/- 0.41 0.072% * 0.0450% (0.08 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASN 29 19.98 +/- 5.22 0.002% * 0.4171% (0.78 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 12.73 +/- 0.73 0.002% * 0.1426% (0.27 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 14.03 +/- 0.28 0.001% * 0.1718% (0.32 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 15.47 +/- 0.43 0.001% * 0.2704% (0.51 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 14.38 +/- 0.30 0.001% * 0.0976% (0.18 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 18.63 +/- 0.16 0.000% * 0.4143% (0.78 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASN 29 18.94 +/- 0.63 0.000% * 0.3491% (0.65 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 14.10 +/- 0.51 0.001% * 0.0514% (0.10 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.87 +/- 0.38 0.000% * 0.1508% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 15.41 +/- 0.62 0.001% * 0.0690% (0.13 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 23.66 +/- 5.74 0.000% * 0.1290% (0.24 0.02 0.02) = 0.000% T HB3 ASP- 75 - HA ASP- 55 16.23 +/- 0.38 0.000% * 0.0581% (0.11 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 15.30 +/- 0.40 0.001% * 0.0286% (0.05 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASN 29 23.19 +/- 2.40 0.000% * 0.2366% (0.44 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 75 19.10 +/- 0.97 0.000% * 0.0419% (0.08 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 55 20.84 +/- 0.44 0.000% * 0.0696% (0.13 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 29.07 +/- 3.46 0.000% * 0.1505% (0.28 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 25.39 +/- 2.56 0.000% * 0.0694% (0.13 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 21.01 +/- 0.88 0.000% * 0.0237% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 23.02 +/- 1.43 0.000% * 0.0394% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 55 20.81 +/- 1.29 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 31.60 +/- 1.63 0.000% * 0.0854% (0.16 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 31.52 +/- 3.76 0.000% * 0.0466% (0.09 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 28.46 +/- 3.69 0.000% * 0.0215% (0.04 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 3.85, residual support = 88.5: O T HA ASN 29 - QB ASN 29 2.29 +/- 0.14 99.633% * 97.5499% (0.94 3.85 88.47) = 99.999% kept HA ALA 65 - QB ASN 29 6.16 +/- 0.15 0.292% * 0.3716% (0.69 0.02 25.34) = 0.001% HA LYS+ 66 - QB ASN 29 8.33 +/- 0.35 0.052% * 0.5117% (0.95 0.02 0.02) = 0.000% HB2 SER 67 - QB ASN 29 9.93 +/- 0.57 0.019% * 0.2294% (0.43 0.02 0.02) = 0.000% HA LYS+ 69 - QB ASN 29 13.11 +/- 0.32 0.003% * 0.5072% (0.94 0.02 0.02) = 0.000% T HA ASP- 75 - QB ASN 29 16.87 +/- 0.38 0.001% * 0.3515% (0.65 0.02 0.02) = 0.000% T HA ASP- 55 - QB ASN 29 20.84 +/- 0.44 0.000% * 0.2294% (0.43 0.02 0.02) = 0.000% HA SER 95 - QB ASN 29 22.39 +/- 2.76 0.000% * 0.2491% (0.46 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.0, residual support = 44.7: O HA ASN 88 - QB ASN 88 2.31 +/- 0.13 99.965% * 96.3058% (0.41 4.00 44.66) = 100.000% kept HA ARG+ 47 - QB ASN 88 10.04 +/- 1.45 0.033% * 0.2318% (0.20 0.02 0.02) = 0.000% HA MET 18 - QB ASN 88 15.99 +/- 1.32 0.001% * 1.1713% (0.99 0.02 0.02) = 0.000% HA LEU 61 - QB ASN 88 17.59 +/- 1.59 0.001% * 0.4396% (0.37 0.02 0.02) = 0.000% HA SER 27 - QB ASN 88 23.26 +/- 1.03 0.000% * 1.0504% (0.89 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 20.51 +/- 1.80 0.000% * 0.3615% (0.31 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 24.45 +/- 1.16 0.000% * 0.4396% (0.37 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.26, support = 5.45, residual support = 176.7: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 99.412% * 98.3145% (0.26 5.45 176.73) = 99.999% kept HB VAL 84 - HB2 ARG+ 47 5.12 +/- 1.00 0.394% * 0.1579% (0.11 0.02 34.98) = 0.001% HB2 GLN 49 - HB2 ARG+ 47 6.27 +/- 0.69 0.066% * 0.1590% (0.11 0.02 0.02) = 0.000% HG2 MET 46 - HB2 ARG+ 47 5.89 +/- 1.04 0.126% * 0.0397% (0.03 0.02 86.41) = 0.000% HB VAL 84 - HB3 GLN 49 11.72 +/- 0.55 0.001% * 0.3582% (0.26 0.02 0.02) = 0.000% HG2 MET 46 - HB3 GLN 49 11.40 +/- 0.88 0.001% * 0.0901% (0.06 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 GLN 49 15.04 +/- 0.51 0.000% * 0.3487% (0.25 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 18.16 +/- 0.51 0.000% * 0.2624% (0.19 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 17.34 +/- 0.51 0.000% * 0.1538% (0.11 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 18.93 +/- 0.41 0.000% * 0.1157% (0.08 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.261, support = 7.0, residual support = 176.7: O T HG3 GLN 49 - HB3 GLN 49 2.63 +/- 0.18 95.082% * 97.5084% (0.26 7.00 176.73) = 99.995% kept HG3 GLN 49 - HB2 ARG+ 47 5.43 +/- 1.03 2.750% * 0.1229% (0.11 0.02 0.02) = 0.004% HG3 GLU- 60 - HB3 GLN 49 5.99 +/- 0.20 0.729% * 0.0775% (0.07 0.02 6.38) = 0.001% HB ILE 79 - HB3 GLN 49 7.85 +/- 0.41 0.156% * 0.1691% (0.16 0.02 5.04) = 0.000% HG3 MET 46 - HB2 ARG+ 47 6.17 +/- 0.75 0.821% * 0.0190% (0.02 0.02 86.41) = 0.000% HG3 GLU- 60 - HB2 ARG+ 47 7.09 +/- 0.56 0.332% * 0.0342% (0.03 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 GLN 49 9.65 +/- 0.22 0.042% * 0.0951% (0.09 0.02 0.02) = 0.000% QB MET 18 - HB3 GLN 49 12.76 +/- 0.24 0.008% * 0.2130% (0.20 0.02 0.02) = 0.000% HB ILE 79 - HB2 ARG+ 47 11.01 +/- 0.50 0.019% * 0.0745% (0.07 0.02 0.02) = 0.000% QB MET 18 - HB2 ARG+ 47 12.30 +/- 0.31 0.009% * 0.0939% (0.09 0.02 0.02) = 0.000% QG MET 96 - HB2 ARG+ 47 14.48 +/- 2.79 0.007% * 0.1163% (0.11 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 49 12.67 +/- 0.62 0.008% * 0.0860% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HB3 GLN 49 12.06 +/- 0.32 0.011% * 0.0430% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 16.82 +/- 3.57 0.003% * 0.1102% (0.10 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 12.78 +/- 0.41 0.008% * 0.0379% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 ARG+ 47 15.76 +/- 2.25 0.004% * 0.0745% (0.07 0.02 0.02) = 0.000% QG MET 96 - HB3 GLN 49 20.16 +/- 3.14 0.001% * 0.2637% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 49 15.43 +/- 0.31 0.002% * 0.0860% (0.08 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 14.06 +/- 0.84 0.005% * 0.0379% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 21.49 +/- 2.60 0.001% * 0.1691% (0.16 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 16.34 +/- 0.85 0.002% * 0.0419% (0.04 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 23.47 +/- 3.58 0.000% * 0.2500% (0.23 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 57.11 +/- 7.79 0.000% * 0.1915% (0.18 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 52.52 +/- 6.89 0.000% * 0.0844% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.429, support = 5.59, residual support = 176.7: O HG3 GLN 49 - HB2 GLN 49 2.99 +/- 0.11 98.408% * 97.9825% (0.43 5.59 176.73) = 99.998% kept HB ILE 79 - HB2 GLN 49 7.13 +/- 0.23 0.562% * 0.1991% (0.24 0.02 5.04) = 0.001% HG3 GLU- 60 - HB2 GLN 49 6.72 +/- 0.54 0.859% * 0.0877% (0.11 0.02 6.38) = 0.001% QB MET 18 - HB2 GLN 49 11.44 +/- 0.26 0.033% * 0.2553% (0.31 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 GLN 49 10.44 +/- 0.43 0.059% * 0.1320% (0.16 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 GLN 49 12.44 +/- 0.63 0.021% * 0.1199% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HB2 GLN 49 10.87 +/- 0.40 0.044% * 0.0476% (0.06 0.02 0.02) = 0.000% HB VAL 38 - HB2 GLN 49 14.16 +/- 0.30 0.009% * 0.1199% (0.15 0.02 0.02) = 0.000% QG MET 96 - HB2 GLN 49 19.55 +/- 3.04 0.002% * 0.3246% (0.40 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 22.66 +/- 3.61 0.001% * 0.3050% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 20.61 +/- 2.52 0.001% * 0.1991% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 56.23 +/- 7.38 0.000% * 0.2274% (0.28 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.415, support = 5.45, residual support = 176.7: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 99.870% * 97.6901% (0.41 5.45 176.73) = 100.000% kept HB2 LEU 57 - HB2 GLN 49 6.53 +/- 0.84 0.058% * 0.2252% (0.26 0.02 50.42) = 0.000% QG2 THR 10 - HB2 GLN 49 6.90 +/- 0.25 0.027% * 0.2723% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 GLN 49 7.41 +/- 0.53 0.019% * 0.3228% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 GLN 49 7.53 +/- 0.39 0.017% * 0.1664% (0.19 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 GLN 49 8.64 +/- 0.39 0.007% * 0.1526% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 12.03 +/- 0.36 0.001% * 0.1032% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 18.08 +/- 0.34 0.000% * 0.3639% (0.42 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 GLN 49 18.30 +/- 0.35 0.000% * 0.3583% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 17.13 +/- 0.23 0.000% * 0.0926% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 16.63 +/- 0.22 0.000% * 0.0573% (0.07 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 53.41 +/- 7.21 0.000% * 0.1953% (0.23 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) HA MET 18 - HA MET 18 (0.03) Peak 725 (1.35, 4.65, 54.81 ppm): 33 chemical-shift based assignments, quality = 0.74, support = 7.22, residual support = 207.2: O HG3 ARG+ 47 - HA ARG+ 47 2.76 +/- 0.14 97.362% * 97.0824% (0.74 7.22 207.17) = 99.998% kept QG2 THR 10 - HA ASP- 15 7.04 +/- 1.11 0.533% * 0.0961% (0.26 0.02 0.02) = 0.001% QG2 THR 10 - HA MET 18 6.22 +/- 0.33 0.824% * 0.0498% (0.14 0.02 17.82) = 0.000% HB2 LYS+ 20 - HA MET 18 6.62 +/- 0.21 0.553% * 0.0482% (0.13 0.02 7.62) = 0.000% HB3 LEU 35 - HA ARG+ 47 8.10 +/- 0.25 0.158% * 0.1428% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 47 10.69 +/- 0.09 0.030% * 0.2514% (0.69 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 47 10.13 +/- 1.01 0.056% * 0.1116% (0.31 0.02 0.02) = 0.000% HB3 LEU 28 - HA ARG+ 47 12.15 +/- 0.77 0.016% * 0.2434% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA MET 18 7.20 +/- 0.56 0.368% * 0.0094% (0.03 0.02 7.62) = 0.000% HB3 LEU 7 - HA MET 18 10.26 +/- 0.33 0.038% * 0.0466% (0.13 0.02 0.02) = 0.000% HB3 LEU 7 - HA ARG+ 47 13.53 +/- 0.28 0.007% * 0.2354% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ARG+ 47 14.94 +/- 0.25 0.004% * 0.2434% (0.67 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 15 14.40 +/- 1.01 0.005% * 0.0930% (0.26 0.02 0.02) = 0.000% HB3 LEU 35 - HA MET 18 11.78 +/- 0.23 0.017% * 0.0283% (0.08 0.02 0.02) = 0.000% HB3 LEU 7 - HA ASP- 15 15.42 +/- 1.29 0.004% * 0.0900% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ARG+ 47 14.29 +/- 0.44 0.005% * 0.0604% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ARG+ 47 14.58 +/- 0.59 0.005% * 0.0475% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 15 16.96 +/- 1.32 0.002% * 0.1028% (0.28 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 15 15.41 +/- 1.28 0.004% * 0.0546% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 14.95 +/- 1.06 0.004% * 0.0182% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 18.96 +/- 0.42 0.001% * 0.0532% (0.15 0.02 0.02) = 0.000% HB3 LEU 28 - HA MET 18 19.98 +/- 0.59 0.001% * 0.0482% (0.13 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 18.82 +/- 0.47 0.001% * 0.0221% (0.06 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 24.03 +/- 1.46 0.000% * 0.0930% (0.26 0.02 0.02) = 0.000% QG LYS+ 109 - HA ARG+ 47 35.24 +/- 7.14 0.000% * 0.2690% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 19.36 +/- 1.55 0.001% * 0.0231% (0.06 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 22.32 +/- 1.39 0.000% * 0.0426% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 18.47 +/- 0.74 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 33.76 +/- 7.44 0.000% * 0.1028% (0.28 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 35.90 +/- 5.82 0.000% * 0.0532% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 64.82 +/- 7.43 0.000% * 0.1428% (0.39 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 64.21 +/- 6.80 0.000% * 0.0546% (0.15 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 66.92 +/- 6.21 0.000% * 0.0283% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 24 chemical-shift based assignments, quality = 0.745, support = 7.22, residual support = 207.2: O T HB3 ARG+ 47 - HA ARG+ 47 2.81 +/- 0.13 95.487% * 97.9020% (0.74 7.22 207.17) = 99.997% kept HG12 ILE 9 - HA MET 18 5.54 +/- 0.92 2.474% * 0.0497% (0.14 0.02 30.06) = 0.001% QG2 THR 10 - HA ASP- 15 7.04 +/- 1.11 0.728% * 0.0994% (0.27 0.02 0.02) = 0.001% QG2 THR 10 - HA MET 18 6.22 +/- 0.33 0.898% * 0.0515% (0.14 0.02 17.82) = 0.000% QD LYS+ 32 - HA ARG+ 47 7.54 +/- 0.33 0.269% * 0.1323% (0.36 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 47 10.69 +/- 0.09 0.032% * 0.2602% (0.71 0.02 0.02) = 0.000% QG LYS+ 33 - HA ARG+ 47 12.42 +/- 0.59 0.014% * 0.2695% (0.74 0.02 0.02) = 0.000% HG12 ILE 9 - HA ARG+ 47 13.44 +/- 0.79 0.009% * 0.2510% (0.69 0.02 0.02) = 0.000% HG12 ILE 9 - HA ASP- 15 12.27 +/- 1.16 0.018% * 0.0959% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 12.90 +/- 0.57 0.011% * 0.0857% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 11.19 +/- 0.58 0.026% * 0.0305% (0.08 0.02 0.02) = 0.000% T HB3 ARG+ 47 - HA ASP- 15 14.86 +/- 1.40 0.006% * 0.1036% (0.28 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 11.84 +/- 0.42 0.018% * 0.0150% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 16.67 +/- 0.48 0.002% * 0.0537% (0.15 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 16.80 +/- 0.40 0.002% * 0.0533% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ARG+ 47 20.97 +/- 0.29 0.001% * 0.1539% (0.42 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 19.16 +/- 0.31 0.001% * 0.0756% (0.21 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 21.41 +/- 1.05 0.001% * 0.1030% (0.28 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 17.20 +/- 0.52 0.002% * 0.0262% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 20.36 +/- 1.02 0.001% * 0.0588% (0.16 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 19.98 +/- 1.15 0.001% * 0.0506% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 20.07 +/- 1.45 0.001% * 0.0328% (0.09 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 19.58 +/- 0.94 0.001% * 0.0289% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 19.29 +/- 0.40 0.001% * 0.0170% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.28, support = 6.61, residual support = 207.1: O T HG2 ARG+ 47 - HA ARG+ 47 3.59 +/- 0.05 92.110% * 92.0175% (0.28 6.61 207.17) = 99.978% kept HB3 GLN 49 - HA ARG+ 47 7.61 +/- 0.18 1.036% * 0.6848% (0.69 0.02 0.02) = 0.008% QG2 THR 10 - HA ASP- 15 7.04 +/- 1.11 2.682% * 0.2063% (0.21 0.02 0.02) = 0.007% QG2 THR 10 - HA MET 18 6.22 +/- 0.33 3.644% * 0.1068% (0.11 0.02 17.82) = 0.005% QG2 THR 10 - HA ARG+ 47 10.69 +/- 0.09 0.133% * 0.5399% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ARG+ 47 12.90 +/- 0.57 0.045% * 0.6515% (0.66 0.02 0.02) = 0.000% HB2 LEU 57 - HA ARG+ 47 12.43 +/- 0.52 0.056% * 0.3903% (0.39 0.02 0.02) = 0.000% HB3 LEU 37 - HA ARG+ 47 14.97 +/- 0.36 0.018% * 0.7352% (0.74 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ARG+ 47 14.13 +/- 0.30 0.025% * 0.2530% (0.25 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 47 15.46 +/- 0.51 0.015% * 0.2530% (0.25 0.02 0.02) = 0.000% HB3 GLN 49 - HA ASP- 15 15.92 +/- 1.44 0.014% * 0.2616% (0.26 0.02 0.02) = 0.000% QD LYS+ 66 - HA ARG+ 47 18.46 +/- 0.41 0.005% * 0.7017% (0.71 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ARG+ 47 14.52 +/- 0.41 0.022% * 0.1468% (0.15 0.02 0.02) = 0.000% HB3 LEU 37 - HA MET 18 15.15 +/- 0.72 0.017% * 0.1455% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ARG+ 47 15.90 +/- 0.40 0.012% * 0.1468% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ARG+ 47 15.88 +/- 0.32 0.012% * 0.1145% (0.12 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASP- 15 17.31 +/- 1.86 0.009% * 0.1491% (0.15 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA ASP- 15 16.01 +/- 1.24 0.013% * 0.1064% (0.11 0.02 0.02) = 0.000% HB3 GLN 49 - HA MET 18 16.71 +/- 0.32 0.009% * 0.1355% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 13.69 +/- 0.47 0.031% * 0.0291% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 20.07 +/- 1.45 0.003% * 0.2489% (0.25 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASP- 15 20.63 +/- 1.04 0.003% * 0.2809% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 13.96 +/- 0.49 0.028% * 0.0227% (0.02 0.02 0.02) = 0.000% T QD LYS+ 58 - HA ASP- 15 18.27 +/- 1.56 0.006% * 0.0967% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 19.29 +/- 0.40 0.004% * 0.1289% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 15.55 +/- 0.37 0.014% * 0.0291% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 17.17 +/- 0.34 0.008% * 0.0501% (0.05 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 17.59 +/- 0.41 0.007% * 0.0501% (0.05 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 19.77 +/- 1.19 0.004% * 0.0772% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 18.67 +/- 0.38 0.005% * 0.0551% (0.06 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 22.07 +/- 1.32 0.002% * 0.0967% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 21.03 +/- 1.05 0.002% * 0.0561% (0.06 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 24.73 +/- 0.45 0.001% * 0.1389% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 22.00 +/- 1.10 0.002% * 0.0561% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 21.30 +/- 1.07 0.002% * 0.0437% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASP- 15 29.06 +/- 1.17 0.000% * 0.2681% (0.27 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 50.71 +/- 7.38 0.000% * 0.3326% (0.33 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 49.74 +/- 7.12 0.000% * 0.1271% (0.13 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 52.17 +/- 6.03 0.000% * 0.0658% (0.07 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 7.46, residual support = 207.2: T HD3 ARG+ 47 - HA ARG+ 47 2.25 +/- 0.32 99.908% * 98.4114% (0.67 7.46 207.17) = 100.000% kept HB3 PHE 91 - HA ARG+ 47 8.77 +/- 1.03 0.053% * 0.1785% (0.45 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ARG+ 47 9.81 +/- 1.29 0.034% * 0.2717% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ARG+ 47 17.85 +/- 0.44 0.001% * 0.2917% (0.74 0.02 0.02) = 0.000% HB2 TYR 100 - HA ARG+ 47 19.51 +/- 3.23 0.001% * 0.1666% (0.42 0.02 0.02) = 0.000% HB3 PHE 91 - HA ASP- 15 16.04 +/- 1.40 0.001% * 0.0682% (0.17 0.02 0.02) = 0.000% T HD3 ARG+ 47 - HA ASP- 15 17.13 +/- 1.24 0.001% * 0.1009% (0.26 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ASP- 15 18.81 +/- 1.56 0.000% * 0.1115% (0.28 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 18.68 +/- 0.69 0.000% * 0.0577% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 18.62 +/- 0.30 0.000% * 0.0522% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA MET 18 19.24 +/- 0.71 0.000% * 0.0538% (0.14 0.02 0.02) = 0.000% HB2 TYR 100 - HA ASP- 15 23.69 +/- 4.39 0.000% * 0.0637% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 15 22.93 +/- 1.58 0.000% * 0.1038% (0.26 0.02 0.02) = 0.000% HB3 PHE 91 - HA MET 18 20.92 +/- 0.72 0.000% * 0.0353% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HA MET 18 25.39 +/- 4.00 0.000% * 0.0330% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.732, support = 5.86, residual support = 207.2: T HD2 ARG+ 47 - HA ARG+ 47 2.86 +/- 0.73 99.316% * 97.9576% (0.73 5.86 207.17) = 99.998% kept HB2 PHE 91 - HA ARG+ 47 8.97 +/- 1.06 0.317% * 0.3289% (0.72 0.02 0.02) = 0.001% HB2 ASN 12 - HA ARG+ 47 10.61 +/- 0.66 0.097% * 0.2847% (0.62 0.02 0.02) = 0.000% HB2 ASN 12 - HA ASP- 15 9.04 +/- 0.84 0.228% * 0.1088% (0.24 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ARG+ 47 16.09 +/- 0.76 0.006% * 0.3224% (0.71 0.02 0.02) = 0.000% HB2 PHE 91 - HA ASP- 15 14.69 +/- 1.53 0.012% * 0.1257% (0.28 0.02 0.02) = 0.000% T HD2 ARG+ 47 - HA ASP- 15 17.55 +/- 1.33 0.004% * 0.1276% (0.28 0.02 0.02) = 0.000% HB2 ASN 12 - HA MET 18 15.33 +/- 0.34 0.008% * 0.0563% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA MET 18 15.85 +/- 0.57 0.006% * 0.0638% (0.14 0.02 0.02) = 0.000% HB2 TYR 107 - HA ARG+ 47 32.82 +/- 6.70 0.001% * 0.2341% (0.51 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA MET 18 19.37 +/- 0.62 0.002% * 0.0661% (0.14 0.02 0.02) = 0.000% HB2 PHE 91 - HA MET 18 19.75 +/- 0.87 0.002% * 0.0651% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 22.89 +/- 1.19 0.001% * 0.1232% (0.27 0.02 0.02) = 0.000% HB2 TYR 107 - HA ASP- 15 31.36 +/- 8.06 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 33.67 +/- 6.05 0.000% * 0.0463% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 1 diagonal assignment: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.05, residual support = 199.7: T HD3 ARG+ 74 - HA ARG+ 74 3.55 +/- 0.65 99.622% * 98.2915% (0.73 6.05 199.73) = 99.999% kept HB2 ASP- 70 - HA ARG+ 74 10.32 +/- 0.42 0.243% * 0.2574% (0.58 0.02 0.02) = 0.001% HB2 ASP- 54 - HA ARG+ 74 13.21 +/- 0.93 0.057% * 0.3250% (0.73 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ARG+ 74 14.29 +/- 0.56 0.037% * 0.2574% (0.58 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ARG+ 74 14.44 +/- 0.57 0.034% * 0.2574% (0.58 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ARG+ 74 19.80 +/- 0.60 0.005% * 0.3186% (0.71 0.02 0.02) = 0.000% HB3 PHE 16 - HA ARG+ 74 23.40 +/- 0.70 0.002% * 0.2179% (0.49 0.02 0.02) = 0.000% HB3 TYR 100 - HA ARG+ 74 34.32 +/- 4.55 0.000% * 0.0750% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.01, residual support = 199.7: O T HB2 ARG+ 74 - HA ARG+ 74 2.90 +/- 0.06 99.920% * 98.9220% (0.74 6.01 199.73) = 100.000% kept QG2 THR 10 - HA ARG+ 74 12.25 +/- 0.27 0.018% * 0.3294% (0.74 0.02 0.02) = 0.000% HG LEU 28 - HA ARG+ 74 12.51 +/- 1.38 0.020% * 0.1260% (0.28 0.02 0.02) = 0.000% QB ALA 65 - HA ARG+ 74 13.98 +/- 0.40 0.008% * 0.1901% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 74 12.14 +/- 0.49 0.019% * 0.0748% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ARG+ 74 12.68 +/- 0.45 0.015% * 0.0664% (0.15 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 73.09 +/- 7.22 0.000% * 0.2913% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.655, support = 5.97, residual support = 199.7: O T HG2 ARG+ 74 - HA ARG+ 74 2.43 +/- 0.61 97.918% * 98.7584% (0.65 5.97 199.73) = 99.998% kept QG2 THR 2 - HA ARG+ 74 7.17 +/- 1.33 1.277% * 0.0755% (0.15 0.02 0.02) = 0.001% HB3 LEU 68 - HA ARG+ 74 6.18 +/- 0.67 0.777% * 0.1177% (0.23 0.02 0.02) = 0.001% QG2 THR 10 - HA ARG+ 74 12.25 +/- 0.27 0.013% * 0.1551% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ARG+ 74 12.56 +/- 0.53 0.011% * 0.1177% (0.23 0.02 0.02) = 0.000% HB3 LEU 57 - HA ARG+ 74 16.21 +/- 0.65 0.003% * 0.2467% (0.49 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 18.98 +/- 1.56 0.001% * 0.0849% (0.17 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 21.57 +/- 0.91 0.000% * 0.0588% (0.12 0.02 0.02) = 0.000% QG2 THR 111 - HA ARG+ 74 46.87 +/- 6.61 0.000% * 0.3185% (0.63 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 70.24 +/- 6.88 0.000% * 0.0668% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 741 (0.94, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 6.08, residual support = 199.7: O T HG3 ARG+ 74 - HA ARG+ 74 2.97 +/- 0.48 99.984% * 99.4641% (0.74 6.08 199.73) = 100.000% kept T HG LEU 57 - HA ARG+ 74 15.48 +/- 0.57 0.007% * 0.3220% (0.73 0.02 0.02) = 0.000% QD1 LEU 37 - HA ARG+ 74 17.68 +/- 1.16 0.003% * 0.1624% (0.37 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 15.87 +/- 0.46 0.006% * 0.0515% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 5.98, residual support = 199.7: O T HB3 ARG+ 74 - HA ARG+ 74 2.87 +/- 0.07 100.000% *100.0000% (0.74 5.98 199.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.43, support = 5.31, residual support = 199.7: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 99.993% * 97.9358% (0.43 5.31 199.73) = 100.000% kept HB2 ASP- 54 - HD2 ARG+ 74 12.16 +/- 1.22 0.001% * 0.3197% (0.37 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 ARG+ 74 12.56 +/- 0.83 0.001% * 0.3306% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 9.47 +/- 0.87 0.005% * 0.0499% (0.06 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 17.09 +/- 0.70 0.000% * 0.3306% (0.39 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 17.88 +/- 0.55 0.000% * 0.3306% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 23.32 +/- 0.72 0.000% * 0.3079% (0.36 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 24.89 +/- 1.14 0.000% * 0.2952% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 23.69 +/- 0.99 0.000% * 0.0499% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 33 - HD2 ARG+ 74 24.48 +/- 0.98 0.000% * 0.0499% (0.06 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 5.31, residual support = 199.7: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 96.232% * 99.1878% (0.43 5.31 199.73) = 99.992% kept T HA ARG+ 74 - HD3 ARG+ 74 3.55 +/- 0.65 3.720% * 0.1968% (0.23 0.02 199.73) = 0.008% QB TYR 77 - HD3 ARG+ 74 6.45 +/- 0.62 0.048% * 0.3733% (0.43 0.02 38.45) = 0.000% HB2 HIS 80 - HD3 ARG+ 74 17.64 +/- 0.86 0.000% * 0.2420% (0.28 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.39, residual support = 199.7: O T HB3 ARG+ 74 - HD2 ARG+ 74 3.46 +/- 0.34 100.000% *100.0000% (0.42 5.39 199.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.38, residual support = 199.7: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.63 +/- 0.28 99.997% * 99.3945% (0.42 5.38 199.73) = 100.000% kept T HG LEU 57 - HD2 ARG+ 74 16.53 +/- 0.72 0.002% * 0.3638% (0.41 0.02 0.02) = 0.000% QD1 LEU 37 - HD2 ARG+ 74 20.53 +/- 1.06 0.001% * 0.1835% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 18.60 +/- 0.45 0.001% * 0.0582% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 5.4, residual support = 199.7: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.78 +/- 0.25 99.987% * 98.7720% (0.43 5.40 199.73) = 100.000% kept QG2 THR 10 - HD2 ARG+ 74 13.55 +/- 0.61 0.009% * 0.1565% (0.18 0.02 0.02) = 0.000% HB3 LEU 57 - HD2 ARG+ 74 16.88 +/- 0.86 0.002% * 0.3376% (0.40 0.02 0.02) = 0.000% T HG13 ILE 48 - HD2 ARG+ 74 18.57 +/- 0.92 0.001% * 0.0814% (0.10 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 24.34 +/- 0.79 0.000% * 0.1373% (0.16 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 48.61 +/- 6.41 0.000% * 0.3649% (0.43 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 72.09 +/- 6.84 0.000% * 0.1504% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 199.7: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.38 +/- 0.65 100.000% *100.0000% (0.42 6.00 199.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 753 (0.94, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 6.0, residual support = 199.7: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.87 +/- 0.20 99.994% * 99.4568% (0.42 6.00 199.73) = 100.000% kept T HG LEU 57 - HD3 ARG+ 74 16.39 +/- 1.31 0.003% * 0.3264% (0.41 0.02 0.02) = 0.000% QD1 LEU 37 - HD3 ARG+ 74 20.19 +/- 1.40 0.001% * 0.1646% (0.21 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 18.27 +/- 0.67 0.002% * 0.0522% (0.07 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 3.41, residual support = 114.0: O T HA ARG+ 74 - HB3 ARG+ 74 2.87 +/- 0.07 67.411% * 33.1275% (0.44 5.98 199.73) = 57.072% kept O T HD2 ARG+ 74 - HB3 ARG+ 74 3.46 +/- 0.34 25.251% * 66.4507% (0.99 5.39 199.73) = 42.883% QB TYR 77 - HB3 ARG+ 74 4.29 +/- 0.38 7.335% * 0.2423% (0.97 0.02 38.45) = 0.045% HB2 HIS 80 - HB3 ARG+ 74 14.78 +/- 0.48 0.004% * 0.1795% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 199.7: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.38 +/- 0.65 99.666% * 98.2779% (0.96 6.00 199.73) = 99.999% kept HB2 ASP- 54 - HB3 ARG+ 74 10.71 +/- 1.04 0.185% * 0.3276% (0.96 0.02 0.02) = 0.001% HB2 ASP- 70 - HB3 ARG+ 74 11.47 +/- 0.47 0.108% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 63 - HB3 ARG+ 74 14.74 +/- 0.56 0.024% * 0.2594% (0.76 0.02 0.02) = 0.000% HB2 ASP- 30 - HB3 ARG+ 74 16.14 +/- 0.53 0.013% * 0.2594% (0.76 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ARG+ 74 20.93 +/- 0.58 0.003% * 0.3211% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 ARG+ 74 22.93 +/- 0.65 0.002% * 0.2196% (0.64 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ARG+ 74 34.35 +/- 4.35 0.000% * 0.0756% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 5.3, residual support = 199.4: O T HD2 ARG+ 74 - HB2 ARG+ 74 2.96 +/- 0.78 50.531% * 99.1938% (0.99 5.31 199.73) = 99.810% kept O T HA ARG+ 74 - HB2 ARG+ 74 2.90 +/- 0.06 43.297% * 0.1678% (0.44 0.02 199.73) = 0.145% QB TYR 77 - HB2 ARG+ 74 4.16 +/- 0.32 6.170% * 0.3668% (0.97 0.02 38.45) = 0.045% HB2 HIS 80 - HB2 ARG+ 74 15.40 +/- 0.43 0.002% * 0.2717% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 199.7: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.87 +/- 0.20 99.899% * 96.2978% (0.96 6.00 199.73) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 11.19 +/- 0.87 0.035% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 12.27 +/- 1.09 0.019% * 0.2990% (0.90 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 12.25 +/- 0.52 0.017% * 0.2983% (0.89 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 13.16 +/- 0.95 0.013% * 0.2699% (0.81 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 15.59 +/- 0.95 0.005% * 0.2705% (0.81 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 16.39 +/- 1.31 0.003% * 0.3203% (0.96 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.80 +/- 0.70 0.003% * 0.2705% (0.81 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 16.95 +/- 0.75 0.002% * 0.2699% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 19.70 +/- 0.67 0.001% * 0.2898% (0.87 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 19.71 +/- 0.48 0.001% * 0.2699% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 22.13 +/- 0.76 0.001% * 0.2904% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 21.63 +/- 1.05 0.001% * 0.2346% (0.70 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 24.85 +/- 0.78 0.000% * 0.2352% (0.70 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 27.73 +/- 3.14 0.000% * 0.0566% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 36.24 +/- 4.42 0.000% * 0.0567% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.03, residual support = 149.7: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.63 +/- 0.28 63.666% * 61.9527% (0.97 5.38 199.73) = 74.942% kept O T HA ARG+ 74 - HG3 ARG+ 74 2.97 +/- 0.48 35.700% * 36.9378% (0.51 6.08 199.73) = 25.055% QB TYR 77 - HG3 ARG+ 74 6.18 +/- 0.29 0.472% * 0.2303% (0.97 0.02 38.45) = 0.002% HB2 HIS 80 - HG LEU 57 7.65 +/- 0.68 0.137% * 0.1490% (0.63 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.33 +/- 0.58 0.021% * 0.2298% (0.97 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 16.53 +/- 0.72 0.001% * 0.2298% (0.97 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.48 +/- 0.57 0.002% * 0.1212% (0.51 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.97 +/- 0.58 0.001% * 0.1493% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 199.7: O HD3 ARG+ 74 - HG2 ARG+ 74 2.63 +/- 0.27 99.706% * 97.9253% (0.96 6.00 199.73) = 100.000% kept HE3 LYS+ 33 - HG13 ILE 48 8.30 +/- 0.72 0.121% * 0.0510% (0.15 0.02 0.02) = 0.000% HB2 ASP- 70 - HG2 ARG+ 74 11.20 +/- 1.36 0.020% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 63 - HG13 ILE 48 8.82 +/- 0.55 0.092% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG2 ARG+ 74 12.67 +/- 1.32 0.014% * 0.3040% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HG13 ILE 48 10.34 +/- 0.21 0.031% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG2 ARG+ 74 15.73 +/- 1.23 0.003% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HG2 ARG+ 74 16.37 +/- 1.14 0.002% * 0.2751% (0.81 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 14.33 +/- 0.73 0.005% * 0.0475% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 21.86 +/- 1.07 0.000% * 0.2954% (0.87 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 18.21 +/- 1.06 0.001% * 0.0563% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 21.25 +/- 4.63 0.004% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 24.63 +/- 0.81 0.000% * 0.2391% (0.70 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 19.38 +/- 0.88 0.001% * 0.0524% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 19.99 +/- 0.92 0.001% * 0.0413% (0.12 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 36.15 +/- 4.47 0.000% * 0.0577% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.454, support = 3.85, residual support = 128.7: O T HA ARG+ 74 - HG2 ARG+ 74 2.43 +/- 0.61 67.365% * 46.3216% (0.70 5.97 199.73) = 64.438% kept O T HD2 ARG+ 74 - HG2 ARG+ 74 2.78 +/- 0.25 32.331% * 53.2636% (0.90 5.40 199.73) = 35.561% QB TYR 77 - HG2 ARG+ 74 6.12 +/- 0.28 0.244% * 0.2062% (0.94 0.02 38.45) = 0.001% HB2 HIS 80 - HG13 ILE 48 8.22 +/- 0.40 0.050% * 0.0165% (0.08 0.02 0.02) = 0.000% QB TYR 77 - HG13 ILE 48 11.20 +/- 0.80 0.009% * 0.0356% (0.16 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 17.13 +/- 0.51 0.001% * 0.0958% (0.44 0.02 0.02) = 0.000% HA ARG+ 74 - HG13 ILE 48 15.53 +/- 0.80 0.001% * 0.0268% (0.12 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG13 ILE 48 18.57 +/- 0.92 0.000% * 0.0340% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.952, support = 0.0198, residual support = 0.0198: HA VAL 73 - HA ARG+ 78 8.15 +/- 0.32 95.138% * 81.6578% (0.96 0.02 0.02) = 98.865% kept HB2 PHE 16 - HA ARG+ 78 13.60 +/- 0.81 4.862% * 18.3422% (0.22 0.02 0.02) = 1.135% Distance limit 5.50 A violated in 20 structures by 2.65 A, eliminated. Peak unassigned. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.0962, support = 0.0113, residual support = 0.0113: HB2 ASP- 6 - HA ARG+ 78 7.36 +/- 0.29 86.038% * 8.5798% (0.17 0.02 0.02) = 56.514% kept HB2 TYR 5 - HA ARG+ 78 10.19 +/- 0.27 12.531% * 42.4961% (0.84 0.02 0.02) = 40.768% HG2 GLU- 36 - HA ARG+ 78 16.47 +/- 0.80 0.732% * 39.2288% (0.78 0.02 0.02) = 2.198% QB ASN 88 - HA ARG+ 78 16.55 +/- 0.68 0.700% * 9.6952% (0.19 0.02 0.02) = 0.519% Distance limit 5.50 A violated in 20 structures by 1.86 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 4.58, residual support = 62.6: O T HG3 ARG+ 78 - HA ARG+ 78 2.51 +/- 0.37 89.634% * 82.1659% (0.95 4.68 64.01) = 97.818% kept QG2 THR 10 - HA ARG+ 78 3.74 +/- 0.08 10.142% * 16.1935% (0.33 2.64 5.68) = 2.181% HB3 LYS+ 20 - HA ARG+ 78 8.30 +/- 0.35 0.102% * 0.3391% (0.92 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 78 10.60 +/- 1.63 0.034% * 0.3584% (0.97 0.02 0.02) = 0.000% HB3 LEU 68 - HA ARG+ 78 11.29 +/- 0.67 0.016% * 0.3513% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ARG+ 78 9.53 +/- 0.44 0.041% * 0.1345% (0.36 0.02 0.02) = 0.000% QG2 THR 11 - HA ARG+ 78 10.29 +/- 0.55 0.027% * 0.0997% (0.27 0.02 0.02) = 0.000% QG2 THR 2 - HA ARG+ 78 14.61 +/- 1.43 0.003% * 0.3576% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.44, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.712, support = 3.76, residual support = 52.3: O T HG2 ARG+ 78 - HA ARG+ 78 3.07 +/- 0.47 73.059% * 60.4001% (0.87 4.60 64.01) = 81.736% kept QG2 THR 10 - HA ARG+ 78 3.74 +/- 0.08 25.487% * 38.6788% (0.97 2.64 5.68) = 18.260% T HG13 ILE 9 - HA ARG+ 78 7.75 +/- 0.83 0.445% * 0.2825% (0.94 0.02 0.02) = 0.002% T HG12 ILE 79 - HA ARG+ 78 6.62 +/- 0.16 0.865% * 0.0652% (0.22 0.02 62.64) = 0.001% HG2 LYS+ 58 - HA ARG+ 78 9.00 +/- 0.29 0.133% * 0.1540% (0.51 0.02 0.02) = 0.000% QB ALA 13 - HA ARG+ 78 14.17 +/- 0.27 0.009% * 0.1893% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ARG+ 78 19.24 +/- 0.27 0.001% * 0.1099% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ARG+ 78 19.87 +/- 0.28 0.001% * 0.1203% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 770 (1.72, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 2.64, residual support = 5.68: QG2 THR 10 - HA ARG+ 78 3.74 +/- 0.08 99.592% * 87.3122% (0.38 2.64 5.68) = 99.995% kept HB3 LYS+ 58 - HA ARG+ 78 10.24 +/- 0.35 0.245% * 1.3724% (0.78 0.02 0.02) = 0.004% HB VAL 4 - HA ARG+ 78 13.68 +/- 0.16 0.042% * 1.1064% (0.63 0.02 0.02) = 0.001% HB3 LEU 71 - HA ARG+ 78 12.58 +/- 0.39 0.070% * 0.4265% (0.24 0.02 0.02) = 0.000% HG LEU 37 - HA ARG+ 78 16.69 +/- 1.53 0.015% * 1.6178% (0.92 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 16.97 +/- 0.64 0.012% * 0.7668% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA ARG+ 78 19.71 +/- 0.54 0.005% * 1.6764% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ARG+ 78 16.40 +/- 0.45 0.015% * 0.4755% (0.27 0.02 0.02) = 0.000% QB LYS+ 92 - HA ARG+ 78 21.01 +/- 1.29 0.004% * 1.2419% (0.71 0.02 0.02) = 0.000% QD LYS+ 109 - HA ARG+ 78 38.56 +/- 5.92 0.000% * 1.0373% (0.59 0.02 0.02) = 0.000% QB LYS+ 119 - HA ARG+ 78 65.92 +/- 6.21 0.000% * 1.4835% (0.84 0.02 0.02) = 0.000% QB LYS+ 120 - HA ARG+ 78 69.54 +/- 6.07 0.000% * 1.4835% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 771 (1.77, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.654, support = 4.51, residual support = 62.7: O T QB ARG+ 78 - HA ARG+ 78 2.47 +/- 0.13 91.947% * 78.5709% (0.67 4.60 64.01) = 97.985% kept QG2 THR 10 - HA ARG+ 78 3.74 +/- 0.08 7.996% * 18.5807% (0.27 2.64 5.68) = 2.015% HB3 LYS+ 58 - HA ARG+ 78 10.24 +/- 0.35 0.019% * 0.2755% (0.54 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA ARG+ 78 10.75 +/- 0.36 0.014% * 0.3415% (0.67 0.02 0.02) = 0.000% QD1 LEU 71 - HA ARG+ 78 12.15 +/- 1.08 0.008% * 0.3799% (0.74 0.02 0.02) = 0.000% HB2 LEU 61 - HA ARG+ 78 12.38 +/- 0.24 0.006% * 0.4312% (0.84 0.02 0.02) = 0.000% HB3 LEU 71 - HA ARG+ 78 12.58 +/- 0.39 0.006% * 0.2229% (0.44 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 16.09 +/- 0.21 0.001% * 0.1866% (0.36 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ARG+ 78 16.40 +/- 0.45 0.001% * 0.2044% (0.40 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HA ARG+ 78 19.56 +/- 0.29 0.000% * 0.3216% (0.63 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 16.97 +/- 0.64 0.001% * 0.1240% (0.24 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 38.83 +/- 5.81 0.000% * 0.3610% (0.71 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) Peak 773 (2.75, 1.75, 35.07 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 TYR 5 - QB ARG+ 78 11.13 +/- 0.25 14.584% * 37.9029% (0.89 0.02 0.02) = 47.849% HB2 ASP- 6 - QB ARG+ 78 8.45 +/- 0.31 75.113% * 6.5210% (0.15 0.02 0.02) = 42.398% T HG2 GLU- 36 - QB ARG+ 78 16.14 +/- 0.77 1.654% * 32.2987% (0.76 0.02 0.02) = 4.624% HB2 TYR 5 - HB3 LYS+ 66 13.73 +/- 0.22 4.140% * 7.1530% (0.17 0.02 0.02) = 2.563% QB ASN 88 - QB ARG+ 78 14.21 +/- 0.56 3.455% * 7.4016% (0.17 0.02 0.02) = 2.214% T HG2 GLU- 36 - HB3 LYS+ 66 19.19 +/- 0.67 0.567% * 6.0954% (0.14 0.02 0.02) = 0.299% HB2 ASP- 6 - HB3 LYS+ 66 20.30 +/- 0.21 0.394% * 1.2306% (0.03 0.02 0.02) = 0.042% QB ASN 88 - HB3 LYS+ 66 26.17 +/- 1.56 0.093% * 1.3968% (0.03 0.02 0.02) = 0.011% Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.918, support = 0.019, residual support = 0.019: HA VAL 73 - QB ARG+ 78 8.21 +/- 0.21 83.992% * 60.8321% (0.97 0.02 0.02) = 94.811% kept HB2 PHE 16 - QB ARG+ 78 12.32 +/- 0.79 8.135% * 23.2922% (0.37 0.02 0.02) = 3.516% HA VAL 73 - HB3 LYS+ 66 12.22 +/- 0.29 7.845% * 11.4801% (0.18 0.02 0.02) = 1.671% HB2 PHE 16 - HB3 LYS+ 66 31.36 +/- 0.74 0.027% * 4.3957% (0.07 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.6, residual support = 64.0: O T HA ARG+ 78 - QB ARG+ 78 2.47 +/- 0.13 100.000% * 99.9181% (0.86 4.60 64.01) = 100.000% kept T HA ARG+ 78 - HB3 LYS+ 66 19.56 +/- 0.29 0.000% * 0.0819% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) HG12 ILE 79 - HG12 ILE 79 (0.08) Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 4.6, residual support = 64.0: O T HA ARG+ 78 - HG2 ARG+ 78 3.07 +/- 0.47 97.980% * 99.6178% (0.89 4.60 64.01) = 99.997% kept T HA ARG+ 78 - HG13 ILE 9 7.75 +/- 0.83 0.685% * 0.3020% (0.62 0.02 0.02) = 0.002% T HA ARG+ 78 - HG12 ILE 79 6.62 +/- 0.16 1.334% * 0.0801% (0.16 0.02 62.64) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.68, residual support = 64.0: O T HA ARG+ 78 - HG3 ARG+ 78 2.51 +/- 0.37 100.000% *100.0000% (0.89 4.68 64.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 1.0, residual support = 1.0: O HA ARG+ 115 - QB ARG+ 115 2.42 +/- 0.14 99.968% * 75.4184% (0.32 1.00 1.00) = 99.998% kept HA LYS+ 118 - QB ARG+ 115 9.36 +/- 0.49 0.032% * 3.8786% (0.81 0.02 0.02) = 0.002% T HA GLU- 89 - QB ARG+ 115 46.34 +/- 8.67 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% HA GLU- 98 - QB ARG+ 115 42.09 +/- 6.49 0.000% * 3.9834% (0.84 0.02 0.02) = 0.000% HA VAL 84 - QB ARG+ 115 47.26 +/- 6.97 0.000% * 4.0190% (0.84 0.02 0.02) = 0.000% HB THR 14 - QB ARG+ 115 48.97 +/- 6.39 0.000% * 3.8018% (0.80 0.02 0.02) = 0.000% T HA LEU 37 - QB ARG+ 115 49.06 +/- 6.62 0.000% * 3.6043% (0.76 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 46.01 +/- 7.22 0.000% * 0.7954% (0.17 0.02 0.02) = 0.000% HA1 GLY 72 - QB ARG+ 115 60.70 +/- 7.98 0.000% * 0.8948% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 0.0155, residual support = 0.0155: HB2 TYR 100 - QB ARG+ 115 39.25 +/- 4.65 68.407% * 32.6802% (0.68 0.02 0.02) = 77.252% kept T HD3 ARG+ 47 - QB ARG+ 115 49.60 +/- 7.42 18.441% * 18.2976% (0.38 0.02 0.02) = 11.660% T HE2 LYS+ 58 - QB ARG+ 115 59.67 +/- 8.16 6.519% * 37.6748% (0.78 0.02 0.02) = 8.487% T HB2 ASP- 52 - QB ARG+ 115 59.74 +/- 7.56 6.634% * 11.3474% (0.23 0.02 0.02) = 2.601% Distance limit 5.50 A violated in 20 structures by 33.75 A, eliminated. Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.0, residual support = 154.1: O T HA MET 26 - HB3 MET 26 2.99 +/- 0.16 99.720% * 98.2701% (0.69 5.00 154.10) = 99.999% kept HA GLU- 3 - HB3 MET 26 8.65 +/- 0.33 0.176% * 0.2594% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HB3 MET 26 10.55 +/- 0.58 0.059% * 0.2755% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HB3 MET 26 11.01 +/- 0.47 0.045% * 0.0702% (0.12 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 23.35 +/- 0.78 0.000% * 0.1505% (0.26 0.02 0.02) = 0.000% T HA GLU- 101 - HB3 MET 26 30.97 +/- 4.80 0.000% * 0.3702% (0.65 0.02 0.02) = 0.000% HA GLU- 94 - HB3 MET 26 30.82 +/- 2.16 0.000% * 0.3931% (0.69 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 67.51 +/- 8.47 0.000% * 0.2110% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.0, residual support = 154.1: O T HA MET 26 - HB2 MET 26 2.69 +/- 0.17 99.831% * 98.2701% (0.69 5.00 154.10) = 100.000% kept T HA GLU- 3 - HB2 MET 26 8.18 +/- 0.37 0.130% * 0.2594% (0.45 0.02 0.02) = 0.000% HA LEU 71 - HB2 MET 26 11.59 +/- 0.57 0.021% * 0.2755% (0.48 0.02 0.02) = 0.000% HA LEU 35 - HB2 MET 26 11.45 +/- 0.27 0.018% * 0.0702% (0.12 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 24.15 +/- 0.63 0.000% * 0.1505% (0.26 0.02 0.02) = 0.000% T HA GLU- 101 - HB2 MET 26 31.46 +/- 4.98 0.000% * 0.3702% (0.65 0.02 0.02) = 0.000% HA GLU- 94 - HB2 MET 26 31.80 +/- 2.24 0.000% * 0.3931% (0.69 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 68.06 +/- 8.44 0.000% * 0.2110% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.23, residual support = 154.1: O T HG3 MET 26 - HB2 MET 26 2.89 +/- 0.18 99.999% * 99.7890% (0.63 5.23 154.10) = 100.000% kept HB3 ASP- 55 - HB2 MET 26 23.36 +/- 0.59 0.000% * 0.1453% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 MET 26 21.72 +/- 0.70 0.001% * 0.0657% (0.11 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.19, 2.00, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.686, support = 5.0, residual support = 154.1: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 94.205% * 96.4802% (0.69 5.00 154.10) = 99.977% kept T HG LEU 68 - HB3 MET 26 3.72 +/- 0.93 4.682% * 0.3859% (0.69 0.02 43.56) = 0.020% HB2 LEU 68 - HB3 MET 26 4.63 +/- 0.98 0.759% * 0.3634% (0.65 0.02 43.56) = 0.003% T HG2 PRO 23 - HB3 MET 26 4.97 +/- 0.62 0.339% * 0.1095% (0.19 0.02 29.08) = 0.000% HG2 GLU- 3 - HB3 MET 26 9.25 +/- 1.48 0.008% * 0.3928% (0.70 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 MET 26 9.32 +/- 0.83 0.005% * 0.3928% (0.70 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 26 11.46 +/- 0.99 0.001% * 0.0779% (0.14 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 MET 26 14.42 +/- 0.93 0.000% * 0.2704% (0.48 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 MET 26 15.88 +/- 0.41 0.000% * 0.3634% (0.65 0.02 0.02) = 0.000% T HB2 GLU- 36 - HB3 MET 26 13.92 +/- 0.97 0.000% * 0.1478% (0.26 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 24.85 +/- 0.77 0.000% * 0.3859% (0.69 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 26.84 +/- 3.40 0.000% * 0.3009% (0.53 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 28.53 +/- 4.34 0.000% * 0.3289% (0.58 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.23, residual support = 154.1: O HG3 MET 26 - HB3 MET 26 2.73 +/- 0.20 99.999% * 99.7890% (0.63 5.23 154.10) = 100.000% kept HB3 ASP- 55 - HB3 MET 26 22.53 +/- 0.80 0.000% * 0.1453% (0.24 0.02 0.02) = 0.000% HB3 ASP- 83 - HB3 MET 26 21.01 +/- 1.09 0.001% * 0.0657% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.95, 2.00, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.0, residual support = 154.1: O T HG2 MET 26 - HB3 MET 26 2.43 +/- 0.18 99.978% * 97.6186% (0.68 5.00 154.10) = 100.000% kept HE2 LYS+ 33 - HB3 MET 26 11.47 +/- 1.08 0.012% * 0.3510% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 MET 26 12.31 +/- 0.65 0.007% * 0.3510% (0.61 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 MET 26 16.27 +/- 1.22 0.001% * 0.3510% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 MET 26 17.02 +/- 0.93 0.001% * 0.4010% (0.69 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 26 22.09 +/- 0.83 0.000% * 0.3629% (0.63 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 23.12 +/- 0.59 0.000% * 0.0709% (0.12 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 24.79 +/- 1.15 0.000% * 0.0901% (0.16 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 41.44 +/- 7.64 0.000% * 0.4037% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 793 (2.95, 2.19, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.0, residual support = 154.1: O T HG2 MET 26 - HB2 MET 26 2.70 +/- 0.23 99.970% * 97.6186% (0.68 5.00 154.10) = 100.000% kept HE2 LYS+ 33 - HB2 MET 26 11.95 +/- 1.20 0.016% * 0.3510% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 MET 26 12.72 +/- 0.62 0.010% * 0.3510% (0.61 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 MET 26 17.21 +/- 1.14 0.002% * 0.3510% (0.61 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 MET 26 17.89 +/- 0.75 0.001% * 0.4010% (0.69 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 MET 26 22.87 +/- 0.64 0.000% * 0.3629% (0.63 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 23.41 +/- 0.57 0.000% * 0.0709% (0.12 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 25.78 +/- 1.18 0.000% * 0.0901% (0.16 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 41.89 +/- 7.68 0.000% * 0.4037% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 5.23, residual support = 154.1: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 99.991% * 97.7189% (0.92 5.23 154.10) = 100.000% kept HE2 LYS+ 33 - HG3 MET 26 9.37 +/- 1.19 0.006% * 0.3362% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 MET 26 10.22 +/- 0.64 0.003% * 0.3362% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 MET 26 18.21 +/- 1.32 0.000% * 0.3362% (0.83 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 MET 26 18.71 +/- 1.00 0.000% * 0.3841% (0.95 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 23.75 +/- 1.00 0.000% * 0.3476% (0.86 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 24.65 +/- 1.11 0.000% * 0.0863% (0.21 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 23.66 +/- 0.95 0.000% * 0.0679% (0.17 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 40.63 +/- 8.11 0.000% * 0.3867% (0.95 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.23, residual support = 154.1: O T HA MET 26 - HG3 MET 26 2.67 +/- 0.42 99.935% * 97.7454% (0.83 5.23 154.10) = 100.000% kept HA GLU- 3 - HG3 MET 26 10.73 +/- 0.25 0.040% * 0.3602% (0.80 0.02 0.02) = 0.000% HA LEU 71 - HG3 MET 26 11.82 +/- 0.45 0.020% * 0.2099% (0.46 0.02 0.02) = 0.000% HB THR 2 - HG3 MET 26 15.71 +/- 0.46 0.004% * 0.1075% (0.24 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 22.35 +/- 0.64 0.000% * 0.2442% (0.54 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 MET 26 29.72 +/- 5.28 0.000% * 0.4303% (0.95 0.02 0.02) = 0.000% HA GLU- 94 - HG3 MET 26 30.21 +/- 2.13 0.000% * 0.3741% (0.83 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 27.72 +/- 4.73 0.000% * 0.1075% (0.24 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 29.08 +/- 1.26 0.000% * 0.1075% (0.24 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 66.62 +/- 8.90 0.000% * 0.3132% (0.69 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.967, support = 5.0, residual support = 154.1: O T HA MET 26 - HG2 MET 26 3.55 +/- 0.28 99.456% * 98.2701% (0.97 5.00 154.10) = 99.999% kept HA GLU- 3 - HG2 MET 26 10.69 +/- 0.29 0.149% * 0.2594% (0.64 0.02 0.02) = 0.000% HA LEU 35 - HG2 MET 26 9.54 +/- 0.44 0.315% * 0.0702% (0.17 0.02 0.02) = 0.000% HA LEU 71 - HG2 MET 26 11.82 +/- 0.37 0.078% * 0.2755% (0.68 0.02 0.02) = 0.000% HB THR 85 - HG2 MET 26 21.87 +/- 0.66 0.002% * 0.1505% (0.37 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 MET 26 29.29 +/- 4.84 0.001% * 0.3702% (0.91 0.02 0.02) = 0.000% HA GLU- 94 - HG2 MET 26 29.76 +/- 1.98 0.000% * 0.3931% (0.97 0.02 0.02) = 0.000% HA ALA 116 - HG2 MET 26 66.28 +/- 8.49 0.000% * 0.2110% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.23, residual support = 154.1: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 100.000% * 99.8148% (0.98 5.23 154.10) = 100.000% kept HB3 ASP- 83 - HG2 MET 26 19.55 +/- 0.88 0.000% * 0.1182% (0.30 0.02 0.02) = 0.000% T HB3 ASP- 55 - HG2 MET 26 23.18 +/- 0.64 0.000% * 0.0671% (0.17 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 803 (2.19, 2.95, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.967, support = 5.0, residual support = 154.1: O T HB2 MET 26 - HG2 MET 26 2.70 +/- 0.23 93.135% * 96.3270% (0.97 5.00 154.10) = 99.978% kept HG LEU 68 - HG2 MET 26 5.18 +/- 0.87 4.035% * 0.3853% (0.97 0.02 43.56) = 0.017% HB2 LEU 68 - HG2 MET 26 6.30 +/- 0.60 0.800% * 0.3931% (0.99 0.02 43.56) = 0.004% HG2 PRO 23 - HG2 MET 26 5.28 +/- 0.49 1.914% * 0.0532% (0.13 0.02 29.08) = 0.001% HG2 GLU- 3 - HG2 MET 26 11.05 +/- 1.46 0.038% * 0.3718% (0.93 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 MET 26 11.12 +/- 0.78 0.023% * 0.3718% (0.93 0.02 0.02) = 0.000% HB ILE 48 - HG2 MET 26 10.90 +/- 0.63 0.026% * 0.1475% (0.37 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 MET 26 12.09 +/- 1.01 0.015% * 0.2384% (0.60 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 26 12.42 +/- 0.80 0.012% * 0.1762% (0.44 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 MET 26 15.82 +/- 0.75 0.002% * 0.3931% (0.99 0.02 0.02) = 0.000% QG GLU- 98 - HG2 MET 26 25.36 +/- 3.33 0.000% * 0.3718% (0.93 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 24.07 +/- 0.64 0.000% * 0.3853% (0.97 0.02 0.02) = 0.000% QG GLU- 101 - HG2 MET 26 27.02 +/- 4.38 0.000% * 0.3853% (0.97 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 5.0, residual support = 154.1: O T HB3 MET 26 - HG2 MET 26 2.43 +/- 0.18 92.833% * 97.8929% (0.93 5.00 154.10) = 99.991% kept HG3 PRO 23 - HG2 MET 26 3.99 +/- 0.38 6.051% * 0.1032% (0.25 0.02 29.08) = 0.007% HB3 LYS+ 34 - HG2 MET 26 5.30 +/- 0.37 0.944% * 0.1856% (0.44 0.02 0.02) = 0.002% T HB2 LYS+ 33 - HG2 MET 26 7.31 +/- 0.35 0.156% * 0.1856% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 MET 26 14.24 +/- 0.70 0.002% * 0.3591% (0.86 0.02 0.02) = 0.000% HB ILE 9 - HG2 MET 26 13.83 +/- 0.64 0.003% * 0.2511% (0.60 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 12.13 +/- 0.57 0.006% * 0.1032% (0.25 0.02 0.02) = 0.000% HG3 MET 46 - HG2 MET 26 15.62 +/- 0.39 0.001% * 0.1554% (0.37 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 15.81 +/- 0.56 0.001% * 0.0922% (0.22 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 21.60 +/- 0.91 0.000% * 0.3712% (0.88 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 26.63 +/- 5.68 0.000% * 0.3006% (0.72 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 5.31, residual support = 123.1: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 99.076% * 98.6857% (0.56 5.31 123.15) = 99.996% kept HB3 GLU- 36 - HB3 MET 46 3.94 +/- 0.38 0.921% * 0.3716% (0.56 0.02 0.02) = 0.003% HB2 LYS+ 33 - HB3 MET 46 10.22 +/- 0.40 0.003% * 0.3083% (0.46 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 MET 46 14.80 +/- 0.58 0.000% * 0.1314% (0.20 0.02 0.02) = 0.000% T HG3 PRO 23 - HB3 MET 46 17.68 +/- 0.30 0.000% * 0.3716% (0.56 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 MET 46 20.38 +/- 0.31 0.000% * 0.1314% (0.20 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.82, 1.96, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 5.31, residual support = 123.1: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 99.963% * 98.6013% (0.78 5.31 123.15) = 100.000% kept HB2 LEU 35 - HB2 MET 46 7.14 +/- 0.24 0.022% * 0.3755% (0.79 0.02 0.02) = 0.000% HG LEU 35 - HB2 MET 46 9.00 +/- 0.33 0.006% * 0.3755% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB2 MET 46 8.72 +/- 0.56 0.008% * 0.2602% (0.55 0.02 0.02) = 0.000% HB2 LEU 50 - HB2 MET 46 14.02 +/- 0.53 0.000% * 0.2145% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - HB2 MET 46 12.05 +/- 0.17 0.001% * 0.0688% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 MET 46 17.35 +/- 0.57 0.000% * 0.1044% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 4.31, residual support = 123.1: O T HG2 MET 46 - HB2 MET 46 2.72 +/- 0.34 98.702% * 98.4031% (0.66 4.31 123.15) = 99.998% kept T HG3 GLU- 36 - HB2 MET 46 5.97 +/- 0.47 1.236% * 0.1686% (0.24 0.02 0.02) = 0.002% HG2 GLN 49 - HB2 MET 46 10.04 +/- 0.78 0.051% * 0.5043% (0.73 0.02 0.02) = 0.000% QG GLU- 94 - HB2 MET 46 14.44 +/- 2.02 0.010% * 0.5273% (0.77 0.02 0.02) = 0.000% T HG2 PRO 23 - HB2 MET 46 19.59 +/- 0.34 0.001% * 0.3967% (0.58 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.62, residual support = 123.1: O HG2 MET 46 - HB3 MET 46 2.69 +/- 0.13 99.394% * 98.5081% (0.48 4.62 123.15) = 99.999% kept HG3 GLU- 36 - HB3 MET 46 6.63 +/- 0.42 0.487% * 0.1575% (0.18 0.02 0.02) = 0.001% HG2 GLN 49 - HB3 MET 46 8.52 +/- 0.76 0.111% * 0.4712% (0.53 0.02 0.02) = 0.001% QG GLU- 94 - HB3 MET 46 14.78 +/- 2.11 0.006% * 0.4926% (0.56 0.02 0.02) = 0.000% HG2 PRO 23 - HB3 MET 46 18.66 +/- 0.32 0.001% * 0.3706% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.31, residual support = 123.1: O T HA MET 46 - HB3 MET 46 2.99 +/- 0.03 99.909% * 99.7619% (0.56 6.31 123.15) = 100.000% kept HA THR 11 - HB3 MET 46 9.62 +/- 0.32 0.091% * 0.2381% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.98, residual support = 123.1: O T HA MET 46 - HB2 MET 46 2.80 +/- 0.04 99.958% * 99.7489% (0.77 5.98 123.15) = 100.000% kept HA THR 11 - HB2 MET 46 10.26 +/- 0.30 0.042% * 0.2511% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 123.1: O T HA MET 46 - HG2 MET 46 2.80 +/- 0.55 99.775% * 99.7155% (0.69 5.27 123.15) = 99.999% kept HA THR 11 - HG2 MET 46 7.90 +/- 0.88 0.225% * 0.2845% (0.52 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 123.1: O HA MET 46 - HG3 MET 46 2.46 +/- 0.38 99.886% * 99.1612% (0.69 5.80 123.15) = 100.000% kept HA THR 11 - HG3 MET 46 8.04 +/- 0.29 0.110% * 0.2573% (0.52 0.02 0.02) = 0.000% HA THR 11 - HB2 GLU- 19 14.49 +/- 0.28 0.004% * 0.2497% (0.50 0.02 0.02) = 0.000% HA MET 46 - HB2 GLU- 19 19.70 +/- 0.30 0.001% * 0.3318% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 3.31, residual support = 34.1: O HA MET 18 - QG MET 18 2.46 +/- 0.28 99.990% * 98.3526% (0.17 3.31 34.13) = 100.000% kept HA ARG+ 47 - QG MET 18 13.96 +/- 0.58 0.004% * 0.2141% (0.06 0.02 0.02) = 0.000% HA SER 27 - QG MET 18 17.02 +/- 0.45 0.001% * 0.4559% (0.13 0.02 0.02) = 0.000% HA LEU 61 - QG MET 18 16.85 +/- 0.73 0.001% * 0.3554% (0.10 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 17.96 +/- 0.36 0.001% * 0.3554% (0.10 0.02 0.02) = 0.000% HA ASN 88 - QG MET 18 16.00 +/- 0.73 0.002% * 0.1565% (0.05 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 20.26 +/- 0.64 0.000% * 0.1099% (0.03 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 34.1: O T QG MET 18 - QB MET 18 2.08 +/- 0.04 99.981% * 98.5852% (0.83 3.00 34.13) = 100.000% kept HB3 HIS 80 - QB MET 18 9.05 +/- 0.20 0.015% * 0.1687% (0.21 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 12.13 +/- 0.21 0.003% * 0.3115% (0.39 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 13.90 +/- 0.79 0.001% * 0.2339% (0.30 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 17.77 +/- 0.33 0.000% * 0.4901% (0.62 0.02 0.02) = 0.000% HB3 ASP- 93 - QB MET 18 20.23 +/- 1.11 0.000% * 0.2107% (0.27 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.0, residual support = 116.0: O T HB2 TYR 5 - HA TYR 5 3.05 +/- 0.02 99.981% * 99.7269% (0.73 5.00 115.98) = 100.000% kept HB3 PHE 51 - HA TYR 5 12.95 +/- 0.41 0.017% * 0.0789% (0.15 0.02 0.02) = 0.000% HG2 GLU- 36 - HA TYR 5 18.73 +/- 0.84 0.002% * 0.1942% (0.36 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.453, support = 2.94, residual support = 71.5: O T HB3 TYR 5 - HA TYR 5 2.72 +/- 0.05 55.777% * 53.5374% (0.73 4.76 115.98) = 61.682% kept HB3 ASP- 75 - HA TYR 5 2.98 +/- 0.62 40.697% * 45.5722% (0.56 5.31 62.48) = 38.310% HB3 ASP- 6 - HA TYR 5 4.35 +/- 0.41 3.518% * 0.1094% (0.36 0.02 53.90) = 0.008% QG MET 18 - HA TYR 5 13.15 +/- 0.43 0.004% * 0.1632% (0.53 0.02 0.02) = 0.000% HB3 HIS 80 - HA TYR 5 15.98 +/- 0.14 0.001% * 0.2075% (0.68 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 15.73 +/- 0.25 0.001% * 0.0924% (0.30 0.02 0.02) = 0.000% QE LYS+ 99 - HA TYR 5 29.17 +/- 3.80 0.000% * 0.1008% (0.33 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 32.54 +/- 1.66 0.000% * 0.2170% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 827 (2.59, 2.59, 40.57 ppm): 1 diagonal assignment: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept Peak 828 (2.75, 2.75, 40.57 ppm): 1 diagonal assignment: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept Peak 829 (5.40, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 4.76, residual support = 116.0: O T HA TYR 5 - HB3 TYR 5 2.72 +/- 0.05 99.001% * 99.6528% (0.79 4.76 115.98) = 99.996% kept HA LYS+ 21 - HB3 TYR 5 5.89 +/- 0.22 0.999% * 0.3472% (0.65 0.02 3.47) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.41, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 5.0, residual support = 116.0: O T HA TYR 5 - HB2 TYR 5 3.05 +/- 0.02 98.055% * 99.8108% (0.59 5.00 115.98) = 99.996% kept HA LYS+ 21 - HB2 TYR 5 5.89 +/- 0.20 1.945% * 0.1892% (0.28 0.02 3.47) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.0, residual support = 178.2: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 99.999% * 99.0076% (0.58 6.00 178.22) = 100.000% kept HG2 GLU- 19 - HB2 TYR 22 12.38 +/- 0.68 0.001% * 0.2668% (0.47 0.02 0.02) = 0.000% HB2 GLN 49 - HB2 TYR 22 14.84 +/- 0.46 0.000% * 0.3266% (0.57 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 15.48 +/- 0.45 0.000% * 0.0659% (0.12 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 21.95 +/- 1.08 0.000% * 0.3332% (0.58 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 6.0, residual support = 178.2: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 6.00 178.22) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 6.75, residual support = 178.2: O T HA TYR 22 - HB3 TYR 22 2.91 +/- 0.23 99.945% * 99.6027% (0.60 6.75 178.22) = 100.000% kept HA LEU 50 - HB3 TYR 22 11.04 +/- 0.61 0.043% * 0.1224% (0.25 0.02 0.02) = 0.000% HA ALA 81 - HB3 TYR 22 13.45 +/- 0.38 0.012% * 0.2749% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 6.75, residual support = 178.2: O T HA TYR 22 - HB2 TYR 22 2.77 +/- 0.23 99.963% * 99.6029% (0.58 6.75 178.22) = 100.000% kept HA LEU 50 - HB2 TYR 22 11.32 +/- 0.58 0.028% * 0.1224% (0.24 0.02 0.02) = 0.000% HA ALA 81 - HB2 TYR 22 13.58 +/- 0.31 0.008% * 0.2748% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.75, residual support = 178.2: O T HB2 TYR 22 - HA TYR 22 2.77 +/- 0.23 100.000% *100.0000% (0.94 6.75 178.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 3.95, residual support = 78.9: O T QB TYR 77 - HA TYR 77 2.58 +/- 0.01 99.689% * 98.8771% (0.92 3.95 78.90) = 99.999% kept HD2 ARG+ 74 - HA TYR 77 8.09 +/- 0.74 0.123% * 0.5137% (0.95 0.02 38.45) = 0.001% HA ARG+ 74 - HA TYR 77 7.47 +/- 0.28 0.173% * 0.2131% (0.39 0.02 38.45) = 0.000% HB2 HIS 80 - HA TYR 77 11.20 +/- 0.15 0.015% * 0.3961% (0.73 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 3.95, residual support = 78.9: O T HA TYR 77 - QB TYR 77 2.58 +/- 0.01 99.996% * 98.2452% (0.71 3.95 78.90) = 100.000% kept HA ASP- 30 - QB TYR 77 14.61 +/- 0.23 0.003% * 0.5104% (0.73 0.02 0.02) = 0.000% HB THR 42 - QB TYR 77 20.06 +/- 0.35 0.000% * 0.1589% (0.23 0.02 0.02) = 0.000% HA MET 102 - QB TYR 77 29.63 +/- 3.14 0.000% * 0.2507% (0.36 0.02 0.02) = 0.000% HA SER 103 - QB TYR 77 30.80 +/- 3.32 0.000% * 0.2916% (0.42 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 37.11 +/- 5.36 0.000% * 0.3124% (0.45 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 52.36 +/- 6.22 0.000% * 0.2309% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) HA SER 45 - HA SER 45 (0.18) Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.74, residual support = 51.7: O T HB3 TYR 100 - HA TYR 100 2.94 +/- 0.17 98.476% * 98.7401% (1.00 4.74 51.74) = 99.999% kept HB2 ASP- 83 - HA SER 45 6.24 +/- 0.64 1.400% * 0.0788% (0.19 0.02 0.02) = 0.001% HB2 ASP- 83 - HA TYR 100 13.64 +/- 2.95 0.036% * 0.3189% (0.76 0.02 0.02) = 0.000% HB2 ASP- 83 - HA PHE 91 11.26 +/- 1.12 0.043% * 0.1334% (0.32 0.02 0.02) = 0.000% T HB3 TYR 100 - HA SER 45 14.90 +/- 3.07 0.012% * 0.1029% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA SER 45 12.03 +/- 0.71 0.023% * 0.0352% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA TYR 100 21.35 +/- 5.32 0.005% * 0.1424% (0.34 0.02 0.02) = 0.000% T HB3 TYR 100 - HA PHE 91 19.13 +/- 2.95 0.003% * 0.1742% (0.42 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 21.62 +/- 1.49 0.001% * 0.0539% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 91 21.72 +/- 1.06 0.001% * 0.0596% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 26.15 +/- 0.38 0.000% * 0.0318% (0.08 0.02 0.02) = 0.000% HB2 ASP- 54 - HA TYR 100 35.42 +/- 2.25 0.000% * 0.1288% (0.31 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.978, support = 4.26, residual support = 51.7: O T HB2 TYR 100 - HA TYR 100 2.77 +/- 0.22 95.872% * 97.9851% (0.98 4.26 51.74) = 99.996% kept HD3 ARG+ 47 - HA SER 45 4.81 +/- 0.20 3.989% * 0.0841% (0.18 0.02 0.02) = 0.004% HD3 ARG+ 47 - HA PHE 91 9.26 +/- 0.85 0.094% * 0.1424% (0.30 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA SER 45 11.42 +/- 1.09 0.030% * 0.0289% (0.06 0.02 0.02) = 0.000% T HB2 TYR 100 - HA SER 45 15.66 +/- 3.28 0.006% * 0.1136% (0.24 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 18.11 +/- 2.63 0.002% * 0.3405% (0.72 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA TYR 100 21.69 +/- 5.75 0.003% * 0.1169% (0.25 0.02 0.02) = 0.000% T HB2 TYR 100 - HA PHE 91 19.87 +/- 2.98 0.001% * 0.1923% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 21.07 +/- 1.66 0.001% * 0.1347% (0.29 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 20.76 +/- 1.79 0.001% * 0.1032% (0.22 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA PHE 91 20.03 +/- 1.73 0.001% * 0.0489% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 22.32 +/- 0.72 0.000% * 0.0796% (0.17 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 24.21 +/- 0.50 0.000% * 0.0610% (0.13 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 33.54 +/- 3.65 0.000% * 0.3221% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 34.63 +/- 2.76 0.000% * 0.2467% (0.52 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 51.7: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 99.997% * 98.7185% (0.98 3.44 51.74) = 100.000% kept HE3 LYS+ 32 - HB3 TYR 100 20.90 +/- 6.57 0.002% * 0.1460% (0.25 0.02 0.02) = 0.000% HD3 ARG+ 47 - HB3 TYR 100 17.47 +/- 2.62 0.000% * 0.4252% (0.73 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 32.61 +/- 3.93 0.000% * 0.4022% (0.69 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 33.68 +/- 3.25 0.000% * 0.3081% (0.53 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.44, residual support = 51.7: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 99.999% * 99.0233% (0.99 3.44 51.74) = 100.000% kept HB2 ASP- 83 - HB2 TYR 100 13.82 +/- 2.81 0.001% * 0.3758% (0.65 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 TYR 100 21.23 +/- 6.03 0.001% * 0.2604% (0.45 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 34.99 +/- 3.01 0.000% * 0.2388% (0.41 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 37.39 +/- 4.58 0.000% * 0.1017% (0.18 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.74, residual support = 51.7: O T HA TYR 100 - HB3 TYR 100 2.94 +/- 0.17 99.881% * 98.1043% (1.00 4.74 51.74) = 100.000% kept HA THR 41 - HB3 TYR 100 12.54 +/- 3.33 0.102% * 0.4002% (0.97 0.02 0.02) = 0.000% T HA SER 45 - HB3 TYR 100 14.90 +/- 3.07 0.013% * 0.3169% (0.76 0.02 0.02) = 0.000% T HA PHE 91 - HB3 TYR 100 19.13 +/- 2.95 0.003% * 0.3320% (0.80 0.02 0.02) = 0.000% HB THR 10 - HB3 TYR 100 23.70 +/- 2.86 0.001% * 0.3597% (0.87 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 TYR 100 26.60 +/- 3.80 0.000% * 0.3011% (0.73 0.02 0.02) = 0.000% HA PRO 23 - HB3 TYR 100 32.67 +/- 5.15 0.000% * 0.1859% (0.45 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 51.7: O T HA TYR 100 - HB2 TYR 100 2.77 +/- 0.22 99.957% * 97.8960% (1.00 4.26 51.74) = 100.000% kept HA THR 41 - HB2 TYR 100 13.22 +/- 3.34 0.035% * 0.4441% (0.97 0.02 0.02) = 0.000% T HA SER 45 - HB2 TYR 100 15.66 +/- 3.28 0.006% * 0.3517% (0.76 0.02 0.02) = 0.000% T HA PHE 91 - HB2 TYR 100 19.87 +/- 2.98 0.001% * 0.3685% (0.80 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 24.31 +/- 3.02 0.000% * 0.3992% (0.87 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 27.07 +/- 3.92 0.000% * 0.3342% (0.73 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 33.15 +/- 5.19 0.000% * 0.2063% (0.45 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (1.00) kept HA SER 113 - HA SER 113 (0.56) Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 51.4: O T HB2 TYR 107 - HA TYR 107 2.85 +/- 0.13 99.998% * 98.0621% (1.00 4.26 51.43) = 100.000% kept T HB2 TYR 107 - HA SER 113 21.26 +/- 1.13 0.001% * 0.2665% (0.58 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 107 33.33 +/- 6.90 0.000% * 0.2604% (0.57 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 107 31.49 +/- 7.55 0.000% * 0.2420% (0.53 0.02 0.02) = 0.000% T HB2 ASN 12 - HA TYR 107 31.92 +/- 7.81 0.000% * 0.1569% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 107 36.64 +/- 7.30 0.000% * 0.3989% (0.87 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 47.84 +/- 7.84 0.000% * 0.1402% (0.30 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 49.99 +/- 7.86 0.000% * 0.1509% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 54.14 +/- 8.34 0.000% * 0.2312% (0.50 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 48.74 +/- 7.52 0.000% * 0.0909% (0.20 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.94, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.991, support = 4.26, residual support = 51.4: O T HB3 TYR 107 - HA TYR 107 2.95 +/- 0.12 99.997% * 95.1461% (0.99 4.26 51.43) = 100.000% kept T HB3 TYR 107 - HA SER 113 19.86 +/- 1.27 0.001% * 0.2586% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA TYR 107 34.92 +/- 8.64 0.000% * 0.4259% (0.95 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA TYR 107 35.25 +/- 8.38 0.000% * 0.4259% (0.95 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 32.26 +/- 7.89 0.000% * 0.0695% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 32.20 +/- 8.37 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 39.85 +/- 7.60 0.000% * 0.4037% (0.90 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 107 40.93 +/- 8.06 0.000% * 0.3605% (0.80 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 107 40.81 +/- 6.91 0.000% * 0.4492% (1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 41.52 +/- 9.81 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA TYR 107 45.27 +/- 7.77 0.000% * 0.4259% (0.95 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 39.66 +/- 8.64 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 46.34 +/- 9.52 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA SER 113 52.24 +/- 9.51 0.000% * 0.2468% (0.55 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 52.51 +/- 9.44 0.000% * 0.2468% (0.55 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 57.28 +/- 8.64 0.000% * 0.2340% (0.52 0.02 0.02) = 0.000% HB2 ASP- 55 - HA SER 113 57.25 +/- 8.63 0.000% * 0.2089% (0.46 0.02 0.02) = 0.000% HB2 PHE 51 - HA SER 113 57.55 +/- 7.67 0.000% * 0.2603% (0.58 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 48.39 +/- 8.43 0.000% * 0.0403% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 61.69 +/- 9.16 0.000% * 0.2468% (0.55 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 49.52 +/- 8.08 0.000% * 0.0651% (0.14 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 58.23 +/-11.01 0.000% * 0.0457% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 56.95 +/- 9.66 0.000% * 0.0457% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 63.03 +/-10.84 0.000% * 0.0457% (0.10 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.92) kept HB2 ASN 12 - HB2 ASN 12 (0.12) Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 3.0, residual support = 51.4: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 100.000% * 97.7948% (0.91 3.00 51.43) = 100.000% kept HB2 PHE 91 - HB3 TYR 107 31.45 +/- 7.45 0.000% * 0.5397% (0.75 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB3 TYR 107 33.37 +/- 6.95 0.000% * 0.5655% (0.79 0.02 0.02) = 0.000% T HB2 ASN 12 - HB3 TYR 107 31.85 +/- 7.44 0.000% * 0.3999% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 TYR 107 37.00 +/- 7.33 0.000% * 0.7000% (0.98 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 859 (2.95, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.951, support = 3.0, residual support = 51.4: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 99.972% * 95.1384% (0.95 3.00 51.43) = 100.000% kept T HB3 PHE 91 - HB2 ASN 12 7.28 +/- 0.90 0.027% * 0.0371% (0.06 0.02 2.51) = 0.000% HB2 ASP- 55 - HB2 ASN 12 13.57 +/- 0.85 0.001% * 0.1494% (0.22 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASN 12 13.88 +/- 0.68 0.000% * 0.1651% (0.25 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 13.16 +/- 1.02 0.001% * 0.0292% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 TYR 107 34.01 +/- 8.60 0.000% * 0.5514% (0.83 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 34.38 +/- 8.27 0.000% * 0.5514% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 20.10 +/- 0.74 0.000% * 0.1445% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASN 12 21.20 +/- 1.38 0.000% * 0.1445% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 21.33 +/- 1.45 0.000% * 0.1445% (0.22 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 22.79 +/- 0.59 0.000% * 0.1607% (0.24 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 TYR 107 31.15 +/- 7.84 0.000% * 0.1415% (0.21 0.02 0.02) = 0.000% T HB3 TYR 107 - HB2 ASN 12 31.85 +/- 7.44 0.000% * 0.1662% (0.25 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 38.84 +/- 7.64 0.000% * 0.6135% (0.92 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 31.08 +/- 8.14 0.000% * 0.1113% (0.17 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 39.72 +/- 7.74 0.000% * 0.5701% (0.86 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 39.60 +/- 6.78 0.000% * 0.6300% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 44.06 +/- 7.82 0.000% * 0.5514% (0.83 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.42, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 51.4: O T HA TYR 107 - HB2 TYR 107 2.85 +/- 0.13 99.967% * 96.8427% (0.93 4.26 51.43) = 100.000% kept HA SER 103 - HB2 TYR 107 12.80 +/- 1.45 0.018% * 0.4592% (0.95 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 14.88 +/- 0.86 0.005% * 0.0785% (0.16 0.02 0.02) = 0.000% T HA SER 113 - HB2 TYR 107 21.26 +/- 1.13 0.001% * 0.4623% (0.95 0.02 0.02) = 0.000% HB THR 42 - HB2 ASN 12 17.32 +/- 0.83 0.002% * 0.1148% (0.24 0.02 0.02) = 0.000% HB THR 42 - HB2 TYR 107 29.97 +/- 6.75 0.001% * 0.4383% (0.90 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 16.94 +/- 1.02 0.003% * 0.0834% (0.17 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 23.79 +/- 5.50 0.001% * 0.1203% (0.25 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 17.71 +/- 0.49 0.002% * 0.0414% (0.09 0.02 0.02) = 0.000% T HA TYR 107 - HB2 ASN 12 31.92 +/- 7.81 0.000% * 0.1190% (0.24 0.02 0.02) = 0.000% HA ASP- 30 - HB2 TYR 107 36.93 +/- 8.64 0.000% * 0.1905% (0.39 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 40.69 +/- 8.47 0.000% * 0.3183% (0.65 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASN 12 22.96 +/- 0.67 0.000% * 0.0499% (0.10 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 41.16 +/- 7.77 0.000% * 0.2997% (0.62 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASN 12 26.72 +/- 0.63 0.000% * 0.0213% (0.04 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 40.91 +/- 5.96 0.000% * 0.1580% (0.33 0.02 0.02) = 0.000% HA ASP- 70 - HB2 TYR 107 46.24 +/- 9.08 0.000% * 0.0811% (0.17 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 48.74 +/- 7.52 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 861 (4.42, 2.95, 38.63 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 4.26, residual support = 51.4: O T HA TYR 107 - HB3 TYR 107 2.95 +/- 0.12 99.986% * 97.5743% (0.97 4.26 51.43) = 100.000% kept HA SER 103 - HB3 TYR 107 14.06 +/- 1.50 0.012% * 0.4627% (0.98 0.02 0.02) = 0.000% T HA SER 113 - HB3 TYR 107 19.86 +/- 1.27 0.001% * 0.4658% (0.98 0.02 0.02) = 0.000% HB THR 42 - HB3 TYR 107 31.16 +/- 6.94 0.000% * 0.4416% (0.93 0.02 0.02) = 0.000% HA ASP- 30 - HB3 TYR 107 38.23 +/- 8.71 0.000% * 0.1919% (0.41 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 TYR 107 41.81 +/- 8.60 0.000% * 0.3207% (0.68 0.02 0.02) = 0.000% HA GLN 56 - HB3 TYR 107 42.24 +/- 7.81 0.000% * 0.3020% (0.64 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 42.11 +/- 5.93 0.000% * 0.1592% (0.34 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 TYR 107 47.44 +/- 9.19 0.000% * 0.0818% (0.17 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.89, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG3 GLU- 3 - HG3 GLU- 3 Peak unassigned. Peak 863 (2.19, 2.19, 36.37 ppm): 6 diagonal assignments: HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept * HG2 GLU- 3 - HG2 GLU- 3 (0.95) QG GLU- 89 - QG GLU- 89 (0.78) QG GLU- 101 - QG GLU- 101 (0.74) QG GLU- 98 - QG GLU- 98 (0.52) HG3 GLU- 19 - HG3 GLU- 19 (0.17) Peak 864 (2.19, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 865 (4.22, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 866 (4.22, 2.19, 36.37 ppm): 72 chemical-shift based assignments, quality = 0.293, support = 1.82, residual support = 9.03: O T HA GLU- 101 - QG GLU- 101 2.49 +/- 0.50 56.338% * 33.3151% (0.48 3.00 14.87) = 60.724% kept O T HA GLU- 3 - HG3 GLU- 3 3.07 +/- 0.63 22.924% * 52.6730% (0.82 2.78 31.93) = 39.065% O T HA GLU- 3 - HG2 GLU- 3 3.32 +/- 0.65 13.290% * 0.3790% (0.82 0.02 31.93) = 0.163% HA THR 2 - HG3 GLU- 3 4.79 +/- 0.80 2.686% * 0.1490% (0.32 0.02 19.73) = 0.013% HA THR 2 - HG2 GLU- 3 5.12 +/- 1.06 2.127% * 0.1490% (0.32 0.02 19.73) = 0.010% HA LYS+ 99 - QG GLU- 98 5.11 +/- 0.55 1.076% * 0.2611% (0.57 0.02 3.52) = 0.009% HB THR 2 - HG3 GLU- 3 6.02 +/- 0.90 0.556% * 0.3790% (0.82 0.02 19.73) = 0.007% HB THR 2 - HG2 GLU- 3 6.31 +/- 0.87 0.407% * 0.3790% (0.82 0.02 19.73) = 0.005% HA LYS+ 99 - QG GLU- 101 7.81 +/- 0.71 0.091% * 0.3404% (0.74 0.02 0.02) = 0.001% HA LYS+ 92 - QG GLU- 89 7.90 +/- 0.85 0.075% * 0.3137% (0.68 0.02 0.02) = 0.001% T HA GLU- 101 - QG GLU- 98 8.02 +/- 1.44 0.112% * 0.1704% (0.37 0.02 0.02) = 0.001% HB THR 85 - QG GLU- 98 9.67 +/- 2.42 0.040% * 0.3003% (0.65 0.02 0.02) = 0.000% T HA MET 26 - HG2 GLU- 3 8.78 +/- 1.50 0.034% * 0.1089% (0.24 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 98 11.40 +/- 2.34 0.044% * 0.0750% (0.16 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 3 9.03 +/- 0.79 0.027% * 0.1089% (0.24 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 89 11.57 +/- 0.52 0.007% * 0.3609% (0.78 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 9.58 +/- 2.57 0.061% * 0.0407% (0.09 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 98 13.49 +/- 3.29 0.008% * 0.2611% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 89 15.26 +/- 3.41 0.005% * 0.3137% (0.68 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 101 14.59 +/- 2.93 0.004% * 0.3916% (0.85 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 9.22 +/- 1.53 0.050% * 0.0256% (0.06 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 17.66 +/- 4.25 0.009% * 0.0979% (0.21 0.02 0.02) = 0.000% T HA GLU- 101 - QG GLU- 89 17.06 +/- 4.92 0.004% * 0.2048% (0.45 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 10.49 +/- 0.82 0.013% * 0.0489% (0.11 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 101 18.59 +/- 4.56 0.001% * 0.3404% (0.74 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 12.95 +/- 0.79 0.003% * 0.0902% (0.20 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 101 15.11 +/- 3.18 0.003% * 0.0531% (0.12 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 3 15.24 +/- 0.56 0.001% * 0.1348% (0.29 0.02 0.02) = 0.000% HA1 GLY 76 - HG2 GLU- 3 15.74 +/- 0.72 0.001% * 0.1348% (0.29 0.02 0.02) = 0.000% T HA GLU- 3 - HG3 GLU- 19 17.86 +/- 0.57 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 20.31 +/- 0.97 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 22.29 +/- 0.71 0.000% * 0.1116% (0.24 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 18.52 +/- 0.51 0.000% * 0.0283% (0.06 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 18.30 +/- 0.36 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 89 30.41 +/- 0.57 0.000% * 0.3137% (0.68 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 32.38 +/- 1.05 0.000% * 0.4359% (0.95 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 101 29.42 +/- 4.95 0.000% * 0.0979% (0.21 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 25.43 +/- 1.18 0.000% * 0.0828% (0.18 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 32.43 +/- 1.63 0.000% * 0.4359% (0.95 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 98 27.78 +/- 3.72 0.000% * 0.0750% (0.16 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 101 35.32 +/- 4.33 0.000% * 0.3404% (0.74 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 37.71 +/- 4.60 0.000% * 0.3790% (0.82 0.02 0.02) = 0.000% T HA GLU- 3 - QG GLU- 98 34.01 +/- 3.23 0.000% * 0.2611% (0.57 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 89 26.96 +/- 0.51 0.000% * 0.0902% (0.20 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 37.76 +/- 4.59 0.000% * 0.3790% (0.82 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 39.53 +/- 4.88 0.000% * 0.3712% (0.81 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 33.78 +/- 1.06 0.000% * 0.3137% (0.68 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 29.90 +/- 3.21 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 44.13 +/- 6.59 0.000% * 0.2847% (0.62 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 48.82 +/- 7.41 0.000% * 0.3421% (0.74 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 31.72 +/- 3.46 0.000% * 0.1211% (0.26 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 3 39.21 +/- 4.99 0.000% * 0.2473% (0.54 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 37.54 +/- 1.50 0.000% * 0.3790% (0.82 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 28.71 +/- 1.00 0.000% * 0.0720% (0.16 0.02 0.02) = 0.000% T HA GLU- 101 - HG2 GLU- 3 39.30 +/- 5.05 0.000% * 0.2473% (0.54 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 30.65 +/- 1.99 0.000% * 0.0929% (0.20 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 39.33 +/- 4.25 0.000% * 0.3404% (0.74 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 37.68 +/- 1.92 0.000% * 0.3790% (0.82 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 38.16 +/- 3.24 0.000% * 0.2611% (0.57 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 32.87 +/- 0.64 0.000% * 0.1234% (0.27 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 19 30.68 +/- 3.90 0.000% * 0.0470% (0.10 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 38.07 +/- 4.22 0.000% * 0.1339% (0.29 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 37.13 +/- 3.02 0.000% * 0.1027% (0.22 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 34.14 +/- 0.77 0.000% * 0.0591% (0.13 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 34.21 +/- 1.51 0.000% * 0.0591% (0.13 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 26.77 +/- 0.63 0.000% * 0.0112% (0.02 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 39.53 +/- 2.61 0.000% * 0.1089% (0.24 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 39.57 +/- 3.14 0.000% * 0.1089% (0.24 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 32.81 +/- 0.96 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 3 73.72 +/- 8.97 0.000% * 0.4133% (0.90 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 74.02 +/- 8.99 0.000% * 0.4133% (0.90 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 64.68 +/- 7.60 0.000% * 0.0785% (0.17 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.108, support = 0.0142, residual support = 0.0142: QG2 THR 10 - HA GLU- 19 6.14 +/- 0.30 90.368% * 4.7338% (0.15 0.02 0.02) = 71.197% kept HG LEU 35 - HA GLU- 19 9.84 +/- 0.41 5.551% * 20.4862% (0.66 0.02 0.02) = 18.926% HB2 LEU 35 - HA GLU- 19 11.75 +/- 0.38 1.882% * 20.4862% (0.66 0.02 0.02) = 6.418% HB2 LEU 50 - HA GLU- 19 12.71 +/- 0.73 1.218% * 7.5700% (0.24 0.02 0.02) = 1.534% HB3 MET 46 - HA GLU- 19 16.33 +/- 0.41 0.260% * 23.6697% (0.76 0.02 0.02) = 1.023% HG2 LYS+ 32 - HA GLU- 19 16.77 +/- 0.36 0.224% * 10.0831% (0.32 0.02 0.02) = 0.375% HB3 LYS+ 58 - HA GLU- 19 16.84 +/- 0.47 0.217% * 7.5106% (0.24 0.02 0.02) = 0.271% QB GLU- 3 - HA GLU- 19 16.15 +/- 0.25 0.282% * 5.4604% (0.18 0.02 0.02) = 0.256% Distance limit 5.50 A violated in 19 structures by 0.65 A, eliminated. Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.9, residual support = 105.4: O T HB3 GLU- 19 - HA GLU- 19 2.66 +/- 0.34 99.992% * 98.8037% (0.79 4.90 105.36) = 100.000% kept HB2 LEU 71 - HA GLU- 19 16.64 +/- 0.51 0.002% * 0.3379% (0.66 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 19 16.86 +/- 0.40 0.002% * 0.3092% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 16.82 +/- 0.49 0.002% * 0.0901% (0.18 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 17.28 +/- 0.42 0.002% * 0.0801% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 21.61 +/- 0.30 0.000% * 0.1663% (0.32 0.02 0.02) = 0.000% T QB GLU- 94 - HA GLU- 19 25.79 +/- 1.79 0.000% * 0.2128% (0.41 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.9, residual support = 105.4: O T HB2 GLU- 19 - HA GLU- 19 2.61 +/- 0.03 98.947% * 97.5552% (0.79 4.90 105.36) = 99.997% kept HB ILE 9 - HA GLU- 19 5.83 +/- 0.26 0.828% * 0.3574% (0.71 0.02 0.02) = 0.003% HG2 PRO 17 - HA GLU- 19 8.13 +/- 0.42 0.116% * 0.2417% (0.48 0.02 0.02) = 0.000% HB ILE 79 - HA GLU- 19 8.49 +/- 0.46 0.089% * 0.0789% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 19 11.84 +/- 0.25 0.012% * 0.3046% (0.60 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 19 13.92 +/- 0.32 0.004% * 0.3906% (0.77 0.02 0.02) = 0.000% T HG3 MET 46 - HA GLU- 19 15.88 +/- 0.46 0.002% * 0.2738% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 16.66 +/- 0.40 0.001% * 0.0789% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 19 19.47 +/- 0.60 0.001% * 0.1940% (0.38 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 19 25.49 +/- 4.00 0.000% * 0.3846% (0.76 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 19 24.63 +/- 2.78 0.000% * 0.0789% (0.16 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 57.24 +/- 6.42 0.000% * 0.0615% (0.12 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 5.25, residual support = 105.4: O T HG2 GLU- 19 - HA GLU- 19 3.22 +/- 0.41 99.807% * 99.1104% (0.79 5.25 105.36) = 99.999% kept HB3 TYR 22 - HA GLU- 19 9.83 +/- 0.72 0.175% * 0.3277% (0.68 0.02 0.02) = 0.001% HB2 GLN 49 - HA GLU- 19 14.35 +/- 0.38 0.016% * 0.2595% (0.54 0.02 0.02) = 0.000% HB VAL 84 - HA GLU- 19 21.03 +/- 0.70 0.002% * 0.3025% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 873 (2.18, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 4.9, residual support = 105.4: O T HG3 GLU- 19 - HA GLU- 19 3.56 +/- 0.82 99.728% * 96.3805% (0.78 4.90 105.36) = 99.999% kept HG LEU 68 - HA GLU- 19 13.62 +/- 1.06 0.062% * 0.3758% (0.74 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 19 13.85 +/- 0.42 0.052% * 0.3937% (0.78 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 19 14.02 +/- 0.25 0.047% * 0.3758% (0.74 0.02 0.02) = 0.000% T HB ILE 48 - HA GLU- 19 14.35 +/- 0.59 0.043% * 0.1781% (0.35 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 19 16.06 +/- 0.46 0.021% * 0.2729% (0.54 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 19 18.13 +/- 0.81 0.010% * 0.3563% (0.71 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 19 18.54 +/- 0.80 0.008% * 0.3758% (0.74 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 19 18.58 +/- 0.80 0.008% * 0.3563% (0.71 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 19 16.59 +/- 0.56 0.018% * 0.1491% (0.30 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 19 26.37 +/- 3.90 0.002% * 0.3964% (0.79 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 19 26.06 +/- 2.19 0.001% * 0.3894% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 4 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG3 GLU- 3 - HG3 GLU- 3 (0.38) HG2 GLU- 3 - HG2 GLU- 3 (0.38) QG GLU- 101 - QG GLU- 101 (0.19) Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 5.98, residual support = 132.0: O T HB3 GLU- 36 - HA GLU- 36 2.39 +/- 0.12 96.728% * 98.8388% (0.72 5.98 132.05) = 99.989% kept HB2 MET 46 - HA GLU- 36 4.26 +/- 0.18 3.214% * 0.3188% (0.69 0.02 0.02) = 0.011% HB2 LYS+ 33 - HA GLU- 36 8.31 +/- 0.14 0.056% * 0.2815% (0.61 0.02 2.75) = 0.000% T HG3 PRO 23 - HA GLU- 36 16.06 +/- 0.28 0.001% * 0.3303% (0.72 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 36 16.16 +/- 0.37 0.001% * 0.1040% (0.23 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 36 18.51 +/- 0.43 0.000% * 0.1265% (0.27 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 6.48, residual support = 132.1: O T HG2 GLU- 36 - HA GLU- 36 3.72 +/- 0.06 99.890% * 99.5581% (0.73 6.48 132.05) = 100.000% kept QB ASN 88 - HA GLU- 36 12.17 +/- 0.77 0.089% * 0.1390% (0.33 0.02 0.02) = 0.000% HB2 TYR 5 - HA GLU- 36 16.62 +/- 0.32 0.013% * 0.1755% (0.41 0.02 0.02) = 0.000% HB2 ASP- 6 - HA GLU- 36 17.94 +/- 0.34 0.008% * 0.1274% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 12 chemical-shift based assignments, quality = 0.473, support = 5.68, residual support = 132.0: O T HB2 GLU- 36 - HA GLU- 36 2.61 +/- 0.19 83.598% * 95.0759% (0.47 5.68 132.05) = 99.956% kept O T HG3 GLU- 36 - HA GLU- 36 3.57 +/- 0.26 16.294% * 0.2127% (0.30 0.02 132.05) = 0.044% HB ILE 48 - HA GLU- 36 8.43 +/- 0.54 0.090% * 0.2127% (0.30 0.02 0.02) = 0.000% QG GLU- 98 - HA GLU- 36 15.62 +/- 2.75 0.004% * 0.4994% (0.71 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 36 14.29 +/- 0.80 0.003% * 0.4994% (0.71 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 36 17.82 +/- 3.46 0.003% * 0.5129% (0.73 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 36 14.85 +/- 0.28 0.003% * 0.4994% (0.71 0.02 0.02) = 0.000% QG GLU- 89 - HA GLU- 36 14.88 +/- 0.57 0.003% * 0.4994% (0.71 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 36 15.38 +/- 0.53 0.002% * 0.5163% (0.73 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 36 16.81 +/- 0.61 0.001% * 0.5163% (0.73 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 36 23.21 +/- 1.41 0.000% * 0.4777% (0.68 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 36 23.11 +/- 0.73 0.000% * 0.4777% (0.68 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 13 chemical-shift based assignments, quality = 0.977, support = 5.64, residual support = 132.1: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.997% * 97.9932% (0.98 5.64 132.05) = 100.000% kept HB2 MET 26 - HG2 GLU- 36 13.30 +/- 0.68 0.001% * 0.1833% (0.52 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 13.59 +/- 0.89 0.001% * 0.1833% (0.52 0.02 0.02) = 0.000% HG2 GLN 49 - HG2 GLU- 36 13.96 +/- 1.02 0.000% * 0.1972% (0.55 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 36 14.85 +/- 0.77 0.000% * 0.2789% (0.78 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 14.82 +/- 0.92 0.000% * 0.1432% (0.40 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 16.87 +/- 3.23 0.000% * 0.0869% (0.24 0.02 0.02) = 0.000% QG GLU- 101 - HG2 GLU- 36 18.81 +/- 4.14 0.000% * 0.1075% (0.30 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 36 18.06 +/- 0.55 0.000% * 0.1833% (0.52 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 18.06 +/- 0.80 0.000% * 0.1432% (0.40 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 21.73 +/- 1.50 0.000% * 0.2113% (0.59 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 36 21.71 +/- 0.93 0.000% * 0.2113% (0.59 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 19.76 +/- 2.11 0.000% * 0.0776% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 6.13, residual support = 132.0: O T HB3 GLU- 36 - HG2 GLU- 36 2.80 +/- 0.23 96.735% * 98.8720% (0.98 6.13 132.05) = 99.990% kept HB2 LYS+ 33 - HG2 GLU- 36 5.18 +/- 0.51 2.513% * 0.2899% (0.88 0.02 2.75) = 0.008% HB2 MET 46 - HG2 GLU- 36 6.40 +/- 0.37 0.743% * 0.2899% (0.88 0.02 0.02) = 0.002% HG3 PRO 23 - HG2 GLU- 36 14.24 +/- 0.77 0.006% * 0.3226% (0.98 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 GLU- 36 15.90 +/- 0.89 0.003% * 0.0806% (0.24 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 GLU- 36 20.92 +/- 0.56 0.001% * 0.1449% (0.44 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 4.96, residual support = 132.0: O HB3 GLU- 36 - HG3 GLU- 36 2.82 +/- 0.25 97.472% * 98.6104% (0.98 4.96 132.05) = 99.991% kept HB2 LYS+ 33 - HG3 GLU- 36 6.46 +/- 0.86 1.351% * 0.3572% (0.88 0.02 2.75) = 0.005% T HB2 MET 46 - HG3 GLU- 36 5.97 +/- 0.47 1.170% * 0.3572% (0.88 0.02 0.02) = 0.004% T HG3 PRO 23 - HG3 GLU- 36 15.78 +/- 0.89 0.004% * 0.3974% (0.98 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 17.31 +/- 0.65 0.002% * 0.0993% (0.24 0.02 0.02) = 0.000% HG2 PRO 17 - HG3 GLU- 36 21.26 +/- 0.43 0.001% * 0.1786% (0.44 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 5.64, residual support = 132.1: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 99.4709% (0.98 5.64 132.05) = 100.000% kept QB ASN 88 - HG3 GLU- 36 14.61 +/- 0.78 0.000% * 0.1856% (0.52 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 17.70 +/- 0.75 0.000% * 0.1717% (0.48 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 19.86 +/- 0.65 0.000% * 0.1717% (0.48 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 5.22, residual support = 132.1: O T HA GLU- 36 - HG3 GLU- 36 3.57 +/- 0.26 99.800% * 98.8285% (0.95 5.22 132.05) = 100.000% kept QA GLY 86 - HG3 GLU- 36 12.51 +/- 1.34 0.066% * 0.2850% (0.71 0.02 0.02) = 0.000% HA LEU 28 - HG3 GLU- 36 12.04 +/- 0.67 0.087% * 0.2065% (0.52 0.02 0.02) = 0.000% QA GLY 87 - HG3 GLU- 36 15.40 +/- 0.60 0.016% * 0.3713% (0.93 0.02 0.02) = 0.000% T HD3 PRO 23 - HG3 GLU- 36 14.53 +/- 0.93 0.029% * 0.1614% (0.40 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 GLU- 36 23.09 +/- 0.61 0.002% * 0.1473% (0.37 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 6.48, residual support = 132.1: O T HA GLU- 36 - HG2 GLU- 36 3.72 +/- 0.06 99.661% * 99.1319% (0.98 6.48 132.05) = 99.999% kept HA LEU 28 - HG2 GLU- 36 10.55 +/- 0.82 0.212% * 0.1983% (0.63 0.02 0.02) = 0.000% QA GLY 86 - HG2 GLU- 36 13.52 +/- 1.14 0.051% * 0.1860% (0.59 0.02 0.02) = 0.000% HD3 PRO 23 - HG2 GLU- 36 13.01 +/- 0.86 0.058% * 0.0946% (0.30 0.02 0.02) = 0.000% QA GLY 87 - HG2 GLU- 36 16.20 +/- 0.52 0.015% * 0.3039% (0.97 0.02 0.02) = 0.000% HA2 GLY 76 - HG2 GLU- 36 21.89 +/- 0.89 0.002% * 0.0852% (0.27 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 5.96, residual support = 132.1: O HG2 GLU- 36 - HB2 GLU- 36 2.78 +/- 0.29 99.985% * 99.4455% (0.89 5.96 132.05) = 100.000% kept QB ASN 88 - HB2 GLU- 36 13.51 +/- 1.08 0.012% * 0.2203% (0.59 0.02 0.02) = 0.000% HB2 TYR 5 - HB2 GLU- 36 16.99 +/- 0.89 0.002% * 0.1278% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HB2 GLU- 36 19.18 +/- 0.65 0.001% * 0.2065% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.13, residual support = 132.1: O T HG2 GLU- 36 - HB3 GLU- 36 2.80 +/- 0.23 99.986% * 99.4608% (0.89 6.13 132.05) = 100.000% kept QB ASN 88 - HB3 GLU- 36 13.13 +/- 0.79 0.011% * 0.2142% (0.59 0.02 0.02) = 0.000% HB2 TYR 5 - HB3 GLU- 36 16.87 +/- 0.64 0.002% * 0.1242% (0.34 0.02 0.02) = 0.000% HB2 ASP- 6 - HB3 GLU- 36 19.05 +/- 0.58 0.001% * 0.2008% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.98, residual support = 132.1: O T HA GLU- 36 - HB3 GLU- 36 2.39 +/- 0.12 99.970% * 99.0605% (0.90 5.98 132.05) = 100.000% kept HA LEU 28 - HB3 GLU- 36 10.68 +/- 0.67 0.015% * 0.2147% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB3 GLU- 36 11.57 +/- 1.11 0.009% * 0.2013% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB3 GLU- 36 14.02 +/- 0.55 0.003% * 0.3289% (0.90 0.02 0.02) = 0.000% T HD3 PRO 23 - HB3 GLU- 36 14.45 +/- 0.70 0.002% * 0.1024% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 GLU- 36 21.78 +/- 0.63 0.000% * 0.0923% (0.25 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 5.68, residual support = 132.1: O T HA GLU- 36 - HB2 GLU- 36 2.61 +/- 0.19 99.948% * 99.0108% (0.90 5.68 132.05) = 100.000% kept HA LEU 28 - HB2 GLU- 36 10.94 +/- 1.06 0.030% * 0.2260% (0.59 0.02 0.02) = 0.000% QA GLY 86 - HB2 GLU- 36 11.84 +/- 1.28 0.014% * 0.2119% (0.55 0.02 0.02) = 0.000% QA GLY 87 - HB2 GLU- 36 14.45 +/- 0.96 0.004% * 0.3463% (0.90 0.02 0.02) = 0.000% HD3 PRO 23 - HB2 GLU- 36 14.36 +/- 0.88 0.005% * 0.1078% (0.28 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 22.05 +/- 0.65 0.000% * 0.0971% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 5.42, residual support = 132.1: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 99.354% * 98.6648% (0.90 5.42 132.05) = 99.998% kept HB2 MET 46 - HB2 GLU- 36 4.39 +/- 0.65 0.605% * 0.3049% (0.76 0.02 0.02) = 0.002% HB2 LYS+ 33 - HB2 GLU- 36 6.83 +/- 0.85 0.040% * 0.3453% (0.86 0.02 2.75) = 0.000% HG3 PRO 23 - HB2 GLU- 36 15.68 +/- 0.93 0.000% * 0.3643% (0.90 0.02 0.02) = 0.000% T HB3 MET 26 - HB2 GLU- 36 13.92 +/- 0.97 0.000% * 0.0563% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 15.92 +/- 0.98 0.000% * 0.0722% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 20.75 +/- 0.37 0.000% * 0.1921% (0.48 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 897 (2.17, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.888, support = 5.42, residual support = 132.1: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 99.986% * 97.4701% (0.89 5.42 132.05) = 100.000% kept HB ILE 48 - HB3 GLU- 36 8.02 +/- 0.57 0.012% * 0.3066% (0.76 0.02 0.02) = 0.000% QG GLU- 98 - HB3 GLU- 36 15.46 +/- 3.01 0.000% * 0.3292% (0.81 0.02 0.02) = 0.000% T HG LEU 68 - HB3 GLU- 36 13.95 +/- 0.89 0.000% * 0.2227% (0.55 0.02 0.02) = 0.000% T HB2 MET 26 - HB3 GLU- 36 14.54 +/- 0.48 0.000% * 0.2227% (0.55 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 15.09 +/- 0.77 0.000% * 0.2666% (0.66 0.02 0.02) = 0.000% QG GLU- 101 - HB3 GLU- 36 18.10 +/- 3.74 0.000% * 0.3066% (0.76 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 16.09 +/- 0.44 0.000% * 0.2227% (0.55 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 18.57 +/- 0.66 0.000% * 0.2666% (0.66 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 23.00 +/- 1.58 0.000% * 0.1931% (0.48 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 GLU- 36 22.97 +/- 0.87 0.000% * 0.1931% (0.48 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 76.5: O T HG2 GLU- 60 - HA GLU- 60 2.31 +/- 0.12 100.000% *100.0000% (0.87 4.00 76.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.937, support = 4.0, residual support = 76.4: O T HG3 GLU- 60 - HA GLU- 60 2.83 +/- 0.17 62.527% * 95.9486% (0.94 4.00 76.47) = 99.933% kept HG3 GLN 49 - HA GLU- 60 3.13 +/- 0.39 37.421% * 0.1078% (0.21 0.02 6.38) = 0.067% HB ILE 79 - HA GLU- 60 10.03 +/- 0.52 0.032% * 0.3699% (0.72 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 60 12.63 +/- 0.43 0.008% * 0.4744% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 60 15.59 +/- 0.30 0.002% * 0.4579% (0.90 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 60 15.66 +/- 0.40 0.002% * 0.4043% (0.79 0.02 0.02) = 0.000% QB MET 18 - HA GLU- 60 15.42 +/- 0.32 0.002% * 0.2936% (0.57 0.02 0.02) = 0.000% HB3 MET 26 - HA GLU- 60 15.42 +/- 0.70 0.003% * 0.2170% (0.42 0.02 0.02) = 0.000% QG MET 96 - HA GLU- 60 19.71 +/- 3.87 0.001% * 0.1817% (0.36 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 60 21.44 +/- 3.47 0.001% * 0.3699% (0.72 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 60 20.49 +/- 0.55 0.000% * 0.2740% (0.54 0.02 0.02) = 0.000% QG MET 102 - HA GLU- 60 25.83 +/- 4.29 0.000% * 0.3515% (0.69 0.02 0.02) = 0.000% HB VAL 97 - HA GLU- 60 23.02 +/- 4.33 0.000% * 0.2170% (0.42 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 60 57.71 +/- 8.84 0.000% * 0.3325% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.87, 4.89, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 76.5: O T QB GLU- 60 - HA GLU- 60 2.50 +/- 0.05 99.841% * 97.3396% (0.95 4.46 76.47) = 99.999% kept HB2 LYS+ 58 - HA GLU- 60 7.97 +/- 0.17 0.097% * 0.3918% (0.85 0.02 0.02) = 0.000% QB LYS+ 32 - HA GLU- 60 8.93 +/- 0.32 0.050% * 0.2298% (0.50 0.02 0.02) = 0.000% HB VAL 82 - HA GLU- 60 12.54 +/- 0.59 0.007% * 0.2298% (0.50 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 60 14.83 +/- 0.58 0.002% * 0.3001% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 60 16.58 +/- 0.52 0.001% * 0.4359% (0.94 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 60 21.03 +/- 3.14 0.001% * 0.3649% (0.79 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 60 17.88 +/- 0.84 0.001% * 0.2650% (0.57 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 22.47 +/- 1.14 0.000% * 0.2473% (0.54 0.02 0.02) = 0.000% T QB GLU- 101 - HA GLU- 60 24.72 +/- 3.58 0.000% * 0.1958% (0.42 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 4.0, residual support = 76.5: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 4.00 76.47) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 4.0, residual support = 76.5: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 90.258% * 95.8550% (0.57 4.00 76.47) = 99.981% kept HG3 GLN 49 - HG2 GLU- 60 2.71 +/- 0.38 9.737% * 0.1649% (0.20 0.02 6.38) = 0.019% HB ILE 79 - HG2 GLU- 60 11.01 +/- 0.51 0.002% * 0.4337% (0.51 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLU- 60 11.30 +/- 0.50 0.001% * 0.4337% (0.51 0.02 0.02) = 0.000% QG MET 96 - HG2 GLU- 60 17.83 +/- 3.77 0.000% * 0.2544% (0.30 0.02 0.02) = 0.000% QB MET 18 - HG2 GLU- 60 15.46 +/- 0.38 0.000% * 0.3695% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 15.96 +/- 0.39 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% HB ILE 9 - HG2 GLU- 60 15.64 +/- 0.46 0.000% * 0.3322% (0.39 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 19.86 +/- 3.23 0.000% * 0.4337% (0.51 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 21.01 +/- 4.24 0.000% * 0.2933% (0.35 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 16.69 +/- 0.74 0.000% * 0.1492% (0.18 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 24.55 +/- 4.12 0.000% * 0.2738% (0.32 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 21.22 +/- 0.53 0.000% * 0.1988% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 56.27 +/- 8.80 0.000% * 0.4039% (0.48 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.86, 2.34, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.552, support = 4.46, residual support = 76.5: O T QB GLU- 60 - HG2 GLU- 60 2.43 +/- 0.04 99.870% * 97.2104% (0.55 4.46 76.47) = 100.000% kept QB LYS+ 32 - HG2 GLU- 60 8.92 +/- 0.46 0.044% * 0.3105% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 GLU- 60 10.09 +/- 0.24 0.020% * 0.4431% (0.56 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 GLU- 60 8.75 +/- 0.53 0.049% * 0.0792% (0.10 0.02 0.02) = 0.000% HB VAL 82 - HG2 GLU- 60 11.26 +/- 0.59 0.011% * 0.3105% (0.39 0.02 0.02) = 0.000% HB VAL 39 - HG2 GLU- 60 13.87 +/- 0.63 0.003% * 0.2378% (0.30 0.02 0.02) = 0.000% QB GLU- 98 - HG2 GLU- 60 19.31 +/- 2.91 0.001% * 0.3105% (0.39 0.02 0.02) = 0.000% QB GLU- 89 - HG2 GLU- 60 16.43 +/- 0.89 0.001% * 0.2027% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 GLU- 60 18.53 +/- 0.47 0.001% * 0.4276% (0.54 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 22.65 +/- 1.08 0.000% * 0.3282% (0.42 0.02 0.02) = 0.000% T QB GLU- 101 - HG2 GLU- 60 23.26 +/- 3.45 0.000% * 0.1395% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.87, 2.02, 37.01 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 4.46, residual support = 76.5: O QB GLU- 60 - HG3 GLU- 60 2.36 +/- 0.04 99.913% * 97.3396% (0.51 4.46 76.47) = 100.000% kept QB LYS+ 32 - HG3 GLU- 60 8.10 +/- 0.37 0.064% * 0.2298% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 GLU- 60 10.71 +/- 0.17 0.012% * 0.3918% (0.46 0.02 0.02) = 0.000% HB VAL 82 - HG3 GLU- 60 12.07 +/- 0.66 0.006% * 0.2298% (0.27 0.02 0.02) = 0.000% HB VAL 39 - HG3 GLU- 60 13.79 +/- 0.74 0.003% * 0.3001% (0.35 0.02 0.02) = 0.000% QB GLU- 98 - HG3 GLU- 60 19.10 +/- 3.36 0.001% * 0.3649% (0.43 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 GLU- 60 18.05 +/- 0.52 0.001% * 0.4359% (0.51 0.02 0.02) = 0.000% QB GLU- 89 - HG3 GLU- 60 17.47 +/- 0.89 0.001% * 0.2650% (0.31 0.02 0.02) = 0.000% QB GLU- 101 - HG3 GLU- 60 23.14 +/- 3.87 0.000% * 0.1958% (0.23 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 GLU- 60 23.70 +/- 1.02 0.000% * 0.2473% (0.29 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 4.0, residual support = 76.5: O T HA GLU- 60 - HG3 GLU- 60 2.83 +/- 0.17 100.000% *100.0000% (0.50 4.00 76.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 76.5: O T HA GLU- 60 - HG2 GLU- 60 2.31 +/- 0.12 100.000% *100.0000% (0.56 4.00 76.47) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.46, residual support = 76.5: O T HG2 GLU- 60 - QB GLU- 60 2.43 +/- 0.04 100.000% * 99.8730% (0.92 4.46 76.47) = 100.000% kept T HG2 GLU- 60 - QB GLU- 101 23.26 +/- 3.45 0.000% * 0.1270% (0.26 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 0.0164, residual support = 0.0164: QG1 VAL 38 - HA THR 10 9.21 +/- 0.61 66.630% * 24.2050% (0.74 0.02 0.02) = 82.043% kept QG2 THR 62 - HA THR 10 14.24 +/- 0.58 5.097% * 22.9479% (0.70 0.02 0.02) = 5.951% QG2 THR 41 - HA THR 10 11.32 +/- 1.44 22.945% * 5.0638% (0.16 0.02 0.02) = 5.911% T QG1 VAL 43 - HA THR 10 14.30 +/- 0.49 4.867% * 22.1956% (0.68 0.02 0.02) = 5.495% QG2 THR 106 - HA THR 10 26.13 +/- 5.81 0.462% * 25.5878% (0.79 0.02 0.02) = 0.601% Distance limit 5.50 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 3.0, residual support = 42.6: O HB THR 10 - HA THR 10 2.39 +/- 0.01 99.985% * 97.6518% (0.78 3.00 42.65) = 100.000% kept HA LYS+ 20 - HA THR 10 10.99 +/- 0.19 0.011% * 0.3197% (0.38 0.02 0.02) = 0.000% HA THR 41 - HA THR 10 15.49 +/- 0.45 0.001% * 0.5259% (0.63 0.02 0.02) = 0.000% HA PHE 91 - HA THR 10 14.90 +/- 0.84 0.002% * 0.3719% (0.44 0.02 0.02) = 0.000% HA SER 45 - HA THR 10 16.65 +/- 0.24 0.001% * 0.3456% (0.41 0.02 0.02) = 0.000% HA TYR 100 - HA THR 10 23.45 +/- 2.82 0.000% * 0.6213% (0.74 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 19.15 +/- 0.22 0.000% * 0.1638% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.55, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 10 - HB THR 10 Peak unassigned. Peak 916 (1.01, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 917 (4.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 11 - HB THR 11 Peak unassigned. Peak 918 (5.12, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 919 (1.10, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 3.08, residual support = 19.4: O HB THR 11 - HA THR 11 2.91 +/- 0.21 98.491% * 94.1017% (0.52 3.08 19.36) = 99.985% kept HA THR 14 - HA THR 11 6.60 +/- 0.29 0.814% * 1.0414% (0.89 0.02 5.03) = 0.009% HA ALA 13 - HA THR 11 6.88 +/- 0.16 0.605% * 0.7413% (0.64 0.02 8.20) = 0.005% HA ASP- 90 - HA THR 11 10.13 +/- 1.09 0.075% * 1.0767% (0.92 0.02 0.02) = 0.001% HA ASP- 93 - HA THR 11 14.88 +/- 0.73 0.006% * 0.7836% (0.67 0.02 0.02) = 0.000% HA THR 62 - HA THR 11 15.98 +/- 0.35 0.004% * 1.0208% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 11 15.74 +/- 0.32 0.004% * 0.3331% (0.29 0.02 0.02) = 0.000% HA MET 96 - HA THR 11 19.54 +/- 1.60 0.001% * 0.9014% (0.77 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 3.25, residual support = 19.4: O QG2 THR 11 - HA THR 11 2.20 +/- 0.25 98.309% * 97.9615% (0.92 3.25 19.36) = 99.997% kept QG2 THR 14 - HA THR 11 5.17 +/- 0.78 1.164% * 0.1355% (0.21 0.02 5.03) = 0.002% QG2 THR 10 - HA THR 11 5.56 +/- 0.03 0.479% * 0.1721% (0.26 0.02 32.64) = 0.001% HG3 ARG+ 78 - HA THR 11 8.79 +/- 0.72 0.037% * 0.0939% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 11 11.79 +/- 0.35 0.005% * 0.5757% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 11 12.65 +/- 0.19 0.004% * 0.2284% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 11 15.18 +/- 0.55 0.001% * 0.5873% (0.89 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 18.33 +/- 0.64 0.000% * 0.0939% (0.14 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 22.52 +/- 1.37 0.000% * 0.1517% (0.23 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 923 (1.10, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 11 - QG2 THR 11 Peak unassigned. Peak 924 (5.12, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 925 (1.02, 1.02, 22.78 ppm): 2 diagonal assignments: QG1 VAL 43 - QG1 VAL 43 (0.08) kept * QG2 THR 10 - QG2 THR 10 (0.00) Peak 926 (4.50, 4.50, 60.31 ppm): 1 diagonal assignment: * HA THR 14 - HA THR 14 (0.83) kept Peak 927 (4.16, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 2.96, residual support = 14.8: O HB THR 14 - HA THR 14 2.96 +/- 0.15 99.943% * 96.1862% (0.80 2.96 14.78) = 100.000% kept HA GLU- 89 - HA THR 14 11.71 +/- 1.26 0.033% * 0.6168% (0.76 0.02 0.02) = 0.000% HA VAL 84 - HA THR 14 12.83 +/- 0.46 0.015% * 0.6877% (0.84 0.02 0.02) = 0.000% HA LEU 37 - HA THR 14 17.25 +/- 0.79 0.003% * 0.6168% (0.76 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 14 21.06 +/- 3.45 0.001% * 0.6816% (0.84 0.02 0.02) = 0.000% HA THR 85 - HA THR 14 16.36 +/- 0.52 0.004% * 0.1361% (0.17 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 25.39 +/- 1.05 0.000% * 0.1531% (0.19 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 62.21 +/- 7.99 0.000% * 0.6637% (0.81 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 53.90 +/- 7.71 0.000% * 0.2581% (0.32 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.12, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 2.81, residual support = 14.8: O QG2 THR 14 - HA THR 14 2.54 +/- 0.31 97.104% * 96.1636% (0.80 2.81 14.78) = 99.990% kept QG2 THR 11 - HA THR 14 4.73 +/- 0.25 2.774% * 0.3249% (0.38 0.02 5.03) = 0.010% QG2 THR 10 - HA THR 14 8.43 +/- 0.50 0.105% * 0.2391% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 14 12.56 +/- 0.71 0.010% * 0.6286% (0.73 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA THR 14 14.52 +/- 0.80 0.004% * 0.4103% (0.48 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA THR 14 16.32 +/- 0.72 0.002% * 0.7247% (0.84 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 14 23.85 +/- 0.84 0.000% * 0.6286% (0.73 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 14 26.12 +/- 1.47 0.000% * 0.6994% (0.81 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 20.91 +/- 0.83 0.000% * 0.1807% (0.21 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 929 (4.17, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 14 - HB THR 14 Peak unassigned. Peak 930 (1.12, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.50, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (1.12, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 14 - QG2 THR 14 Peak unassigned. Peak 933 (4.50, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 1.93, residual support = 8.44: O HB THR 42 - HA THR 42 2.75 +/- 0.30 99.968% * 94.9287% (0.82 1.93 8.44) = 100.000% kept HA ASP- 30 - HA THR 42 11.10 +/- 0.37 0.029% * 0.2192% (0.18 0.02 0.02) = 0.000% HA SER 103 - HA THR 42 21.45 +/- 4.61 0.001% * 0.8539% (0.71 0.02 0.02) = 0.000% HA1 GLY 59 - HA THR 42 20.16 +/- 0.45 0.001% * 0.8828% (0.74 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 24.71 +/- 0.48 0.000% * 0.8539% (0.71 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 31.36 +/- 6.44 0.000% * 0.8222% (0.68 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 23.79 +/- 0.52 0.000% * 0.3358% (0.28 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 22.20 +/- 0.57 0.000% * 0.1724% (0.14 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 48.65 +/- 7.39 0.000% * 0.9312% (0.78 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 3.0, residual support = 8.44: O QG2 THR 42 - HA THR 42 2.38 +/- 0.32 99.969% * 97.6948% (0.79 3.00 8.44) = 100.000% kept HG13 ILE 48 - HA THR 42 9.71 +/- 0.54 0.028% * 0.6734% (0.82 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 42 14.56 +/- 0.53 0.003% * 0.3349% (0.41 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 42 21.57 +/- 0.69 0.000% * 0.3026% (0.37 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 25.50 +/- 0.95 0.000% * 0.1683% (0.20 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 35.60 +/- 6.53 0.000% * 0.1876% (0.23 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 57.09 +/- 7.16 0.000% * 0.6384% (0.78 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.42, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 42 - HB THR 42 Peak unassigned. Peak 938 (4.62, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 939 (1.18, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 940 (1.18, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 42 - QG2 THR 42 Peak unassigned. Peak 941 (4.62, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.58, residual support = 26.3: O QG2 THR 62 - HA THR 62 2.76 +/- 0.14 97.958% * 98.4129% (0.97 2.58 26.33) = 99.992% kept QG1 VAL 43 - HA THR 62 5.86 +/- 0.86 2.028% * 0.3794% (0.48 0.02 0.02) = 0.008% QG1 VAL 38 - HA THR 62 14.41 +/- 0.44 0.005% * 0.4728% (0.60 0.02 0.02) = 0.000% QG2 THR 106 - HA THR 62 29.30 +/- 6.82 0.004% * 0.6242% (0.79 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 62 14.24 +/- 0.23 0.006% * 0.1106% (0.14 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 2.95, residual support = 26.3: O HB THR 62 - HA THR 62 2.38 +/- 0.10 99.946% * 97.4880% (0.91 2.95 26.33) = 100.000% kept HA LEU 71 - HA THR 62 10.17 +/- 0.52 0.018% * 0.4915% (0.68 0.02 2.13) = 0.000% HB2 SER 27 - HA THR 62 9.57 +/- 0.64 0.028% * 0.1416% (0.19 0.02 0.02) = 0.000% HA LEU 35 - HA THR 62 12.67 +/- 0.55 0.005% * 0.7092% (0.98 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 13.82 +/- 0.45 0.003% * 0.2208% (0.30 0.02 0.02) = 0.000% HA GLU- 94 - HA THR 62 19.96 +/- 2.79 0.000% * 0.2208% (0.30 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 42.71 +/- 9.71 0.000% * 0.2941% (0.40 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 48.59 +/- 9.99 0.000% * 0.4340% (0.60 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 945 (4.27, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 62 - HB THR 62 Peak unassigned. Peak 946 (1.02, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (4.49, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (1.02, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 62 - QG2 THR 62 Peak unassigned. Peak 949 (4.27, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (4.49, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 952 (4.20, 4.20, 63.87 ppm): 2 diagonal assignments: HA THR 85 - HA THR 85 (0.89) kept HB THR 85 - HB THR 85 (0.05) Peak 953 (1.23, 4.20, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 1.31, residual support = 5.56: O QG2 THR 85 - HA THR 85 2.79 +/- 0.36 21.513% * 81.8513% (0.94 2.31 9.84) = 56.524% kept O QG2 THR 85 - HB THR 85 2.17 +/- 0.01 78.485% * 17.2571% (0.22 2.07 9.84) = 43.476% QG2 THR 10 - HA THR 85 16.17 +/- 0.11 0.000% * 0.4307% (0.57 0.02 0.02) = 0.000% HB3 LEU 61 - HA THR 85 17.88 +/- 0.39 0.000% * 0.2912% (0.39 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 15.64 +/- 0.54 0.001% * 0.1012% (0.13 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 16.74 +/- 0.59 0.000% * 0.0685% (0.09 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.22, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 85 - HB THR 85 Peak unassigned. Peak 955 (1.23, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 956 (1.22, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 85 - QG2 THR 85 Peak unassigned. Peak 957 (4.42, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 2 - HB THR 2 Peak unassigned. Peak 959 (1.14, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 2.31, residual support = 12.3: O QG2 THR 2 - HA THR 2 2.63 +/- 0.25 99.956% * 95.8533% (0.62 2.31 12.30) = 100.000% kept HB3 LEU 68 - HA THR 2 11.92 +/- 0.29 0.013% * 0.8908% (0.66 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 10.80 +/- 0.78 0.027% * 0.1387% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 16.33 +/- 0.21 0.002% * 0.7196% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 20.60 +/- 0.71 0.001% * 0.8908% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 18.73 +/- 0.26 0.001% * 0.3180% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 18.78 +/- 0.23 0.001% * 0.2001% (0.15 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 2 24.45 +/- 1.40 0.000% * 0.8501% (0.63 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 23.91 +/- 0.68 0.000% * 0.1387% (0.10 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 1.31, residual support = 4.92: O QG2 THR 106 - HA THR 106 2.96 +/- 0.37 99.959% * 95.8016% (0.96 1.31 4.92) = 99.999% kept QG1 VAL 43 - HA THR 106 25.72 +/- 6.34 0.022% * 1.2276% (0.80 0.02 0.02) = 0.000% QG2 THR 62 - HA THR 106 29.24 +/- 7.22 0.015% * 1.3567% (0.89 0.02 0.02) = 0.000% QG1 VAL 38 - HA THR 106 25.04 +/- 4.49 0.001% * 1.3567% (0.89 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 106 22.63 +/- 4.08 0.003% * 0.2574% (0.17 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.06, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 106 - HB THR 106 Peak unassigned. Peak 966 (1.01, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 970 (4.28, 4.28, 62.25 ppm): 2 diagonal assignments: * HA THR 111 - HA THR 111 (0.88) kept HB THR 62 - HB THR 62 (0.14) Peak 971 (1.16, 4.28, 62.25 ppm): 18 chemical-shift based assignments, quality = 0.811, support = 1.0, residual support = 2.27: O QG2 THR 111 - HA THR 111 3.03 +/- 0.34 99.923% * 92.0636% (0.81 1.00 2.27) = 100.000% kept QG2 THR 42 - HB THR 62 11.46 +/- 0.82 0.043% * 0.0844% (0.04 0.02 0.02) = 0.000% HB3 LEU 57 - HB THR 62 14.82 +/- 0.64 0.009% * 0.2896% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 62 14.99 +/- 0.59 0.008% * 0.1571% (0.07 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 62 14.60 +/- 0.43 0.009% * 0.0844% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 62 20.40 +/- 1.12 0.001% * 0.3584% (0.16 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 111 22.27 +/- 0.68 0.001% * 0.4974% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 62 18.00 +/- 1.21 0.003% * 0.0844% (0.04 0.02 0.02) = 0.000% QG2 THR 14 - HB THR 62 18.44 +/- 1.14 0.003% * 0.0585% (0.03 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 35.14 +/- 6.26 0.000% * 0.4441% (0.20 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 62 40.24 +/- 8.92 0.000% * 0.3498% (0.15 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 111 39.27 +/- 5.39 0.000% * 0.8270% (0.36 0.02 0.02) = 0.000% HB3 LEU 57 - HA THR 111 50.65 +/- 9.18 0.000% * 1.5244% (0.67 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 111 35.72 +/- 6.33 0.000% * 0.3078% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 57.66 +/- 7.73 0.000% * 1.8868% (0.83 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 48.55 +/- 6.58 0.000% * 0.4441% (0.20 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 53.63 +/- 8.27 0.000% * 0.4441% (0.20 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 62 62.11 +/- 9.44 0.000% * 0.0945% (0.04 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.01, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 106 - QG2 THR 106 Peak unassigned. Peak 976 (4.07, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (1.14, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 2 - QG2 THR 2 Peak unassigned. Peak 978 (4.20, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (4.29, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) * HB2 ASP- 30 - HB2 ASP- 30 (0.69) HB3 PHE 16 - HB3 PHE 16 (0.15) Peak 982 (2.91, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.336, support = 2.69, residual support = 17.4: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 49.979% * 64.7216% (0.50 4.00 25.94) = 67.222% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 49.979% * 31.5582% (0.44 2.21 20.16) = 32.778% T HB2 ASP- 70 - HB3 ASP- 63 8.00 +/- 1.00 0.008% * 0.3236% (0.50 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 30 7.55 +/- 0.60 0.009% * 0.2150% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 30 7.32 +/- 1.24 0.016% * 0.0586% (0.09 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 63 10.61 +/- 0.48 0.001% * 0.3236% (0.50 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 30 8.10 +/- 0.53 0.006% * 0.0586% (0.09 0.02 0.02) = 0.000% T HB2 ASP- 63 - HB3 ASP- 30 12.17 +/- 0.85 0.000% * 0.2858% (0.44 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 11.94 +/- 0.66 0.001% * 0.2435% (0.38 0.02 0.02) = 0.000% T HB2 ASP- 70 - HB3 ASP- 30 12.71 +/- 0.68 0.000% * 0.2858% (0.44 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 16.37 +/- 0.92 0.000% * 0.3287% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 12.87 +/- 1.34 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 12.97 +/- 0.76 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 63 13.81 +/- 0.76 0.000% * 0.0664% (0.10 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 17.81 +/- 0.71 0.000% * 0.2903% (0.45 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 20.81 +/- 0.68 0.000% * 0.2563% (0.40 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 23.71 +/- 0.66 0.000% * 0.2656% (0.41 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 24.22 +/- 0.59 0.000% * 0.2263% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 19.75 +/- 1.13 0.000% * 0.0586% (0.09 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 63 27.02 +/- 0.85 0.000% * 0.3008% (0.47 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.348, support = 2.68, residual support = 17.4: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 49.921% * 64.9109% (0.52 4.00 25.94) = 67.026% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 49.921% * 31.9331% (0.46 2.21 20.16) = 32.974% QB ASP- 15 - HB3 PHE 16 4.98 +/- 0.56 0.147% * 0.0646% (0.10 0.02 40.56) = 0.000% T HB3 ASP- 63 - HB2 ASP- 70 8.00 +/- 1.00 0.008% * 0.3246% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB2 ASP- 30 10.61 +/- 0.48 0.001% * 0.3246% (0.52 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 63 12.17 +/- 0.85 0.000% * 0.2892% (0.46 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB2 ASP- 70 12.71 +/- 0.68 0.000% * 0.2892% (0.46 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 14.82 +/- 1.33 0.000% * 0.0266% (0.04 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 21.36 +/- 0.74 0.000% * 0.1678% (0.27 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 21.37 +/- 0.71 0.000% * 0.1678% (0.27 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 24.42 +/- 0.64 0.000% * 0.2711% (0.43 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 25.37 +/- 1.15 0.000% * 0.2711% (0.43 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 63 22.77 +/- 1.18 0.000% * 0.1115% (0.18 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 19.26 +/- 1.08 0.000% * 0.0400% (0.06 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 24.47 +/- 0.37 0.000% * 0.1678% (0.27 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 28.07 +/- 1.07 0.000% * 0.2711% (0.43 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 25.13 +/- 0.85 0.000% * 0.1115% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 23.71 +/- 0.66 0.000% * 0.0689% (0.11 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 28.13 +/- 1.10 0.000% * 0.1115% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB3 PHE 16 27.02 +/- 0.85 0.000% * 0.0773% (0.12 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.39, 4.39, 57.40 ppm): 1 diagonal assignment: HA ASP- 70 - HA ASP- 70 (0.67) kept Reference assignment not found: HA ASP- 30 - HA ASP- 30 Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.0572, support = 2.31, residual support = 34.2: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 100.000% * 94.4309% (0.06 2.31 34.23) = 100.000% kept T HB2 ASP- 83 - HB3 ASP- 54 24.51 +/- 0.64 0.000% * 2.0237% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 26.64 +/- 0.52 0.000% * 0.9033% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 33.93 +/- 2.81 0.000% * 2.6421% (0.19 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0635, support = 2.31, residual support = 34.2: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 100.000% * 95.1133% (0.06 2.31 34.23) = 100.000% kept QB ASP- 15 - HB2 ASP- 54 16.45 +/- 2.01 0.000% * 0.4115% (0.03 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 19.61 +/- 0.77 0.000% * 1.1958% (0.09 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 ASP- 54 24.57 +/- 0.54 0.000% * 2.6143% (0.20 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 22.73 +/- 0.91 0.000% * 0.6651% (0.05 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 3.53, residual support = 22.5: O HB3 ASP- 6 - HA ASP- 6 2.80 +/- 0.26 92.049% * 96.9835% (0.92 3.53 22.52) = 99.973% kept T HB3 TYR 5 - HA ASP- 6 4.39 +/- 0.08 6.807% * 0.2672% (0.45 0.02 53.90) = 0.020% HB3 ASP- 75 - HA ASP- 6 6.17 +/- 0.58 1.130% * 0.4923% (0.82 0.02 19.52) = 0.006% HB3 HIS 80 - HA ASP- 6 14.14 +/- 0.13 0.006% * 0.3986% (0.66 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 6 15.83 +/- 0.22 0.003% * 0.5440% (0.91 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.25 +/- 0.38 0.003% * 0.1526% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 6 17.58 +/- 0.56 0.002% * 0.1222% (0.20 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 6 26.73 +/- 3.67 0.000% * 0.5477% (0.91 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 6 30.29 +/- 1.41 0.000% * 0.3551% (0.59 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 6 28.94 +/- 3.77 0.000% * 0.1369% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.53, residual support = 22.5: O HB2 ASP- 6 - HA ASP- 6 2.79 +/- 0.16 99.997% * 99.1418% (0.91 3.53 22.52) = 100.000% kept HG2 GLU- 36 - HA ASP- 6 16.55 +/- 0.79 0.003% * 0.2959% (0.48 0.02 0.02) = 0.000% QB ASN 88 - HA ASP- 6 21.81 +/- 0.69 0.000% * 0.5624% (0.92 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 993 (2.78, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 ASP- 6 - HB2 ASP- 6 Peak unassigned. Peak 994 (2.61, 2.61, 40.90 ppm): 1 diagonal assignment: HB3 TYR 5 - HB3 TYR 5 (0.15) kept Reference assignment not found: HB3 ASP- 6 - HB3 ASP- 6 Peak 995 (2.48, 2.48, 41.22 ppm): 1 diagonal assignment: HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Reference assignment not found: QB ASP- 15 - QB ASP- 15 Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) Peak 997 (2.92, 4.39, 57.40 ppm): 11 chemical-shift based assignments, quality = 0.676, support = 3.31, residual support = 63.9: O T HB2 ASP- 70 - HA ASP- 70 2.86 +/- 0.20 99.755% * 96.4308% (0.68 3.31 63.89) = 99.999% kept HD3 ARG+ 74 - HA ASP- 70 10.13 +/- 1.21 0.093% * 0.5222% (0.61 0.02 0.02) = 0.001% T HB2 ASP- 63 - HA ASP- 70 9.45 +/- 0.67 0.083% * 0.5823% (0.68 0.02 0.02) = 0.001% T HE3 LYS+ 58 - HA ASP- 70 10.86 +/- 1.46 0.049% * 0.1797% (0.21 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 13.25 +/- 0.27 0.011% * 0.5823% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.56 +/- 0.73 0.001% * 0.3296% (0.38 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 19.12 +/- 0.99 0.001% * 0.3532% (0.41 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.34 +/- 0.63 0.003% * 0.0898% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 19.15 +/- 1.06 0.001% * 0.1797% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 70 20.15 +/- 0.73 0.001% * 0.1797% (0.21 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 29.68 +/- 0.55 0.000% * 0.5707% (0.66 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 998 (2.50, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 0.0186, residual support = 0.0186: HB3 ASP- 63 - HA ASP- 70 9.37 +/- 0.41 91.422% * 29.7132% (0.54 0.02 0.02) = 92.963% kept HB3 ASP- 30 - HA ASP- 70 14.47 +/- 0.40 6.944% * 26.9454% (0.49 0.02 0.02) = 6.403% HB3 ASP- 54 - HA ASP- 70 19.52 +/- 0.92 1.220% * 11.4531% (0.21 0.02 0.02) = 0.478% QB ASP- 15 - HA ASP- 70 27.65 +/- 1.18 0.148% * 19.5229% (0.36 0.02 0.02) = 0.099% HB3 ASP- 90 - HA ASP- 70 28.06 +/- 0.85 0.131% * 7.3435% (0.13 0.02 0.02) = 0.033% QB MET 96 - HA ASP- 70 30.29 +/- 3.61 0.135% * 5.0219% (0.09 0.02 0.02) = 0.023% Distance limit 4.87 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.31, residual support = 23.2: O HA ASP- 55 - HB3 ASP- 55 2.86 +/- 0.20 99.993% * 96.3724% (0.93 2.31 23.24) = 100.000% kept HA ASP- 75 - HB3 ASP- 55 16.36 +/- 0.43 0.003% * 0.7300% (0.81 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 17.07 +/- 0.82 0.002% * 0.7029% (0.78 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 19.94 +/- 0.67 0.001% * 0.3773% (0.42 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 55 28.34 +/- 1.95 0.000% * 0.8249% (0.92 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 23.74 +/- 0.68 0.000% * 0.2597% (0.29 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 25.55 +/- 0.59 0.000% * 0.2871% (0.32 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 26.25 +/- 0.67 0.000% * 0.3158% (0.35 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 45.49 +/- 9.15 0.000% * 0.1298% (0.14 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 2.31, residual support = 23.2: O HA ASP- 55 - HB2 ASP- 55 2.72 +/- 0.22 99.994% * 96.0225% (0.92 2.31 23.24) = 100.000% kept HA ASP- 75 - HB2 ASP- 55 15.56 +/- 0.41 0.003% * 0.8311% (0.92 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 16.95 +/- 0.74 0.002% * 0.5485% (0.61 0.02 0.02) = 0.000% HA LYS+ 69 - HB2 ASP- 55 19.69 +/- 0.59 0.001% * 0.5485% (0.61 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 23.73 +/- 0.63 0.000% * 0.4127% (0.46 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 55 28.93 +/- 1.90 0.000% * 0.8404% (0.93 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 26.30 +/- 0.66 0.000% * 0.4800% (0.53 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 25.45 +/- 0.57 0.000% * 0.1678% (0.19 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 27.09 +/- 0.63 0.000% * 0.1485% (0.16 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) HA ASN 29 - HA ASN 29 (0.09) Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.55, residual support = 25.9: O HB3 ASP- 63 - HA ASP- 63 2.93 +/- 0.08 99.883% * 98.6935% (0.90 3.55 25.94) = 100.000% kept HB3 ASP- 30 - HA ASP- 63 13.12 +/- 0.37 0.013% * 0.5222% (0.84 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 11.14 +/- 2.15 0.077% * 0.0263% (0.04 0.02 0.02) = 0.000% QB ASP- 15 - HA ASN 88 12.11 +/- 0.94 0.024% * 0.0443% (0.07 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 63 21.36 +/- 4.03 0.002% * 0.1340% (0.22 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 23.00 +/- 0.55 0.000% * 0.1191% (0.19 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 25.91 +/- 1.02 0.000% * 0.2259% (0.36 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 24.56 +/- 1.57 0.000% * 0.1090% (0.18 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 26.06 +/- 0.91 0.000% * 0.1024% (0.17 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 23.91 +/- 1.19 0.000% * 0.0234% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.91, 4.70, 53.84 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 3.55, residual support = 25.9: O HB2 ASP- 63 - HA ASP- 63 2.81 +/- 0.13 99.875% * 95.8534% (0.90 3.55 25.94) = 99.999% kept HB2 ASP- 70 - HA ASP- 63 10.19 +/- 0.71 0.048% * 0.5397% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASP- 63 11.70 +/- 0.35 0.020% * 0.5397% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 63 11.57 +/- 0.82 0.023% * 0.4682% (0.78 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 63 12.68 +/- 0.85 0.013% * 0.0902% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 63 13.50 +/- 0.83 0.009% * 0.0902% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 63 19.19 +/- 0.95 0.001% * 0.5834% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 15.22 +/- 1.26 0.005% * 0.0902% (0.15 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 16.05 +/- 1.44 0.003% * 0.0958% (0.16 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 23.13 +/- 0.63 0.000% * 0.4884% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASP- 63 28.43 +/- 0.74 0.000% * 0.4884% (0.81 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 21.67 +/- 1.23 0.001% * 0.0918% (0.15 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 24.58 +/- 1.04 0.000% * 0.0958% (0.16 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 25.10 +/- 1.47 0.000% * 0.1058% (0.18 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 26.34 +/- 0.99 0.000% * 0.1058% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 88 21.74 +/- 1.41 0.001% * 0.0177% (0.03 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 22.12 +/- 1.75 0.000% * 0.0177% (0.03 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 30.78 +/- 1.55 0.000% * 0.1144% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 31.03 +/- 1.51 0.000% * 0.1058% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 25.91 +/- 1.43 0.000% * 0.0177% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) HB2 ASP- 30 - HB2 ASP- 30 (0.75) HB3 PHE 16 - HB3 PHE 16 (0.19) Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) HB2 ASP- 30 - HB2 ASP- 30 (0.75) HB3 PHE 16 - HB3 PHE 16 (0.19) Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.748, support = 3.31, residual support = 63.9: O T HA ASP- 70 - HB3 ASP- 70 2.76 +/- 0.25 99.971% * 97.8726% (0.75 3.31 63.89) = 100.000% kept HA1 GLY 59 - HB3 ASP- 70 13.42 +/- 1.41 0.012% * 0.3137% (0.40 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 ASP- 70 14.43 +/- 1.01 0.007% * 0.4556% (0.58 0.02 0.02) = 0.000% HA VAL 4 - HB3 ASP- 70 13.30 +/- 0.61 0.009% * 0.2451% (0.31 0.02 0.02) = 0.000% HA GLN 56 - HB3 ASP- 70 19.94 +/- 0.95 0.001% * 0.3376% (0.43 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 24.04 +/- 1.15 0.000% * 0.1487% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 ASP- 70 54.37 +/-10.32 0.000% * 0.5347% (0.68 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 63.32 +/-10.79 0.000% * 0.0920% (0.12 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) HB3 ASP- 54 - HB3 ASP- 54 (0.04) Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 3.0, residual support = 34.9: O T HB2 ASP- 83 - HA ASP- 83 2.49 +/- 0.15 99.996% * 99.7454% (0.48 3.00 34.92) = 100.000% kept HB3 TYR 100 - HA ASP- 83 14.48 +/- 2.29 0.004% * 0.2546% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 34.9: O T HB3 ASP- 83 - HA ASP- 83 2.66 +/- 0.26 99.999% * 98.9247% (0.38 3.00 34.92) = 100.000% kept HG3 MET 26 - HA ASP- 83 19.04 +/- 0.54 0.001% * 1.0753% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 2 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 3.21, residual support = 13.2: O HB3 ASP- 90 - HA ASP- 90 2.84 +/- 0.23 99.954% * 98.7061% (0.88 3.21 13.21) = 100.000% kept QB ASP- 15 - HA ASP- 90 11.69 +/- 1.31 0.029% * 0.4918% (0.70 0.02 0.02) = 0.000% HB3 ASP- 83 - HA ASP- 90 12.44 +/- 0.58 0.015% * 0.2095% (0.30 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 90 19.57 +/- 1.24 0.001% * 0.5927% (0.85 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.81, residual support = 13.2: O HB2 ASP- 90 - HA ASP- 90 2.71 +/- 0.18 99.993% * 99.1465% (0.88 2.81 13.21) = 100.000% kept QB MET 96 - HA ASP- 90 14.80 +/- 1.95 0.006% * 0.2646% (0.33 0.02 0.02) = 0.000% T HB3 ASP- 44 - HA ASP- 90 19.65 +/- 1.09 0.001% * 0.5889% (0.73 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 14.6: O HB2 ASP- 93 - HA ASP- 93 2.64 +/- 0.24 99.986% * 98.5332% (0.79 2.96 14.58) = 100.000% kept HB2 ASP- 44 - HA ASP- 93 13.41 +/- 1.67 0.008% * 0.5384% (0.64 0.02 0.02) = 0.000% HB3 PHE 51 - HA LYS+ 20 14.37 +/- 0.24 0.004% * 0.1269% (0.15 0.02 0.02) = 0.000% HB3 PHE 51 - HA ASP- 93 22.21 +/- 1.55 0.000% * 0.4882% (0.58 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 22.24 +/- 0.60 0.000% * 0.1400% (0.17 0.02 0.02) = 0.000% HB2 ASP- 93 - HA LYS+ 20 28.09 +/- 1.54 0.000% * 0.1733% (0.21 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.768, support = 2.96, residual support = 14.6: O HB3 ASP- 93 - HA ASP- 93 2.61 +/- 0.30 97.851% * 95.8050% (0.77 2.96 14.58) = 99.997% kept QG MET 18 - HA LYS+ 20 5.22 +/- 0.25 1.875% * 0.1268% (0.15 0.02 7.62) = 0.003% HB3 ASP- 6 - HA LYS+ 20 7.99 +/- 0.55 0.174% * 0.0850% (0.10 0.02 0.94) = 0.000% HB3 TYR 5 - HA LYS+ 20 9.32 +/- 0.22 0.056% * 0.1746% (0.21 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 93 13.28 +/- 3.01 0.021% * 0.3010% (0.36 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 12.08 +/- 0.67 0.013% * 0.1334% (0.16 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 93 16.89 +/- 1.17 0.002% * 0.6198% (0.74 0.02 0.02) = 0.000% HB3 HIS 80 - HA LYS+ 20 14.08 +/- 0.24 0.005% * 0.1611% (0.19 0.02 0.02) = 0.000% QG MET 18 - HA ASP- 93 20.75 +/- 0.81 0.000% * 0.4875% (0.58 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 15.62 +/- 0.20 0.003% * 0.0718% (0.09 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 93 21.20 +/- 1.66 0.000% * 0.2760% (0.33 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 28.95 +/- 1.30 0.000% * 0.6714% (0.80 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 20 23.26 +/- 3.76 0.000% * 0.0783% (0.09 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 32.85 +/- 1.36 0.000% * 0.5131% (0.61 0.02 0.02) = 0.000% HB3 ASP- 93 - HA LYS+ 20 27.78 +/- 1.37 0.000% * 0.1685% (0.20 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 31.11 +/- 1.09 0.000% * 0.3268% (0.39 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 2 diagonal assignments: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept HB3 ASP- 6 - HB3 ASP- 6 (0.20) Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) QG LYS+ 99 - QG LYS+ 99 (0.02) Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) QD LYS+ 32 - QD LYS+ 32 (0.21) Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept HG LEU 7 - HG LEU 7 (0.05) Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) QD LYS+ 118 - QD LYS+ 118 (0.15) Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) Peak 1062 (1.62, 1.62, 28.93 ppm): 1 diagonal assignment: HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Reference assignment not found: HD3 LYS+ 33 - HD3 LYS+ 33 Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) Peak 1064 (1.63, 1.63, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) Reference assignment not found: HE3 LYS+ 32 - HE3 LYS+ 32 Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept Reference assignment not found: HE2 LYS+ 32 - HE2 LYS+ 32 Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 6.9, residual support = 233.7: * T HE2 LYS+ 58 - HA LYS+ 58 4.45 +/- 0.17 84.898% * 99.7251% (0.70 6.90 233.67) = 99.993% kept T HB2 ASP- 52 - HA LYS+ 58 6.27 +/- 0.79 15.063% * 0.0391% (0.10 0.02 34.68) = 0.007% HD3 ARG+ 47 - HA LYS+ 58 16.19 +/- 0.48 0.038% * 0.0721% (0.18 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 58 32.11 +/- 4.18 0.001% * 0.1637% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.703, support = 5.97, residual support = 233.6: * T HE3 LYS+ 58 - HA LYS+ 58 4.03 +/- 0.29 95.297% * 97.8297% (0.70 5.97 233.67) = 99.986% kept HB2 PHE 51 - HA LYS+ 58 6.93 +/- 0.39 4.174% * 0.3024% (0.65 0.02 39.89) = 0.014% HB2 ASP- 55 - HA LYS+ 58 11.10 +/- 0.43 0.242% * 0.1987% (0.43 0.02 0.02) = 0.001% T HB2 ASP- 63 - HA LYS+ 58 12.86 +/- 0.85 0.098% * 0.1011% (0.22 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA LYS+ 58 12.86 +/- 1.43 0.116% * 0.0443% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA LYS+ 58 14.50 +/- 0.65 0.046% * 0.1011% (0.22 0.02 0.02) = 0.000% HG2 MET 26 - HA LYS+ 58 18.63 +/- 0.56 0.010% * 0.2379% (0.51 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA LYS+ 58 22.16 +/- 0.71 0.004% * 0.3276% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LYS+ 58 22.82 +/- 1.15 0.003% * 0.3276% (0.70 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA LYS+ 58 19.63 +/- 0.33 0.007% * 0.1011% (0.22 0.02 0.02) = 0.000% T HB3 PHE 16 - HA LYS+ 58 23.85 +/- 0.82 0.002% * 0.1347% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HA LYS+ 58 43.38 +/- 8.06 0.000% * 0.2938% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1074 (1.45, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 LYS+ 58 - HB3 LYS+ 58 Peak unassigned. Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) HA ASP- 55 - HA ASP- 55 (0.20) Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 2 diagonal assignments: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) Peak 1090 (1.53, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG2 LYS+ 66 - HG2 LYS+ 66 Peak unassigned. Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 6.8, residual support = 270.0: T QD2 LEU 57 - HA LEU 57 2.05 +/- 0.28 100.000% *100.0000% (0.67 6.80 269.95) = 100.000% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.595, support = 5.48, residual support = 164.4: HG2 LYS+ 58 - HA LEU 57 3.68 +/- 0.39 98.546% * 97.9274% (0.60 5.48 164.45) = 99.995% kept QG2 THR 10 - HA LEU 57 8.59 +/- 0.33 0.740% * 0.4120% (0.69 0.02 0.02) = 0.003% HG2 ARG+ 78 - HA LEU 57 9.24 +/- 1.36 0.635% * 0.2333% (0.39 0.02 0.02) = 0.002% QB ALA 13 - HA LEU 57 15.18 +/- 0.45 0.023% * 0.3897% (0.65 0.02 0.02) = 0.000% HG13 ILE 9 - HA LEU 57 15.11 +/- 0.71 0.025% * 0.2830% (0.47 0.02 0.02) = 0.000% QB ALA 65 - HA LEU 57 15.71 +/- 0.48 0.019% * 0.1405% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA LEU 57 19.11 +/- 0.59 0.006% * 0.3149% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LEU 57 19.25 +/- 0.57 0.006% * 0.2992% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 8.84, residual support = 129.6: T HA PHE 51 - HA LEU 57 2.69 +/- 0.34 99.972% * 99.6049% (0.60 8.84 129.60) = 100.000% kept HA THR 11 - HA LEU 57 12.75 +/- 0.44 0.011% * 0.1985% (0.52 0.02 0.02) = 0.000% HA LEU 7 - HA LEU 57 12.13 +/- 0.36 0.014% * 0.0802% (0.21 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 15.54 +/- 0.25 0.003% * 0.1164% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.98, residual support = 150.2: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 99.988% * 98.0500% (0.84 5.98 150.17) = 100.000% kept QG2 THR 2 - HB2 LEU 68 9.81 +/- 1.30 0.005% * 0.3585% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 LEU 68 10.12 +/- 0.33 0.003% * 0.3649% (0.93 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LEU 68 13.14 +/- 0.67 0.001% * 0.3280% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 11.17 +/- 0.93 0.002% * 0.0814% (0.21 0.02 0.98) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 12.95 +/- 0.43 0.001% * 0.1924% (0.49 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 12.09 +/- 0.61 0.001% * 0.1215% (0.31 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 17.99 +/- 1.30 0.000% * 0.3529% (0.90 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 15.93 +/- 0.66 0.000% * 0.1503% (0.38 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 2.95, residual support = 18.2: T HB VAL 73 - HB3 LEU 68 2.53 +/- 0.55 99.813% * 85.6020% (0.26 2.95 18.24) = 99.997% kept QD LYS+ 66 - HB3 LEU 68 9.59 +/- 0.47 0.080% * 2.0427% (0.92 0.02 1.27) = 0.002% HB3 LYS+ 58 - HB3 LEU 68 10.97 +/- 0.83 0.023% * 1.8120% (0.81 0.02 0.02) = 0.000% QD LYS+ 58 - HB3 LEU 68 10.80 +/- 1.24 0.025% * 0.8567% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 68 12.37 +/- 0.57 0.011% * 1.5283% (0.68 0.02 0.02) = 0.000% HB3 GLN 49 - HB3 LEU 68 13.31 +/- 0.80 0.007% * 2.0112% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 68 12.29 +/- 0.75 0.018% * 0.5196% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 68 12.24 +/- 0.36 0.018% * 0.3215% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 68 17.43 +/- 0.45 0.002% * 2.0112% (0.90 0.02 0.02) = 0.000% HB2 LEU 57 - HB3 LEU 68 16.82 +/- 0.89 0.002% * 1.2640% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB3 LEU 68 18.96 +/- 0.61 0.001% * 0.9343% (0.42 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 68 58.80 +/- 7.59 0.000% * 1.0964% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 2.95, residual support = 18.2: HB VAL 73 - HB2 LEU 68 2.56 +/- 0.72 99.735% * 85.6020% (0.26 2.95 18.24) = 99.995% kept QD LYS+ 66 - HB2 LEU 68 9.62 +/- 0.38 0.106% * 2.0427% (0.92 0.02 1.27) = 0.003% HB3 LYS+ 58 - HB2 LEU 68 10.60 +/- 1.12 0.032% * 1.8120% (0.81 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 LEU 68 10.62 +/- 1.27 0.041% * 0.8567% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 68 12.09 +/- 0.61 0.017% * 1.5283% (0.68 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 68 12.74 +/- 0.93 0.011% * 2.0112% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 68 12.10 +/- 0.64 0.023% * 0.5196% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 LEU 68 11.94 +/- 0.37 0.028% * 0.3215% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 LEU 68 17.07 +/- 0.54 0.003% * 2.0112% (0.90 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 LEU 68 16.37 +/- 1.06 0.003% * 1.2640% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 68 18.28 +/- 0.83 0.002% * 0.9343% (0.42 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 68 58.50 +/- 7.59 0.000% * 1.0964% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.169, support = 1.5, residual support = 18.2: HB VAL 73 - HG LEU 68 3.89 +/- 0.92 96.905% * 75.1119% (0.17 1.50 18.24) = 99.897% kept QD LYS+ 66 - HG LEU 68 9.81 +/- 1.03 1.382% * 3.5310% (0.60 0.02 1.27) = 0.067% HB3 LYS+ 58 - HG LEU 68 11.30 +/- 1.55 0.220% * 3.1322% (0.53 0.02 0.02) = 0.009% HG3 LYS+ 34 - HG LEU 68 10.91 +/- 0.72 0.512% * 0.8982% (0.15 0.02 0.02) = 0.006% QG2 THR 10 - HG LEU 68 11.99 +/- 1.41 0.147% * 2.6417% (0.45 0.02 0.02) = 0.005% HB3 GLN 49 - HG LEU 68 12.77 +/- 1.74 0.099% * 3.4765% (0.59 0.02 0.02) = 0.005% QD LYS+ 58 - HG LEU 68 11.46 +/- 1.58 0.215% * 1.4810% (0.25 0.02 0.02) = 0.004% HD3 LYS+ 34 - HG LEU 68 10.68 +/- 0.24 0.449% * 0.5558% (0.09 0.02 0.02) = 0.003% HB3 LEU 37 - HG LEU 68 15.81 +/- 0.44 0.037% * 3.4765% (0.59 0.02 0.02) = 0.002% HB2 LEU 57 - HG LEU 68 16.79 +/- 1.73 0.020% * 2.1849% (0.37 0.02 0.02) = 0.001% HG2 ARG+ 47 - HG LEU 68 17.78 +/- 1.44 0.014% * 1.6150% (0.27 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 68 57.90 +/- 7.53 0.000% * 1.8953% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 4.87, residual support = 51.8: T QE TYR 5 - HB2 LEU 68 3.74 +/- 0.41 100.000% *100.0000% (0.71 4.87 51.84) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 4.89, residual support = 51.8: T QD TYR 5 - HB2 LEU 68 2.92 +/- 0.39 99.965% * 99.7994% (0.53 4.89 51.84) = 100.000% kept QD PHE 51 - HB2 LEU 68 11.52 +/- 0.86 0.035% * 0.2006% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 4.87, residual support = 51.8: T QE TYR 5 - HB3 LEU 68 3.16 +/- 0.27 100.000% *100.0000% (0.71 4.87 51.84) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 4.89, residual support = 51.8: T QD TYR 5 - HB3 LEU 68 2.32 +/- 0.22 99.992% * 99.7519% (0.75 4.89 51.84) = 100.000% kept QD PHE 51 - HB3 LEU 68 11.89 +/- 0.88 0.008% * 0.2481% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.397, support = 4.62, residual support = 25.7: HN LYS+ 69 - HB3 LEU 68 3.35 +/- 0.33 33.146% * 78.9706% (0.60 7.03 39.15) = 65.713% kept O HN LEU 68 - HB3 LEU 68 2.97 +/- 0.43 66.845% * 20.4318% (0.16 6.72 150.17) = 34.287% HN GLU- 60 - HB3 LEU 68 14.20 +/- 0.72 0.009% * 0.0687% (0.18 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LEU 68 23.91 +/- 0.62 0.000% * 0.1826% (0.49 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LEU 68 27.88 +/- 1.19 0.000% * 0.3463% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 7.31, residual support = 39.1: HN LYS+ 69 - HB2 LEU 68 3.81 +/- 0.47 99.997% * 99.4768% (0.84 7.31 39.15) = 100.000% kept HN ASP- 15 - HB2 LEU 68 23.54 +/- 0.55 0.002% * 0.2430% (0.75 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LEU 68 27.27 +/- 1.36 0.001% * 0.2802% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 5.95, residual support = 150.1: O HN LEU 68 - HA LEU 68 2.72 +/- 0.01 82.431% * 98.1093% (0.26 5.96 150.17) = 99.929% kept O HN LYS+ 69 - HA LEU 68 3.53 +/- 0.02 17.557% * 0.3293% (0.26 0.02 39.15) = 0.071% HN GLU- 60 - HA LEU 68 12.10 +/- 0.47 0.011% * 0.3608% (0.28 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 20.23 +/- 0.39 0.000% * 0.1954% (0.15 0.02 0.02) = 0.000% HN GLU- 89 - HA LEU 68 27.38 +/- 1.21 0.000% * 0.7612% (0.60 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 24.64 +/- 0.37 0.000% * 0.2440% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (8.48, 0.85, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.157, support = 0.0106, residual support = 0.0106: HN LEU 68 - QD1 LEU 50 7.47 +/- 0.49 38.424% * 22.9339% (0.30 0.02 0.02) = 52.915% kept HN GLU- 60 - QD1 LEU 50 8.50 +/- 0.64 18.314% * 24.4606% (0.32 0.02 0.02) = 26.900% HN LYS+ 69 - QD1 LEU 50 7.37 +/- 0.49 41.391% * 7.4829% (0.10 0.02 0.02) = 18.599% HN ASN 12 - QD1 LEU 50 13.48 +/- 0.76 1.360% * 15.5448% (0.20 0.02 0.02) = 1.270% HN GLU- 89 - QD1 LEU 50 19.67 +/- 1.19 0.138% * 24.4606% (0.32 0.02 0.02) = 0.202% HN ASP- 15 - QD1 LEU 50 16.70 +/- 0.96 0.373% * 5.1173% (0.07 0.02 0.02) = 0.115% Distance limit 5.50 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 6.43, residual support = 150.2: HN LEU 68 - HG LEU 68 3.11 +/- 1.06 99.928% * 99.3020% (0.53 6.43 150.17) = 100.000% kept HN GLU- 60 - HG LEU 68 13.85 +/- 1.37 0.064% * 0.3195% (0.55 0.02 0.02) = 0.000% HN ASN 12 - HG LEU 68 19.30 +/- 1.61 0.008% * 0.2447% (0.42 0.02 0.02) = 0.000% HN GLU- 89 - HG LEU 68 26.73 +/- 2.01 0.001% * 0.1337% (0.23 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.0, residual support = 150.2: HN LEU 68 - QD2 LEU 68 2.13 +/- 0.28 98.082% * 99.0487% (0.61 7.00 150.17) = 99.998% kept HN LYS+ 69 - QD2 LEU 68 4.23 +/- 0.09 1.903% * 0.0924% (0.20 0.02 39.15) = 0.002% HN GLU- 60 - QD2 LEU 68 10.42 +/- 0.70 0.013% * 0.3019% (0.65 0.02 0.02) = 0.000% HN ASN 12 - QD2 LEU 68 15.90 +/- 0.59 0.001% * 0.1919% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QD2 LEU 68 21.82 +/- 1.10 0.000% * 0.3019% (0.65 0.02 0.02) = 0.000% HN ASP- 15 - QD2 LEU 68 19.64 +/- 0.55 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 3.61, residual support = 29.1: T HA ALA 24 - HB2 LEU 68 3.90 +/- 0.67 96.801% * 98.9236% (0.78 3.61 29.10) = 99.989% kept HA2 GLY 25 - HB2 LEU 68 7.21 +/- 0.99 2.603% * 0.3718% (0.53 0.02 11.46) = 0.010% HA LYS+ 32 - HB2 LEU 68 9.94 +/- 0.48 0.592% * 0.2027% (0.29 0.02 0.98) = 0.001% HD3 PRO 17 - HB2 LEU 68 22.27 +/- 0.59 0.004% * 0.5019% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 5.43, residual support = 29.1: T HA ALA 24 - HB3 LEU 68 3.19 +/- 0.52 98.601% * 99.3228% (0.90 5.43 29.10) = 99.998% kept HA2 GLY 25 - HB3 LEU 68 6.73 +/- 0.59 1.278% * 0.1424% (0.35 0.02 11.46) = 0.002% HA LYS+ 32 - HB3 LEU 68 10.52 +/- 0.23 0.119% * 0.1847% (0.45 0.02 0.98) = 0.000% HD3 PRO 17 - HB3 LEU 68 22.44 +/- 0.80 0.001% * 0.3502% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1116 (4.36, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1117 (4.66, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1120 (8.67, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1121 (3.88, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1122 (3.56, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1123 (3.56, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (4.07, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1125 (4.08, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1126 (4.66, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1129 (8.67, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.588, support = 4.98, residual support = 26.8: O HN LEU 68 - HA SER 67 2.43 +/- 0.05 95.127% * 98.9327% (0.59 4.98 26.84) = 99.996% kept HN LYS+ 69 - HA SER 67 3.99 +/- 0.08 4.872% * 0.0740% (0.11 0.02 36.65) = 0.004% HN GLU- 60 - HA SER 67 15.12 +/- 0.48 0.002% * 0.4179% (0.62 0.02 0.02) = 0.000% HN ASN 12 - HA SER 67 23.40 +/- 0.48 0.000% * 0.2877% (0.43 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 30.32 +/- 1.20 0.000% * 0.2877% (0.43 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.727, support = 5.75, residual support = 19.7: O HN SER 67 - HA SER 67 2.89 +/- 0.04 99.998% * 99.6133% (0.73 5.75 19.74) = 100.000% kept HN ALA 81 - HA SER 67 17.96 +/- 0.46 0.002% * 0.3867% (0.81 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 1.5, residual support = 43.5: T HB3 MET 26 - HG LEU 68 3.72 +/- 0.93 96.246% * 88.1097% (0.27 1.50 43.56) = 99.913% kept T HG3 PRO 23 - HG LEU 68 6.83 +/- 1.25 3.232% * 2.0026% (0.47 0.02 0.02) = 0.076% HB2 LYS+ 33 - HG LEU 68 11.07 +/- 0.39 0.231% * 2.4788% (0.58 0.02 0.02) = 0.007% T HB3 GLU- 36 - HG LEU 68 13.95 +/- 0.89 0.081% * 2.0026% (0.47 0.02 0.02) = 0.002% HB2 GLU- 19 - HG LEU 68 14.46 +/- 0.86 0.066% * 0.8938% (0.21 0.02 0.02) = 0.001% HB2 MET 46 - HG LEU 68 15.76 +/- 0.94 0.040% * 1.1748% (0.27 0.02 0.02) = 0.001% HB ILE 9 - HG LEU 68 14.07 +/- 1.28 0.093% * 0.4043% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HG LEU 68 21.17 +/- 1.67 0.008% * 2.3500% (0.55 0.02 0.02) = 0.000% QG MET 102 - HG LEU 68 28.30 +/- 5.38 0.003% * 0.5834% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.312, support = 0.0111, residual support = 0.0111: HB2 LEU 50 - HG LEU 68 7.43 +/- 1.93 31.934% * 14.1786% (0.56 0.02 0.02) = 55.379% kept HB2 LYS+ 69 - HG LEU 68 6.64 +/- 0.90 42.009% * 3.0396% (0.12 0.02 39.15) = 15.618% QB LYS+ 32 - HG LEU 68 8.03 +/- 0.66 8.976% * 12.8293% (0.51 0.02 0.98) = 14.085% HG2 LYS+ 32 - HG LEU 68 9.38 +/- 0.67 3.598% * 12.8293% (0.51 0.02 0.98) = 5.646% HG LEU 35 - HG LEU 68 8.62 +/- 0.99 6.428% * 6.3145% (0.25 0.02 0.02) = 4.965% HB2 LEU 35 - HG LEU 68 9.65 +/- 0.90 3.059% * 6.3145% (0.25 0.02 0.02) = 2.362% HB2 LYS+ 58 - HG LEU 68 12.16 +/- 1.47 0.840% * 6.8861% (0.27 0.02 0.02) = 0.708% HB3 LYS+ 58 - HG LEU 68 11.30 +/- 1.55 1.397% * 2.9459% (0.12 0.02 0.02) = 0.503% QG2 THR 10 - HG LEU 68 11.99 +/- 1.41 0.892% * 2.2843% (0.09 0.02 0.02) = 0.249% QB GLU- 60 - HG LEU 68 13.02 +/- 1.18 0.501% * 3.4196% (0.14 0.02 0.02) = 0.210% HB3 MET 46 - HG LEU 68 14.32 +/- 1.01 0.269% * 3.8299% (0.15 0.02 0.02) = 0.126% HB VAL 82 - HG LEU 68 18.06 +/- 1.74 0.072% * 12.8293% (0.51 0.02 0.02) = 0.113% HG3 PRO 17 - HG LEU 68 21.59 +/- 1.84 0.024% * 12.2989% (0.49 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 15 structures by 1.93 A, eliminated. Peak unassigned. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 3.3, residual support = 12.3: O HN THR 2 - HA THR 2 2.89 +/- 0.04 99.798% * 97.6683% (0.67 3.30 12.30) = 99.999% kept HN GLY 25 - HA THR 2 8.21 +/- 0.12 0.192% * 0.2435% (0.28 0.02 0.02) = 0.000% HN LEU 71 - HA THR 2 14.49 +/- 0.36 0.006% * 0.4068% (0.46 0.02 0.02) = 0.000% HN GLU- 8 - HA THR 2 17.43 +/- 0.26 0.002% * 0.4526% (0.51 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 21.27 +/- 0.73 0.001% * 0.1172% (0.13 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 47.09 +/- 6.23 0.000% * 0.5311% (0.60 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 83.59 +/- 8.30 0.000% * 0.5805% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.76, 4.21, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.186, support = 2.83, residual support = 19.7: T QB GLU- 3 - HA THR 2 4.29 +/- 0.23 99.770% * 85.5470% (0.19 2.83 19.73) = 99.996% kept QD1 LEU 71 - HA THR 2 14.01 +/- 0.51 0.086% * 1.8841% (0.58 0.02 0.02) = 0.002% HB3 LEU 71 - HA THR 2 16.82 +/- 1.07 0.031% * 1.2297% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA THR 2 16.79 +/- 0.49 0.029% * 1.2297% (0.38 0.02 0.02) = 0.000% QB ARG+ 78 - HA THR 2 18.12 +/- 0.35 0.018% * 1.7392% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 2 17.86 +/- 0.52 0.020% * 1.1428% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA THR 2 19.27 +/- 0.76 0.013% * 1.1428% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA THR 2 20.61 +/- 0.72 0.009% * 1.2415% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 18.73 +/- 0.26 0.015% * 0.6282% (0.19 0.02 0.02) = 0.000% HB2 LEU 61 - HA THR 2 22.16 +/- 0.42 0.005% * 1.6599% (0.51 0.02 0.02) = 0.000% HB2 LEU 37 - HA THR 2 23.89 +/- 0.73 0.004% * 0.7409% (0.23 0.02 0.02) = 0.000% QB LYS+ 109 - HA THR 2 48.61 +/- 7.12 0.000% * 1.8142% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.81, residual support = 19.7: O HN GLU- 3 - HA THR 2 2.17 +/- 0.02 99.999% * 96.5340% (0.67 3.81 19.73) = 100.000% kept HN LEU 28 - HA THR 2 17.02 +/- 0.19 0.000% * 0.1733% (0.23 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 23.07 +/- 0.80 0.000% * 0.2473% (0.33 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 26.88 +/- 0.24 0.000% * 0.3689% (0.49 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 30.79 +/- 0.23 0.000% * 0.4806% (0.63 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 25.89 +/- 0.34 0.000% * 0.1412% (0.19 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 36.36 +/- 0.66 0.000% * 0.4903% (0.65 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 2 41.50 +/- 4.46 0.000% * 0.4806% (0.63 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 45.34 +/- 6.24 0.000% * 0.4903% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 44.34 +/- 5.22 0.000% * 0.1131% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 62.67 +/- 8.27 0.000% * 0.4806% (0.63 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1141 (0.83, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1144 (8.20, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1145 (8.35, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 2.31, residual support = 12.3: O QG2 THR 2 - HA THR 2 2.63 +/- 0.25 99.982% * 94.2105% (0.49 2.31 12.30) = 100.000% kept HB3 LEU 68 - HA THR 2 11.92 +/- 0.29 0.013% * 0.6357% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 16.33 +/- 0.21 0.002% * 0.9740% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 18.78 +/- 0.23 0.001% * 0.9740% (0.58 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 20.60 +/- 0.71 0.001% * 0.6357% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 18.73 +/- 0.26 0.001% * 0.3497% (0.21 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 23.91 +/- 0.68 0.000% * 0.8582% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 22.35 +/- 0.56 0.000% * 0.5908% (0.35 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 2 24.45 +/- 1.40 0.000% * 0.7713% (0.46 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.02, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.889, support = 4.96, residual support = 31.9: O HN GLU- 3 - HA GLU- 3 2.71 +/- 0.18 37.259% * 96.9237% (0.89 4.96 31.93) = 99.909% kept O HN VAL 4 - HA GLU- 3 2.70 +/- 0.13 37.569% * 0.0548% (0.12 0.02 14.43) = 0.057% O HN GLU- 101 - HA GLU- 101 2.88 +/- 0.03 25.123% * 0.0496% (0.11 0.02 14.87) = 0.034% HN ASP- 104 - HA GLU- 101 8.69 +/- 0.42 0.036% * 0.0232% (0.05 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 101 12.04 +/- 0.78 0.005% * 0.0618% (0.14 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 12.77 +/- 0.21 0.003% * 0.0801% (0.18 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 16.53 +/- 3.96 0.002% * 0.0618% (0.14 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 16.96 +/- 3.14 0.001% * 0.0496% (0.11 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 24.55 +/- 0.15 0.000% * 0.3628% (0.83 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 20.95 +/- 0.48 0.000% * 0.1249% (0.28 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 27.62 +/- 0.23 0.000% * 0.3240% (0.74 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 22.86 +/- 3.76 0.000% * 0.0555% (0.13 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 18.64 +/- 3.54 0.001% * 0.0096% (0.02 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 22.89 +/- 0.28 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 33.13 +/- 0.57 0.000% * 0.4037% (0.92 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 38.32 +/- 4.67 0.000% * 0.3240% (0.74 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 3 42.67 +/- 6.59 0.000% * 0.4037% (0.92 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 29.69 +/- 5.78 0.000% * 0.0123% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 32.68 +/- 3.68 0.000% * 0.0496% (0.11 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 41.55 +/- 5.46 0.000% * 0.1518% (0.35 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 39.89 +/- 4.51 0.000% * 0.0598% (0.14 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 33.10 +/- 2.51 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 60.40 +/- 8.52 0.000% * 0.3240% (0.74 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 38.12 +/- 4.34 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.478, support = 3.6, residual support = 31.9: O T HA GLU- 3 - QB GLU- 3 2.34 +/- 0.16 95.717% * 93.1969% (0.48 3.60 31.93) = 99.959% kept T HA THR 2 - QB GLU- 3 4.29 +/- 0.23 3.167% * 0.7730% (0.71 0.02 19.73) = 0.027% HB THR 2 - QB GLU- 3 5.23 +/- 0.52 1.114% * 1.0551% (0.97 0.02 19.73) = 0.013% HA1 GLY 76 - QB GLU- 3 13.68 +/- 0.28 0.003% * 0.7312% (0.67 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 28.52 +/- 0.55 0.000% * 0.8135% (0.75 0.02 0.02) = 0.000% HA LYS+ 99 - QB GLU- 3 33.29 +/- 4.23 0.000% * 1.0551% (0.97 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 33.18 +/- 1.20 0.000% * 1.0551% (0.97 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 30.09 +/- 0.49 0.000% * 0.4376% (0.40 0.02 0.02) = 0.000% T HA GLU- 101 - QB GLU- 3 34.71 +/- 4.53 0.000% * 0.2370% (0.22 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 65.92 +/- 7.91 0.000% * 0.6456% (0.60 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.63, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (0.62, 1.79, 30.54 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 4.31, residual support = 19.0: QB ALA 24 - QB GLU- 3 3.32 +/- 0.32 99.959% * 99.7858% (0.98 4.31 18.98) = 100.000% kept QD1 LEU 35 - QB GLU- 3 12.98 +/- 0.70 0.032% * 0.1428% (0.30 0.02 0.02) = 0.000% QD1 ILE 48 - QB GLU- 3 16.03 +/- 0.73 0.009% * 0.0714% (0.15 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1154 (1.90, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.229, support = 0.0187, residual support = 0.0187: HB2 LYS+ 69 - QB GLU- 3 5.99 +/- 0.54 97.238% * 4.4907% (0.25 0.02 0.02) = 93.438% kept HB2 LYS+ 66 - QB GLU- 3 11.41 +/- 0.40 2.159% * 10.9232% (0.60 0.02 0.02) = 5.047% HB3 LYS+ 33 - QB GLU- 3 15.53 +/- 0.43 0.358% * 15.0427% (0.82 0.02 0.02) = 1.154% HB VAL 39 - QB GLU- 3 21.67 +/- 0.45 0.048% * 12.3708% (0.67 0.02 0.02) = 0.127% QB GLU- 60 - QB GLU- 3 19.25 +/- 0.38 0.096% * 4.0095% (0.22 0.02 0.02) = 0.082% HB3 GLN 56 - QB GLU- 3 20.31 +/- 0.57 0.072% * 5.0073% (0.27 0.02 0.02) = 0.077% QB GLU- 101 - QB GLU- 3 31.33 +/- 4.05 0.007% * 16.1513% (0.88 0.02 0.02) = 0.025% QB GLU- 89 - QB GLU- 3 29.73 +/- 0.53 0.007% * 13.7633% (0.75 0.02 0.02) = 0.021% QB GLU- 94 - QB GLU- 3 29.71 +/- 2.26 0.008% * 8.7661% (0.48 0.02 0.02) = 0.015% QB GLU- 98 - QB GLU- 3 30.51 +/- 2.95 0.007% * 9.4751% (0.52 0.02 0.02) = 0.014% Distance limit 3.71 A violated in 20 structures by 2.28 A, eliminated. Peak unassigned. Peak 1155 (2.18, 1.79, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.406, support = 1.82, residual support = 16.5: O HG3 GLU- 3 - QB GLU- 3 2.47 +/- 0.11 40.157% * 59.1752% (0.79 3.52 31.93) = 51.541% kept O HG2 GLU- 3 - QB GLU- 3 2.31 +/- 0.11 59.716% * 37.4127% (0.79 2.23 31.93) = 48.458% HB2 MET 26 - QB GLU- 3 7.03 +/- 0.38 0.076% * 0.3640% (0.85 0.02 0.02) = 0.001% HG LEU 68 - QB GLU- 3 9.05 +/- 1.43 0.027% * 0.3640% (0.85 0.02 0.02) = 0.000% HB2 LEU 68 - QB GLU- 3 8.72 +/- 0.70 0.023% * 0.3970% (0.93 0.02 0.02) = 0.000% HG3 GLU- 19 - QB GLU- 3 16.90 +/- 0.40 0.000% * 0.3970% (0.93 0.02 0.02) = 0.000% T HB ILE 48 - QB GLU- 3 17.39 +/- 0.72 0.000% * 0.2376% (0.56 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 20.05 +/- 0.89 0.000% * 0.3361% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 20.33 +/- 0.87 0.000% * 0.1167% (0.27 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 28.14 +/- 0.55 0.000% * 0.3640% (0.85 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 30.61 +/- 3.02 0.000% * 0.4197% (0.98 0.02 0.02) = 0.000% QG GLU- 101 - QB GLU- 3 31.65 +/- 4.07 0.000% * 0.4160% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1156 (2.18, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.733, support = 2.76, residual support = 31.7: O T HG3 GLU- 3 - HA GLU- 3 3.07 +/- 0.63 24.571% * 91.4387% (0.74 2.78 31.93) = 99.234% kept O T HG2 GLU- 3 - HA GLU- 3 3.32 +/- 0.65 14.743% * 0.6579% (0.74 0.02 31.93) = 0.428% O T QG GLU- 101 - HA GLU- 101 2.49 +/- 0.50 60.410% * 0.1246% (0.14 0.02 14.87) = 0.333% T HB2 MET 26 - HA GLU- 3 8.18 +/- 0.37 0.059% * 0.7126% (0.80 0.02 0.02) = 0.002% HB2 LEU 68 - HA GLU- 3 8.66 +/- 0.90 0.043% * 0.7772% (0.87 0.02 0.02) = 0.001% HG LEU 68 - HA GLU- 3 9.39 +/- 0.91 0.037% * 0.7126% (0.80 0.02 0.02) = 0.001% T QG GLU- 98 - HA GLU- 101 8.02 +/- 1.44 0.128% * 0.1258% (0.14 0.02 0.02) = 0.001% T QG GLU- 89 - HA GLU- 101 17.06 +/- 4.92 0.005% * 0.1091% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 3 17.86 +/- 0.57 0.001% * 0.7772% (0.87 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 18.55 +/- 0.79 0.000% * 0.4651% (0.52 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 22.32 +/- 0.95 0.000% * 0.6579% (0.74 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 19.01 +/- 3.48 0.001% * 0.1007% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 22.82 +/- 0.84 0.000% * 0.2284% (0.26 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 18.85 +/- 4.28 0.001% * 0.0350% (0.04 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 3 30.41 +/- 0.57 0.000% * 0.7126% (0.80 0.02 0.02) = 0.000% T QG GLU- 98 - HA GLU- 3 34.01 +/- 3.23 0.000% * 0.8216% (0.92 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 24.16 +/- 3.58 0.000% * 0.0712% (0.08 0.02 0.02) = 0.000% T QG GLU- 101 - HA GLU- 3 35.32 +/- 4.33 0.000% * 0.8143% (0.91 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 31.04 +/- 4.78 0.000% * 0.1091% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 31.94 +/- 4.51 0.000% * 0.1190% (0.13 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 31.46 +/- 4.98 0.000% * 0.1091% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 30.68 +/- 3.90 0.000% * 0.1190% (0.13 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 39.21 +/- 4.99 0.000% * 0.1007% (0.11 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 39.30 +/- 5.05 0.000% * 0.1007% (0.11 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 3.6, residual support = 31.9: O T QB GLU- 3 - HA GLU- 3 2.34 +/- 0.16 99.993% * 97.9530% (0.92 3.60 31.93) = 100.000% kept HB3 LYS+ 66 - HA GLU- 3 13.82 +/- 0.42 0.003% * 0.4884% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 3 14.86 +/- 0.55 0.002% * 0.4724% (0.80 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 18.21 +/- 0.36 0.000% * 0.3741% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 3 17.46 +/- 0.44 0.001% * 0.2374% (0.40 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 3 16.92 +/- 0.15 0.001% * 0.1306% (0.22 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 26.01 +/- 4.15 0.000% * 0.0573% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 27.48 +/- 3.79 0.000% * 0.0723% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 35.15 +/- 6.77 0.000% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 101 22.22 +/- 2.48 0.000% * 0.0200% (0.03 0.02 0.02) = 0.000% T QB GLU- 3 - HA GLU- 101 34.71 +/- 4.53 0.000% * 0.0834% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 101 32.21 +/- 3.48 0.000% * 0.0363% (0.06 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.90, 4.22, 56.75 ppm): 20 chemical-shift based assignments, quality = 0.127, support = 3.0, residual support = 14.9: O QB GLU- 101 - HA GLU- 101 2.41 +/- 0.13 98.392% * 76.6720% (0.13 3.00 14.87) = 99.986% kept HB2 LYS+ 69 - HA GLU- 3 5.44 +/- 0.45 0.845% * 0.9284% (0.23 0.02 0.02) = 0.010% QB GLU- 98 - HA GLU- 101 8.15 +/- 1.68 0.538% * 0.2999% (0.07 0.02 0.02) = 0.002% QB GLU- 94 - HA GLU- 101 16.60 +/- 4.08 0.213% * 0.2774% (0.07 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA GLU- 3 12.34 +/- 0.38 0.006% * 2.2583% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 3 17.81 +/- 0.40 0.001% * 3.1100% (0.77 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 101 17.73 +/- 5.10 0.002% * 0.4356% (0.11 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 17.97 +/- 3.00 0.001% * 0.3915% (0.10 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 20.55 +/- 0.65 0.000% * 1.0352% (0.26 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 3 23.82 +/- 0.32 0.000% * 2.5576% (0.63 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 20.48 +/- 0.34 0.000% * 0.8289% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 23.85 +/- 5.29 0.000% * 0.4761% (0.12 0.02 0.02) = 0.000% QB GLU- 101 - HA GLU- 3 34.94 +/- 4.29 0.000% * 3.3392% (0.83 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 3 32.15 +/- 0.54 0.000% * 2.8455% (0.70 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 3 32.56 +/- 2.55 0.000% * 1.8123% (0.45 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 3 33.90 +/- 3.16 0.000% * 1.9589% (0.49 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 24.39 +/- 3.72 0.000% * 0.1269% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 34.81 +/- 6.36 0.000% * 0.3457% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 36.84 +/- 5.12 0.000% * 0.1421% (0.04 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 34.86 +/- 2.63 0.000% * 0.1585% (0.04 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1159 (0.65, 4.22, 56.75 ppm): 6 chemical-shift based assignments, quality = 0.142, support = 4.21, residual support = 19.0: QB ALA 24 - HA GLU- 3 2.09 +/- 0.23 99.979% * 93.4171% (0.14 4.21 18.98) = 99.999% kept QD1 LEU 31 - HA GLU- 3 8.87 +/- 0.19 0.020% * 2.7748% (0.89 0.02 0.02) = 0.001% QD1 ILE 48 - HA GLU- 3 17.39 +/- 0.78 0.000% * 2.8753% (0.92 0.02 0.02) = 0.000% QD1 ILE 48 - HA GLU- 101 18.05 +/- 2.83 0.000% * 0.4401% (0.14 0.02 0.02) = 0.000% QD1 LEU 31 - HA GLU- 101 23.93 +/- 3.52 0.000% * 0.4248% (0.14 0.02 0.02) = 0.000% QB ALA 24 - HA GLU- 101 30.56 +/- 3.81 0.000% * 0.0679% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 4.92, residual support = 31.9: O HN GLU- 3 - QB GLU- 3 3.21 +/- 0.20 79.538% * 96.5728% (0.56 4.92 31.93) = 99.910% kept HN VAL 4 - QB GLU- 3 4.04 +/- 0.05 20.458% * 0.3375% (0.48 0.02 14.43) = 0.090% HN LEU 50 - QB GLU- 3 17.38 +/- 0.27 0.003% * 0.1928% (0.27 0.02 0.02) = 0.000% HN THR 11 - QB GLU- 3 23.09 +/- 0.23 0.001% * 0.6558% (0.93 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 25.40 +/- 0.36 0.000% * 0.2365% (0.34 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 30.46 +/- 0.63 0.000% * 0.4762% (0.67 0.02 0.02) = 0.000% HN ASP- 104 - QB GLU- 3 37.25 +/- 5.22 0.000% * 0.5791% (0.82 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 3 38.26 +/- 6.23 0.000% * 0.4762% (0.67 0.02 0.02) = 0.000% HN GLU- 101 - QB GLU- 3 34.37 +/- 4.43 0.000% * 0.2365% (0.34 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 54.08 +/- 8.05 0.000% * 0.2365% (0.34 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.36, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.534, support = 4.18, residual support = 31.7: HN GLU- 3 - HG3 GLU- 3 3.50 +/- 0.83 31.267% * 82.7667% (0.54 4.21 31.93) = 99.252% kept HN GLU- 101 - QG GLU- 101 3.49 +/- 0.87 37.570% * 0.2129% (0.29 0.02 14.87) = 0.307% HN GLU- 3 - HG2 GLU- 3 3.98 +/- 0.75 15.420% * 0.3933% (0.54 0.02 31.93) = 0.233% HN VAL 4 - HG3 GLU- 3 4.57 +/- 0.48 5.684% * 0.3382% (0.46 0.02 14.43) = 0.074% HN VAL 4 - HG2 GLU- 3 5.08 +/- 0.33 4.803% * 0.3382% (0.46 0.02 14.43) = 0.062% HN ASN 88 - QG GLU- 89 5.15 +/- 0.38 3.234% * 0.3951% (0.54 0.02 9.48) = 0.049% HN ASP- 104 - QG GLU- 101 7.50 +/- 1.22 0.609% * 0.5213% (0.71 0.02 0.02) = 0.012% HN GLU- 101 - QG GLU- 98 7.20 +/- 1.38 0.880% * 0.1633% (0.22 0.02 0.02) = 0.006% HN THR 11 - QG GLU- 89 9.46 +/- 0.84 0.097% * 0.5441% (0.74 0.02 0.02) = 0.002% HN ASP- 83 - QG GLU- 89 8.23 +/- 0.35 0.204% * 0.1962% (0.27 0.02 0.02) = 0.002% HN ASP- 105 - QG GLU- 101 10.50 +/- 1.41 0.066% * 0.4287% (0.59 0.02 0.02) = 0.001% HN ASN 88 - QG GLU- 98 11.89 +/- 3.08 0.056% * 0.3288% (0.45 0.02 0.02) = 0.001% HN ASN 88 - QG GLU- 101 15.96 +/- 3.93 0.009% * 0.4287% (0.59 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 98 14.14 +/- 2.04 0.009% * 0.3998% (0.55 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 98 13.26 +/- 2.59 0.022% * 0.1633% (0.22 0.02 0.02) = 0.000% HN ASP- 83 - QG GLU- 101 16.26 +/- 3.50 0.016% * 0.2129% (0.29 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 19 12.73 +/- 0.72 0.016% * 0.1249% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - QG GLU- 89 16.77 +/- 4.84 0.008% * 0.1962% (0.27 0.02 0.02) = 0.000% HN ASP- 104 - QG GLU- 89 19.98 +/- 6.87 0.003% * 0.4804% (0.66 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 89 21.62 +/- 7.26 0.003% * 0.3951% (0.54 0.02 0.02) = 0.000% HN ASP- 105 - QG GLU- 98 16.94 +/- 2.52 0.003% * 0.3288% (0.45 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 101 21.27 +/- 4.25 0.002% * 0.5904% (0.81 0.02 0.02) = 0.000% HN THR 11 - QG GLU- 98 19.89 +/- 2.55 0.001% * 0.4528% (0.62 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 89 17.04 +/- 0.59 0.003% * 0.1599% (0.22 0.02 0.02) = 0.000% HN LEU 50 - HG2 GLU- 3 19.93 +/- 1.75 0.002% * 0.1932% (0.26 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 15.51 +/- 0.58 0.005% * 0.0643% (0.09 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 3 19.80 +/- 1.07 0.001% * 0.1932% (0.26 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 17.27 +/- 0.58 0.003% * 0.0747% (0.10 0.02 0.02) = 0.000% HN THR 11 - HG2 GLU- 3 26.36 +/- 1.18 0.000% * 0.6572% (0.90 0.02 0.02) = 0.000% HN THR 11 - HG3 GLU- 3 26.03 +/- 0.58 0.000% * 0.6572% (0.90 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 17.86 +/- 1.27 0.002% * 0.0367% (0.05 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 98 23.17 +/- 2.47 0.000% * 0.1331% (0.18 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 19.09 +/- 0.54 0.001% * 0.0450% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 28.83 +/- 3.72 0.000% * 0.2129% (0.29 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 26.46 +/- 3.40 0.000% * 0.1735% (0.24 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 28.96 +/- 1.40 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 29.32 +/- 0.58 0.000% * 0.2800% (0.38 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 3 28.79 +/- 0.63 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 24.37 +/- 1.18 0.000% * 0.0907% (0.12 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 31.32 +/- 0.61 0.000% * 0.3256% (0.45 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 34.62 +/- 1.45 0.000% * 0.4772% (0.65 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 3 34.45 +/- 0.77 0.000% * 0.4772% (0.65 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 3 43.19 +/- 7.24 0.000% * 0.4772% (0.65 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLU- 3 42.07 +/- 6.09 0.000% * 0.5803% (0.79 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 101 34.78 +/- 4.08 0.000% * 0.3038% (0.42 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 3 42.99 +/- 7.01 0.000% * 0.4772% (0.65 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 101 36.33 +/- 4.17 0.000% * 0.3533% (0.48 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 3 41.91 +/- 5.83 0.000% * 0.5803% (0.79 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 33.94 +/- 5.36 0.000% * 0.1633% (0.22 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 98 33.70 +/- 2.90 0.000% * 0.2330% (0.32 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 32.51 +/- 5.27 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 98 35.34 +/- 3.02 0.000% * 0.2710% (0.37 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLU- 3 38.94 +/- 5.18 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 33.53 +/- 5.39 0.000% * 0.0907% (0.12 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 3 38.85 +/- 5.03 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 37.73 +/- 7.38 0.000% * 0.1962% (0.27 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 19 30.47 +/- 3.61 0.000% * 0.0450% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 60.81 +/- 9.25 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 3 60.51 +/- 9.15 0.000% * 0.2370% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 51.28 +/- 7.14 0.000% * 0.0450% (0.06 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1162 (8.36, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.217, support = 4.62, residual support = 29.5: O HN VAL 4 - HB VAL 4 3.83 +/- 0.03 83.775% * 95.7266% (0.22 4.62 29.53) = 99.903% kept HN GLU- 3 - HB VAL 4 5.06 +/- 0.27 16.213% * 0.4817% (0.25 0.02 14.43) = 0.097% HN THR 11 - HB VAL 4 21.18 +/- 0.12 0.003% * 0.8049% (0.42 0.02 0.02) = 0.000% HN LEU 50 - HB VAL 4 17.98 +/- 0.23 0.008% * 0.2366% (0.12 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 25.18 +/- 0.29 0.001% * 0.2902% (0.15 0.02 0.02) = 0.000% HN ASN 88 - HB VAL 4 30.99 +/- 0.73 0.000% * 0.5845% (0.31 0.02 0.02) = 0.000% HN ASP- 104 - HB VAL 4 38.76 +/- 4.68 0.000% * 0.7107% (0.37 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 4 39.84 +/- 5.51 0.000% * 0.5845% (0.31 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 4 35.95 +/- 3.93 0.000% * 0.2902% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 57.63 +/- 7.51 0.000% * 0.2902% (0.15 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 4.38, residual support = 29.3: HN TYR 5 - HB VAL 4 3.34 +/- 0.12 99.991% * 99.4855% (0.44 4.38 29.33) = 100.000% kept HN MET 18 - HB VAL 4 16.67 +/- 0.28 0.007% * 0.3714% (0.36 0.02 0.02) = 0.000% HN THR 62 - HB VAL 4 19.52 +/- 0.46 0.003% * 0.1431% (0.14 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1166 (8.85, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1167 (8.38, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1168 (8.00, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1169 (4.53, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1170 (4.53, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 3.13, residual support = 3.13: HA PRO 23 - HA VAL 4 2.03 +/- 0.08 99.995% * 96.4905% (0.87 3.13 3.13) = 100.000% kept HA LYS+ 20 - HA VAL 4 10.76 +/- 0.17 0.005% * 0.5876% (0.83 0.02 0.02) = 0.000% HB THR 10 - HA VAL 4 19.80 +/- 0.14 0.000% * 0.1549% (0.22 0.02 0.02) = 0.000% HB THR 11 - HA VAL 4 23.37 +/- 0.36 0.000% * 0.3517% (0.50 0.02 0.02) = 0.000% HA SER 45 - HA VAL 4 26.43 +/- 0.29 0.000% * 0.5734% (0.81 0.02 0.02) = 0.000% HA THR 41 - HA VAL 4 25.35 +/- 1.11 0.000% * 0.4267% (0.60 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 4 30.34 +/- 1.07 0.000% * 0.5571% (0.79 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 26.00 +/- 0.68 0.000% * 0.1088% (0.15 0.02 0.02) = 0.000% HA TYR 100 - HA VAL 4 34.84 +/- 4.16 0.000% * 0.3024% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 33.39 +/- 1.18 0.000% * 0.2554% (0.36 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 36.29 +/- 2.74 0.000% * 0.1917% (0.27 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 6.03, residual support = 27.7: HN ALA 24 - HA VAL 4 2.20 +/- 0.18 99.999% * 99.2324% (0.76 6.03 27.65) = 100.000% kept HN ALA 65 - HA VAL 4 16.41 +/- 0.33 0.001% * 0.3796% (0.88 0.02 0.02) = 0.000% HD21 ASN 12 - HA VAL 4 26.78 +/- 0.49 0.000% * 0.1425% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 48.39 +/- 7.34 0.000% * 0.2455% (0.57 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 4.03, residual support = 29.3: O HN TYR 5 - HA VAL 4 2.20 +/- 0.02 99.999% * 99.4416% (0.86 4.03 29.33) = 100.000% kept HN MET 18 - HA VAL 4 17.41 +/- 0.32 0.000% * 0.4031% (0.70 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 17.72 +/- 0.44 0.000% * 0.1554% (0.27 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.731, support = 5.27, residual support = 29.5: O HN VAL 4 - HA VAL 4 2.91 +/- 0.01 92.599% * 98.5730% (0.73 5.27 29.53) = 99.991% kept HN GLU- 3 - HA VAL 4 4.46 +/- 0.19 7.398% * 0.1117% (0.22 0.02 14.43) = 0.009% HN LEU 50 - HA VAL 4 16.77 +/- 0.26 0.003% * 0.2717% (0.53 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 21.30 +/- 0.10 0.001% * 0.2898% (0.57 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 30.41 +/- 0.65 0.000% * 0.1528% (0.30 0.02 0.02) = 0.000% HN ASP- 104 - HA VAL 4 38.45 +/- 4.97 0.000% * 0.4480% (0.88 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 39.60 +/- 5.92 0.000% * 0.1528% (0.30 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1175 (8.37, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (5.38, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (1.30, 1.69, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.289, support = 2.96, residual support = 3.72: QG LYS+ 21 - HB VAL 4 4.01 +/- 0.29 94.239% * 94.6289% (0.29 2.96 3.73) = 99.941% kept HB3 LYS+ 21 - HB VAL 4 6.51 +/- 0.34 5.419% * 0.9359% (0.42 0.02 3.73) = 0.057% HB3 LEU 31 - HB VAL 4 12.58 +/- 0.71 0.116% * 0.4816% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 20 - HB VAL 4 12.32 +/- 0.30 0.121% * 0.4067% (0.18 0.02 0.02) = 0.001% QG2 THR 10 - HB VAL 4 14.36 +/- 0.07 0.048% * 0.8161% (0.37 0.02 0.02) = 0.000% HG12 ILE 48 - HB VAL 4 19.68 +/- 1.03 0.008% * 0.9359% (0.42 0.02 0.02) = 0.000% HG13 ILE 79 - HB VAL 4 15.41 +/- 0.53 0.033% * 0.1958% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB VAL 4 17.70 +/- 0.92 0.015% * 0.3375% (0.15 0.02 0.02) = 0.000% QG LYS+ 92 - HB VAL 4 31.17 +/- 1.79 0.001% * 0.9133% (0.41 0.02 0.02) = 0.000% QG LYS+ 99 - HB VAL 4 30.78 +/- 3.91 0.001% * 0.1958% (0.09 0.02 0.02) = 0.000% QB ALA 116 - HB VAL 4 59.08 +/- 6.38 0.000% * 0.1527% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1179 (1.30, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (1.50, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1181 (4.22, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.413, support = 0.939, residual support = 3.73: QD LYS+ 21 - HB VAL 4 2.75 +/- 0.41 99.978% * 90.3231% (0.41 0.94 3.73) = 100.000% kept QG2 THR 10 - HB VAL 4 14.36 +/- 0.07 0.007% * 1.9372% (0.42 0.02 0.02) = 0.000% HG12 ILE 9 - HB VAL 4 13.83 +/- 0.30 0.008% * 1.5131% (0.32 0.02 0.02) = 0.000% QD LYS+ 32 - HB VAL 4 17.61 +/- 0.41 0.002% * 2.0837% (0.45 0.02 0.02) = 0.000% QG LYS+ 33 - HB VAL 4 16.80 +/- 0.41 0.003% * 0.8566% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB VAL 4 18.45 +/- 0.26 0.002% * 0.8420% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB VAL 4 23.50 +/- 0.40 0.000% * 1.0963% (0.24 0.02 0.02) = 0.000% QD LYS+ 118 - HB VAL 4 69.95 +/- 6.75 0.000% * 1.3480% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 1.93, residual support = 5.92: QD2 LEU 7 - HA TYR 5 3.76 +/- 0.22 99.676% * 98.5601% (0.73 1.93 5.92) = 99.997% kept QD2 LEU 28 - HA TYR 5 10.99 +/- 0.66 0.189% * 1.0198% (0.73 0.02 0.02) = 0.002% QD2 LEU 61 - HA TYR 5 11.42 +/- 0.38 0.135% * 0.4202% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.329, support = 0.986, residual support = 43.5: QB ALA 24 - HA TYR 5 3.88 +/- 0.21 96.495% * 93.8594% (0.33 0.99 43.57) = 99.894% kept QD1 LEU 31 - HA TYR 5 6.82 +/- 0.17 3.467% * 2.7440% (0.48 0.02 0.02) = 0.105% QD1 ILE 48 - HA TYR 5 14.70 +/- 0.84 0.038% * 3.3966% (0.59 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1185 (2.74, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 4.63, residual support = 116.0: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 100.000% * 99.7113% (0.79 4.63 115.98) = 100.000% kept HG2 GLU- 36 - HB3 TYR 5 16.48 +/- 0.87 0.000% * 0.2887% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1186 (2.59, 2.75, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 4.63, residual support = 116.0: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 99.866% * 97.6001% (0.59 4.63 115.98) = 99.999% kept HB3 ASP- 75 - HB2 TYR 5 5.81 +/- 0.59 0.091% * 0.4114% (0.58 0.02 62.48) = 0.000% HB3 ASP- 6 - HB2 TYR 5 6.44 +/- 0.24 0.041% * 0.3061% (0.43 0.02 53.90) = 0.000% QG MET 18 - HB2 TYR 5 12.72 +/- 0.49 0.001% * 0.2345% (0.33 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 13.03 +/- 0.24 0.001% * 0.2703% (0.38 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 TYR 5 15.10 +/- 0.20 0.000% * 0.4447% (0.62 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TYR 5 27.39 +/- 4.00 0.000% * 0.2883% (0.40 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 30.79 +/- 1.72 0.000% * 0.4447% (0.62 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1187 (1.65, 2.75, 40.57 ppm): 13 chemical-shift based assignments, quality = 0.599, support = 1.7, residual support = 5.88: HG LEU 7 - HB2 TYR 5 5.11 +/- 0.48 43.039% * 91.0543% (0.60 1.71 5.92) = 99.406% kept HB2 LEU 7 - HB2 TYR 5 6.36 +/- 0.41 13.266% * 1.0988% (0.62 0.02 5.92) = 0.370% HB VAL 73 - HB2 TYR 5 5.10 +/- 0.36 42.554% * 0.1929% (0.11 0.02 35.28) = 0.208% HG2 LYS+ 34 - HB2 TYR 5 11.00 +/- 0.89 0.487% * 0.4133% (0.23 0.02 0.02) = 0.005% QG2 THR 10 - HB2 TYR 5 11.64 +/- 0.16 0.299% * 0.6440% (0.37 0.02 0.02) = 0.005% HB3 LYS+ 58 - HB2 TYR 5 13.26 +/- 0.32 0.135% * 1.1007% (0.62 0.02 0.02) = 0.004% HD3 LYS+ 34 - HB2 TYR 5 12.46 +/- 0.24 0.199% * 0.3399% (0.19 0.02 0.02) = 0.002% HB2 ARG+ 47 - HB2 TYR 5 18.97 +/- 0.54 0.016% * 0.6234% (0.35 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 TYR 5 27.89 +/- 3.82 0.003% * 0.9198% (0.52 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 TYR 5 26.98 +/- 1.54 0.002% * 0.7996% (0.45 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 TYR 5 66.87 +/- 6.71 0.000% * 1.0165% (0.58 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 TYR 5 70.88 +/- 6.79 0.000% * 0.9552% (0.54 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 TYR 5 74.85 +/- 6.84 0.000% * 0.8416% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1188 (0.81, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 2.77, residual support = 5.92: QD2 LEU 7 - HB2 TYR 5 3.52 +/- 0.29 98.180% * 95.9149% (0.26 2.77 5.92) = 99.985% kept QD2 LEU 28 - HB2 TYR 5 8.78 +/- 0.58 0.543% * 0.8206% (0.30 0.02 0.02) = 0.005% QD2 LEU 61 - HB2 TYR 5 9.83 +/- 0.45 0.232% * 1.6822% (0.62 0.02 0.02) = 0.004% QG2 ILE 79 - HB2 TYR 5 8.12 +/- 0.38 0.707% * 0.4688% (0.17 0.02 0.02) = 0.004% HG LEU 71 - HB2 TYR 5 9.35 +/- 0.43 0.335% * 0.6931% (0.26 0.02 0.02) = 0.002% QG2 VAL 84 - HB2 TYR 5 20.07 +/- 0.54 0.003% * 0.4204% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.23, residual support = 116.0: T QE TYR 5 - HA TYR 5 4.22 +/- 0.05 100.000% *100.0000% (0.70 3.23 115.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 5.31, residual support = 116.0: T QD TYR 5 - HA TYR 5 1.82 +/- 0.06 99.999% * 99.7074% (0.72 5.31 115.98) = 100.000% kept QD PHE 51 - HA TYR 5 13.01 +/- 0.37 0.001% * 0.2926% (0.56 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.251, support = 5.58, residual support = 62.4: HN ASP- 75 - HA TYR 5 4.61 +/- 0.31 79.793% * 98.8629% (0.25 5.59 62.48) = 99.943% kept HN TYR 77 - HA TYR 5 5.93 +/- 0.17 18.521% * 0.2054% (0.15 0.02 0.02) = 0.048% HN LYS+ 21 - HA TYR 5 8.86 +/- 0.14 1.653% * 0.4266% (0.30 0.02 3.47) = 0.009% HE21 GLN 56 - HA TYR 5 17.20 +/- 1.15 0.032% * 0.5051% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.76, residual support = 116.0: O HN TYR 5 - HA TYR 5 2.94 +/- 0.00 99.991% * 99.6130% (0.73 5.76 115.98) = 100.000% kept HN MET 18 - HA TYR 5 14.76 +/- 0.35 0.006% * 0.3101% (0.66 0.02 0.02) = 0.000% HN THR 62 - HA TYR 5 16.72 +/- 0.30 0.003% * 0.0770% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 6.39, residual support = 53.9: O HN ASP- 6 - HA TYR 5 2.26 +/- 0.01 98.727% * 99.3831% (0.71 6.39 53.90) = 99.996% kept HN GLY 76 - HA TYR 5 4.73 +/- 0.26 1.271% * 0.2975% (0.68 0.02 8.85) = 0.004% HN HIS 80 - HA TYR 5 14.03 +/- 0.15 0.002% * 0.3194% (0.73 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1195 (6.71, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 5.31, residual support = 116.0: O T QD TYR 5 - HB2 TYR 5 2.58 +/- 0.12 99.992% * 99.7074% (0.61 5.31 115.98) = 100.000% kept T QD PHE 51 - HB2 TYR 5 12.58 +/- 0.42 0.008% * 0.2926% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1196 (8.86, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.625, support = 5.62, residual support = 116.0: O HN TYR 5 - HB2 TYR 5 2.26 +/- 0.05 99.997% * 99.6034% (0.62 5.62 115.98) = 100.000% kept HN MET 18 - HB2 TYR 5 14.94 +/- 0.41 0.001% * 0.3177% (0.56 0.02 0.02) = 0.000% HN THR 62 - HB2 TYR 5 14.23 +/- 0.37 0.002% * 0.0789% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1197 (9.25, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.623, support = 6.88, residual support = 53.9: HN ASP- 6 - HB2 TYR 5 4.30 +/- 0.06 92.770% * 99.4510% (0.62 6.88 53.90) = 99.977% kept HN GLY 76 - HB2 TYR 5 6.63 +/- 0.28 7.099% * 0.2891% (0.62 0.02 8.85) = 0.022% HN HIS 80 - HB2 TYR 5 12.85 +/- 0.20 0.131% * 0.2599% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1198 (6.71, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.07, residual support = 116.0: O T QD TYR 5 - HB3 TYR 5 2.66 +/- 0.09 99.982% * 99.6937% (0.80 5.07 115.98) = 100.000% kept T QD PHE 51 - HB3 TYR 5 11.25 +/- 0.39 0.018% * 0.3063% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1199 (8.86, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.817, support = 5.63, residual support = 116.0: O HN TYR 5 - HB3 TYR 5 3.47 +/- 0.06 99.951% * 99.6036% (0.82 5.63 115.98) = 100.000% kept HN MET 18 - HB3 TYR 5 13.81 +/- 0.36 0.026% * 0.3176% (0.73 0.02 0.02) = 0.000% HN THR 62 - HB3 TYR 5 14.07 +/- 0.30 0.023% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1200 (9.23, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 5.62, residual support = 53.9: HN ASP- 6 - HB3 TYR 5 3.19 +/- 0.06 94.140% * 99.2544% (0.65 5.62 53.90) = 99.980% kept HN GLY 76 - HB3 TYR 5 5.12 +/- 0.29 5.821% * 0.3201% (0.59 0.02 8.85) = 0.020% HN HIS 80 - HB3 TYR 5 11.71 +/- 0.14 0.039% * 0.4254% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 4.54, residual support = 32.4: O HN LEU 7 - HA ASP- 6 2.26 +/- 0.00 99.997% * 99.7265% (0.73 4.54 32.44) = 100.000% kept HN SER 27 - HA ASP- 6 12.93 +/- 0.23 0.003% * 0.1368% (0.23 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 19.63 +/- 0.58 0.000% * 0.1368% (0.23 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1202 (4.95, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (9.23, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1204 (2.61, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1205 (2.78, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 0.02, residual support = 53.8: HB2 ASP- 6 - HB3 TYR 5 6.04 +/- 0.14 99.702% * 40.9386% (0.30 0.02 53.90) = 99.844% kept HG2 GLU- 36 - HB3 TYR 5 16.48 +/- 0.87 0.258% * 18.3949% (0.13 0.02 0.02) = 0.116% QB ASN 88 - HB3 TYR 5 22.32 +/- 0.68 0.040% * 40.6666% (0.30 0.02 0.02) = 0.040% Distance limit 3.86 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 1207 (4.96, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 3.2, residual support = 53.9: T HA ASP- 6 - HB3 TYR 5 4.39 +/- 0.08 99.241% * 99.1035% (0.30 3.20 53.90) = 99.997% kept HA GLU- 19 - HB3 TYR 5 10.22 +/- 0.24 0.636% * 0.4006% (0.19 0.02 0.02) = 0.003% HA ILE 48 - HB3 TYR 5 13.42 +/- 0.19 0.123% * 0.4959% (0.24 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1208 (9.23, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 5.62, residual support = 53.9: HN ASP- 6 - HB3 TYR 5 3.19 +/- 0.06 94.140% * 99.2544% (0.24 5.62 53.90) = 99.980% kept HN GLY 76 - HB3 TYR 5 5.12 +/- 0.29 5.821% * 0.3201% (0.22 0.02 8.85) = 0.020% HN HIS 80 - HB3 TYR 5 11.71 +/- 0.14 0.039% * 0.4254% (0.29 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.60, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1210 (2.74, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1211 (2.59, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.52, support = 0.014, residual support = 0.014: HB3 TYR 5 - QD1 LEU 50 5.87 +/- 0.55 66.471% * 15.9877% (0.74 0.02 0.02) = 69.812% kept HB3 HIS 80 - QD1 LEU 50 7.63 +/- 0.62 14.348% * 15.9877% (0.74 0.02 2.22) = 15.069% HB3 ASP- 75 - QD1 LEU 50 8.09 +/- 0.51 9.927% * 14.1484% (0.66 0.02 0.02) = 9.226% HB3 ASP- 6 - QD1 LEU 50 8.81 +/- 0.94 6.093% * 9.8929% (0.46 0.02 0.02) = 3.960% T QG MET 18 - QD1 LEU 50 11.12 +/- 1.06 1.508% * 9.8929% (0.46 0.02 0.02) = 0.980% QB ASN 29 - QD1 LEU 50 11.22 +/- 0.33 1.567% * 8.5814% (0.40 0.02 0.02) = 0.883% HB3 ASP- 93 - QD1 LEU 50 21.42 +/- 1.63 0.036% * 16.2745% (0.76 0.02 0.02) = 0.038% QE LYS+ 99 - QD1 LEU 50 21.23 +/- 2.87 0.051% * 9.2344% (0.43 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 10 structures by 0.41 A, eliminated. Peak unassigned. Peak 1212 (2.75, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.642, support = 0.0188, residual support = 0.0188: HB2 TYR 5 - QD1 LEU 50 6.88 +/- 0.52 77.225% * 45.0559% (0.68 0.02 0.02) = 94.201% kept HB2 ASP- 6 - QD1 LEU 50 8.61 +/- 0.84 20.991% * 7.7516% (0.12 0.02 0.02) = 4.405% HG2 GLU- 36 - QD1 LEU 50 13.87 +/- 0.83 1.209% * 38.3941% (0.58 0.02 0.02) = 1.256% QB ASN 88 - QD1 LEU 50 15.84 +/- 0.88 0.575% * 8.7984% (0.13 0.02 0.02) = 0.137% Distance limit 5.50 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 1213 (2.59, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1214 (2.74, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1215 (3.31, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1216 (4.33, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (4.92, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 0.02, residual support = 0.02: HA GLU- 60 - QD1 LEU 50 7.64 +/- 0.51 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.356, support = 4.5, residual support = 55.7: HA PHE 51 - QD1 LEU 50 4.83 +/- 0.29 66.659% * 80.3949% (0.40 5.05 62.52) = 89.129% kept T HA LEU 7 - QD1 LEU 50 5.73 +/- 1.01 33.341% * 19.6051% (0.75 0.65 0.56) = 10.871% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1219 (4.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.381, support = 3.68, residual support = 32.4: HA ASP- 6 - HB2 LEU 7 4.92 +/- 0.22 82.049% * 99.5575% (0.38 3.68 32.44) = 99.959% kept HA GLU- 19 - HB2 LEU 7 6.48 +/- 0.27 16.312% * 0.1766% (0.12 0.02 0.02) = 0.035% HA ILE 48 - HB2 LEU 7 9.54 +/- 0.26 1.638% * 0.2659% (0.19 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.0, residual support = 40.9: T QE TYR 22 - HB2 LEU 7 3.94 +/- 0.39 100.000% *100.0000% (0.50 2.00 40.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 2.96, residual support = 40.9: QD TYR 22 - HB2 LEU 7 3.11 +/- 0.57 98.846% * 98.5373% (0.42 2.96 40.90) = 99.994% kept QD TYR 77 - HB2 LEU 7 7.09 +/- 0.27 1.123% * 0.5482% (0.34 0.02 15.71) = 0.006% HN GLY 59 - HB2 LEU 7 13.16 +/- 0.42 0.027% * 0.1777% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 LEU 7 18.26 +/- 0.65 0.004% * 0.7368% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 3.95, residual support = 26.5: HN GLU- 8 - HB3 LEU 7 2.79 +/- 0.10 99.962% * 97.9848% (0.48 3.95 26.53) = 100.000% kept HN GLY 25 - HB3 LEU 7 12.05 +/- 0.34 0.016% * 0.3535% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB3 LEU 7 11.55 +/- 0.29 0.021% * 0.2116% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 7 18.06 +/- 0.76 0.001% * 0.4616% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB3 LEU 7 27.60 +/- 2.96 0.000% * 0.1589% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 7 35.60 +/- 4.78 0.000% * 0.3329% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 7 72.99 +/- 6.85 0.000% * 0.4967% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1225 (8.92, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 4.93, residual support = 80.2: O HN LEU 7 - HB3 LEU 7 3.75 +/- 0.07 99.984% * 99.6798% (0.48 4.93 80.21) = 100.000% kept HN VAL 43 - HB3 LEU 7 16.13 +/- 0.69 0.016% * 0.3202% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 3.95, residual support = 26.5: HN GLU- 8 - HB2 LEU 7 3.59 +/- 0.24 99.785% * 97.9848% (0.48 3.95 26.53) = 99.999% kept HN GLY 25 - HB2 LEU 7 11.30 +/- 0.41 0.124% * 0.3535% (0.34 0.02 0.02) = 0.000% HN LEU 71 - HB2 LEU 7 11.86 +/- 0.15 0.082% * 0.2116% (0.20 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 7 17.63 +/- 0.70 0.008% * 0.4616% (0.45 0.02 0.02) = 0.000% HN TYR 100 - HB2 LEU 7 27.24 +/- 3.26 0.001% * 0.1589% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 7 35.22 +/- 4.87 0.000% * 0.3329% (0.32 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 7 72.69 +/- 6.91 0.000% * 0.4967% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 5.74, residual support = 80.2: O HN LEU 7 - HB2 LEU 7 2.78 +/- 0.22 99.996% * 99.7251% (0.48 5.74 80.21) = 100.000% kept HN VAL 43 - HB2 LEU 7 15.55 +/- 0.54 0.004% * 0.2749% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.91, residual support = 80.2: O HN LEU 7 - HA LEU 7 2.94 +/- 0.00 99.998% * 99.5520% (0.84 4.91 80.21) = 100.000% kept HN VAL 43 - HA LEU 7 18.26 +/- 0.59 0.002% * 0.4480% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.93, residual support = 26.5: O HN GLU- 8 - HA LEU 7 2.38 +/- 0.03 99.990% * 97.9758% (0.97 3.93 26.53) = 100.000% kept HN GLY 25 - HA LEU 7 12.40 +/- 0.28 0.005% * 0.3551% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 12.70 +/- 0.19 0.004% * 0.2125% (0.41 0.02 0.02) = 0.000% HN THR 2 - HA LEU 7 17.30 +/- 0.72 0.001% * 0.4636% (0.90 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 7 29.26 +/- 2.97 0.000% * 0.1596% (0.31 0.02 0.02) = 0.000% HN THR 106 - HA LEU 7 36.61 +/- 4.79 0.000% * 0.3344% (0.65 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 73.92 +/- 6.88 0.000% * 0.4989% (0.97 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 4.34, residual support = 16.4: HN GLY 76 - HA LEU 7 4.08 +/- 0.24 73.270% * 99.0565% (0.95 4.35 16.39) = 99.827% kept HN ASP- 6 - HA LEU 7 4.87 +/- 0.05 25.750% * 0.4717% (0.98 0.02 32.44) = 0.167% HN HIS 80 - HA LEU 7 8.44 +/- 0.19 0.980% * 0.4717% (0.98 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1233 (6.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1234 (7.60, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (8.12, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1236 (9.24, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1237 (8.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1238 (8.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 0.0197, residual support = 0.553: HN LEU 7 - QD1 LEU 50 7.24 +/- 0.91 98.342% * 55.8070% (0.73 0.02 0.56) = 98.683% kept HN VAL 43 - QD1 LEU 50 14.73 +/- 0.48 1.658% * 44.1930% (0.58 0.02 0.02) = 1.317% Distance limit 5.50 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 1240 (6.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 4.75, residual support = 24.1: QD TYR 77 - QD1 LEU 50 2.12 +/- 0.39 99.336% * 98.7991% (0.52 4.75 24.10) = 99.999% kept HN GLY 59 - QD1 LEU 50 6.29 +/- 0.67 0.587% * 0.1350% (0.17 0.02 6.44) = 0.001% QD TYR 22 - QD1 LEU 50 7.29 +/- 0.72 0.076% * 0.5064% (0.63 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 50 16.27 +/- 0.89 0.001% * 0.5596% (0.70 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1241 (6.71, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.657, support = 5.39, residual support = 62.3: QD PHE 51 - QD1 LEU 50 5.06 +/- 0.49 56.707% * 99.5757% (0.66 5.41 62.52) = 99.676% kept T QD TYR 5 - QD1 LEU 50 5.31 +/- 0.21 43.293% * 0.4243% (0.76 0.02 0.02) = 0.324% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 1242 (6.47, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.211, support = 0.02, residual support = 0.02: T QE TYR 5 - QD1 LEU 50 5.51 +/- 0.52 100.000% *100.0000% (0.21 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 0.23 A, eliminated. Peak unassigned. Peak 1243 (8.12, 0.87, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.615, support = 0.0164, residual support = 0.0164: HN GLU- 8 - QD1 LEU 50 6.28 +/- 1.11 53.381% * 21.8532% (0.75 0.02 0.02) = 81.777% kept HN LEU 71 - QD1 LEU 50 6.30 +/- 0.75 44.449% * 4.9087% (0.17 0.02 0.02) = 15.296% HN GLY 25 - QD1 LEU 50 10.13 +/- 0.26 1.940% * 19.7736% (0.68 0.02 0.02) = 2.689% HN THR 2 - QD1 LEU 50 14.83 +/- 0.93 0.211% * 15.1452% (0.52 0.02 0.02) = 0.224% HN TYR 100 - QD1 LEU 50 24.77 +/- 3.06 0.015% * 11.6001% (0.40 0.02 0.02) = 0.013% HN THR 106 - QD1 LEU 50 31.91 +/- 4.54 0.004% * 9.0643% (0.31 0.02 0.02) = 0.002% HN LYS+ 119 - QD1 LEU 50 62.70 +/- 6.32 0.000% * 17.6549% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.82 A, eliminated. Peak unassigned. Peak 1244 (7.67, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.0949, support = 0.935, residual support = 0.554: HN VAL 73 - QD1 LEU 50 3.64 +/- 0.54 89.032% * 17.0597% (0.15 1.48 0.88) = 63.147% kept HN GLY 72 - QD1 LEU 50 5.25 +/- 0.64 10.832% * 81.8167% (0.63 1.68 4.59) = 36.847% HN LYS+ 33 - QD1 LEU 50 11.34 +/- 0.44 0.136% * 1.1236% (0.73 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 4.3, residual support = 46.1: O T HA ILE 9 - HG12 ILE 9 3.30 +/- 0.28 100.000% *100.0000% (0.70 4.30 46.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.86, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1247 (5.21, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 2.39, residual support = 30.1: T QG MET 18 - HB ILE 9 2.39 +/- 0.52 99.930% * 94.7880% (0.41 2.39 30.06) = 100.000% kept T QG MET 18 - HB ILE 79 8.74 +/- 0.63 0.062% * 0.4565% (0.23 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 9 15.03 +/- 0.89 0.004% * 1.2844% (0.66 0.02 0.02) = 0.000% HB3 ASP- 44 - HB ILE 9 17.72 +/- 0.38 0.001% * 1.7337% (0.89 0.02 0.02) = 0.000% HB2 ASP- 90 - HB ILE 79 15.89 +/- 0.80 0.003% * 0.7394% (0.38 0.02 0.02) = 0.000% HB3 ASP- 44 - HB ILE 79 18.26 +/- 0.36 0.001% * 0.9981% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.861, support = 0.0193, residual support = 0.0193: HA PHE 16 - HB ILE 9 9.28 +/- 0.40 94.348% * 63.4651% (0.89 0.02 0.02) = 96.666% kept HA PHE 16 - HB ILE 79 14.93 +/- 0.72 5.652% * 36.5349% (0.51 0.02 0.02) = 3.334% Distance limit 5.50 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 5.18, residual support = 46.1: O T HA ILE 9 - HB ILE 9 3.00 +/- 0.01 95.303% * 99.7783% (0.90 5.18 46.08) = 99.989% kept T HA ILE 9 - HB ILE 79 5.01 +/- 0.30 4.697% * 0.2217% (0.52 0.02 1.84) = 0.011% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.46, residual support = 46.1: O T HA ILE 9 - HG13 ILE 9 3.29 +/- 0.49 88.193% * 99.6792% (0.70 4.46 46.08) = 99.975% kept T HA ILE 9 - HG12 ILE 79 5.20 +/- 0.64 9.498% * 0.1989% (0.31 0.02 1.84) = 0.021% T HA ILE 9 - HG2 ARG+ 78 6.36 +/- 0.47 2.310% * 0.1219% (0.19 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.122, support = 5.05, residual support = 46.0: O HN ILE 9 - HA ILE 9 2.91 +/- 0.00 85.217% * 99.4328% (0.12 5.06 46.08) = 99.901% kept HN ILE 79 - HA ILE 9 3.92 +/- 0.20 14.783% * 0.5672% (0.18 0.02 1.84) = 0.099% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.784, support = 5.21, residual support = 38.6: O HN THR 10 - HA ILE 9 2.19 +/- 0.00 99.997% * 99.8805% (0.78 5.21 38.59) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.68 +/- 0.31 0.003% * 0.1195% (0.24 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 4.1, residual support = 30.1: HN MET 18 - HB ILE 9 4.81 +/- 0.13 96.184% * 98.6893% (0.81 4.10 30.06) = 99.991% kept HN MET 18 - HB ILE 79 9.55 +/- 0.61 1.663% * 0.2770% (0.47 0.02 0.02) = 0.005% HN TYR 5 - HB ILE 79 10.45 +/- 0.16 0.933% * 0.3089% (0.52 0.02 0.02) = 0.003% HN TYR 5 - HB ILE 9 14.36 +/- 0.18 0.138% * 0.5365% (0.91 0.02 0.02) = 0.001% HN THR 62 - HB ILE 79 10.41 +/- 0.45 0.995% * 0.0688% (0.12 0.02 0.02) = 0.001% HN THR 62 - HB ILE 9 15.58 +/- 0.45 0.086% * 0.1195% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.46, residual support = 46.1: O HN ILE 9 - HB ILE 9 2.68 +/- 0.07 99.487% * 99.7422% (0.31 4.46 46.08) = 99.999% kept HN ILE 9 - HB ILE 79 6.52 +/- 0.38 0.513% * 0.2578% (0.18 0.02 1.84) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (9.17, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1259 (9.46, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 0.02, residual support = 1.84: HN ILE 79 - HG12 ILE 9 6.09 +/- 0.42 100.000% *100.0000% (0.30 0.02 1.84) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 0.60 A, eliminated. Peak unassigned. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.0482, support = 3.28, residual support = 36.5: HN ILE 79 - HG2 ARG+ 78 3.85 +/- 0.45 70.419% * 32.2688% (0.08 5.64 62.64) = 58.278% kept HN ILE 79 - HG12 ILE 79 4.69 +/- 0.13 24.134% * 67.3111% (0.13 7.21 152.34) = 41.663% HN ILE 79 - HG13 ILE 9 6.24 +/- 0.81 5.447% * 0.4202% (0.30 0.02 1.84) = 0.059% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.576, support = 3.64, residual support = 36.1: HN THR 10 - HG13 ILE 9 5.36 +/- 0.41 37.709% * 92.7712% (0.62 3.89 38.59) = 93.514% kept HN THR 10 - HG2 ARG+ 78 5.50 +/- 0.66 34.461% * 6.8839% (0.17 1.06 5.68) = 6.341% HN THR 10 - HG12 ILE 79 5.77 +/- 0.50 25.113% * 0.2121% (0.27 0.02 28.03) = 0.142% HN LYS+ 58 - HG12 ILE 79 9.47 +/- 0.77 1.404% * 0.0344% (0.04 0.02 0.02) = 0.001% HN LYS+ 58 - HG2 ARG+ 78 10.01 +/- 1.28 1.245% * 0.0211% (0.03 0.02 0.02) = 0.001% HN LYS+ 58 - HG13 ILE 9 15.23 +/- 0.73 0.068% * 0.0773% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.13 A, kept and volume modified. Peak 1264 (6.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1265 (6.93, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1266 (9.17, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1267 (9.46, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1268 (8.91, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1269 (8.74, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 0.749, residual support = 1.5: QE TYR 22 - HG12 ILE 9 4.56 +/- 0.55 100.000% *100.0000% (0.72 0.75 1.50) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.749, residual support = 1.5: QE TYR 22 - HG13 ILE 9 4.33 +/- 0.37 87.366% * 98.1235% (0.72 0.75 1.50) = 99.831% kept QE TYR 22 - HG12 ILE 79 6.33 +/- 0.79 12.143% * 1.1634% (0.32 0.02 0.02) = 0.165% QE TYR 22 - HG2 ARG+ 78 10.38 +/- 0.35 0.491% * 0.7131% (0.20 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (4.57, 1.02, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.0129, support = 3.79, residual support = 42.6: O HB THR 10 - QG2 THR 10 2.16 +/- 0.01 99.994% * 90.4156% (0.01 3.79 42.65) = 100.000% kept HA TYR 100 - QG1 VAL 43 15.41 +/- 4.13 0.005% * 1.1583% (0.03 0.02 0.02) = 0.000% HB THR 10 - QG1 VAL 43 15.09 +/- 0.60 0.001% * 2.2611% (0.06 0.02 0.02) = 0.000% HA ASP- 105 - QG1 VAL 43 23.55 +/- 5.52 0.000% * 2.4440% (0.07 0.02 0.02) = 0.000% HA TYR 100 - QG2 THR 10 21.54 +/- 2.01 0.000% * 0.2446% (0.01 0.02 0.02) = 0.000% HA ASP- 105 - QG2 THR 10 26.17 +/- 4.32 0.000% * 0.5162% (0.01 0.02 0.02) = 0.000% HA ASP- 112 - QG1 VAL 43 39.57 +/- 7.46 0.000% * 2.4440% (0.07 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 41.76 +/- 5.24 0.000% * 0.5162% (0.01 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.83, 1.02, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.0182, support = 3.79, residual support = 42.6: O HA THR 10 - QG2 THR 10 2.64 +/- 0.04 95.500% * 90.6955% (0.02 3.79 42.65) = 99.986% kept T HA ILE 79 - QG2 THR 10 4.51 +/- 0.10 3.860% * 0.2379% (0.01 0.02 28.03) = 0.011% T HA ASN 12 - QG2 THR 10 7.08 +/- 0.09 0.258% * 0.6958% (0.03 0.02 0.02) = 0.002% HA ASP- 54 - QG2 THR 10 7.34 +/- 0.62 0.240% * 0.1380% (0.01 0.02 0.02) = 0.000% HA GLN 49 - QG1 VAL 43 10.15 +/- 0.93 0.036% * 0.7351% (0.03 0.02 0.02) = 0.000% T HA GLN 49 - QG2 THR 10 8.51 +/- 0.10 0.085% * 0.1553% (0.01 0.02 0.02) = 0.000% HA ILE 79 - QG1 VAL 43 12.06 +/- 0.66 0.011% * 1.1263% (0.04 0.02 0.02) = 0.000% HA ASN 12 - QG1 VAL 43 14.86 +/- 0.64 0.003% * 3.2946% (0.13 0.02 0.02) = 0.000% T HA THR 10 - QG1 VAL 43 14.30 +/- 0.49 0.004% * 2.2681% (0.09 0.02 0.02) = 0.000% HA ASP- 54 - QG1 VAL 43 20.45 +/- 0.77 0.000% * 0.6534% (0.02 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1274 (4.84, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1275 (3.12, 1.02, 22.78 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 PHE 16 - QG2 THR 10 8.22 +/- 0.67 73.306% * 4.8282% (0.01 0.02 0.02) = 43.336% HA VAL 73 - QG2 THR 10 10.02 +/- 0.30 23.619% * 12.6097% (0.03 0.02 0.02) = 36.466% HA VAL 73 - QG1 VAL 43 14.58 +/- 0.63 2.569% * 59.7025% (0.12 0.02 0.02) = 18.780% HB2 PHE 16 - QG1 VAL 43 18.93 +/- 0.71 0.507% * 22.8597% (0.05 0.02 0.02) = 1.418% Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (0.90, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1278 (3.86, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1279 (4.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (4.79, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (8.35, 1.02, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.0265, support = 4.0, residual support = 32.6: HN THR 11 - QG2 THR 10 4.30 +/- 0.04 93.643% * 85.0058% (0.03 4.00 32.64) = 99.976% kept HN ASP- 83 - QG1 VAL 43 9.71 +/- 0.45 0.744% * 1.0594% (0.07 0.02 0.02) = 0.010% HN ASN 88 - QG1 VAL 43 13.37 +/- 0.66 0.109% * 1.7466% (0.11 0.02 0.02) = 0.002% HN GLU- 101 - QG1 VAL 43 16.36 +/- 4.19 0.144% * 1.0594% (0.07 0.02 0.02) = 0.002% HN THR 11 - QG1 VAL 43 14.31 +/- 0.52 0.071% * 2.0135% (0.13 0.02 0.02) = 0.002% HN GLN 56 - QG2 THR 10 7.95 +/- 0.43 2.476% * 0.0576% (0.00 0.02 0.02) = 0.002% HN LEU 50 - QG2 THR 10 8.35 +/- 0.15 1.751% * 0.0656% (0.00 0.02 0.02) = 0.001% HN ASP- 83 - QG2 THR 10 10.25 +/- 0.09 0.513% * 0.2237% (0.01 0.02 0.02) = 0.001% HN ASP- 105 - QG1 VAL 43 22.90 +/- 5.77 0.052% * 1.7466% (0.11 0.02 0.02) = 0.001% HN LEU 50 - QG1 VAL 43 11.74 +/- 0.90 0.260% * 0.3107% (0.02 0.02 0.02) = 0.001% HN ASN 88 - QG2 THR 10 13.66 +/- 0.67 0.095% * 0.3689% (0.02 0.02 0.02) = 0.000% HN ASP- 104 - QG1 VAL 43 21.13 +/- 4.87 0.026% * 1.3025% (0.08 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 43 20.60 +/- 0.37 0.008% * 1.5388% (0.10 0.02 0.02) = 0.000% HN VAL 4 - QG1 VAL 43 19.22 +/- 0.37 0.012% * 0.6215% (0.04 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 17.45 +/- 0.15 0.021% * 0.3250% (0.02 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 10 15.56 +/- 0.09 0.042% * 0.1313% (0.01 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 43 18.46 +/- 0.90 0.016% * 0.2725% (0.02 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 21.95 +/- 2.47 0.007% * 0.2237% (0.01 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 25.72 +/- 4.39 0.004% * 0.3689% (0.02 0.02 0.02) = 0.000% HN ASP- 104 - QG2 THR 10 24.58 +/- 3.95 0.005% * 0.2751% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 43 38.80 +/- 7.37 0.001% * 1.0594% (0.07 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 40.94 +/- 5.38 0.000% * 0.2237% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1283 (9.46, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0265, support = 5.76, residual support = 42.6: HN THR 10 - QG2 THR 10 2.23 +/- 0.11 99.977% * 97.7297% (0.03 5.76 42.65) = 100.000% kept HN THR 10 - QG1 VAL 43 12.52 +/- 0.53 0.003% * 1.6055% (0.13 0.02 0.02) = 0.000% HN LYS+ 58 - QG2 THR 10 9.37 +/- 0.25 0.019% * 0.1159% (0.01 0.02 0.02) = 0.000% HN LYS+ 58 - QG1 VAL 43 14.94 +/- 0.89 0.001% * 0.5489% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1284 (7.35, 1.02, 22.78 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 41 - QG1 VAL 43 7.16 +/- 0.69 26.973% * 11.6257% (0.06 0.02 0.02) = 34.212% QE PHE 16 - QG2 THR 10 6.46 +/- 0.82 49.740% * 5.3684% (0.03 0.02 0.02) = 29.133% HN VAL 38 - QG1 VAL 43 8.08 +/- 0.64 12.720% * 19.8173% (0.10 0.02 0.02) = 27.502% HD22 ASN 12 - QG2 THR 10 9.20 +/- 0.58 6.281% * 5.4284% (0.03 0.02 0.02) = 3.720% HD22 ASN 12 - QG1 VAL 43 12.45 +/- 0.74 1.069% * 25.7016% (0.12 0.02 0.02) = 2.998% QE PHE 16 - QG1 VAL 43 14.00 +/- 1.19 0.477% * 25.4176% (0.12 0.02 0.02) = 1.323% HN VAL 38 - QG2 THR 10 11.06 +/- 0.34 2.007% * 4.1856% (0.02 0.02 0.02) = 0.916% HN THR 41 - QG2 THR 10 13.02 +/- 0.42 0.733% * 2.4555% (0.01 0.02 0.02) = 0.196% Peak unassigned. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.08, residual support = 19.4: O HN THR 11 - HA THR 11 2.95 +/- 0.00 98.603% * 97.9488% (0.92 5.08 19.36) = 99.997% kept HN ASP- 83 - HA THR 11 6.08 +/- 0.14 1.287% * 0.2028% (0.49 0.02 0.02) = 0.003% HN ASN 88 - HA THR 11 10.00 +/- 0.90 0.075% * 0.3343% (0.80 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 11.91 +/- 0.32 0.023% * 0.0595% (0.14 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 13.88 +/- 0.62 0.009% * 0.0522% (0.13 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 11 20.94 +/- 3.27 0.001% * 0.2028% (0.49 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 11 26.59 +/- 5.50 0.001% * 0.3343% (0.80 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 24.83 +/- 5.12 0.001% * 0.2493% (0.60 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 25.79 +/- 0.17 0.000% * 0.2945% (0.71 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 23.56 +/- 0.10 0.000% * 0.1189% (0.29 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 45.47 +/- 6.19 0.000% * 0.2028% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 5.19, residual support = 24.6: O HN ASN 12 - HA THR 11 2.40 +/- 0.08 99.984% * 99.1596% (0.89 5.19 24.58) = 100.000% kept HN GLU- 89 - HA THR 11 10.55 +/- 0.77 0.015% * 0.0535% (0.13 0.02 0.02) = 0.000% HN GLU- 60 - HA THR 11 15.76 +/- 0.48 0.001% * 0.3921% (0.92 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 19.92 +/- 0.46 0.000% * 0.3947% (0.92 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.38, support = 3.62, residual support = 12.9: HN ALA 81 - HA THR 11 3.66 +/- 0.17 99.452% * 98.2187% (0.38 3.62 12.87) = 99.997% kept HN VAL 84 - HA THR 11 9.22 +/- 0.30 0.398% * 0.6429% (0.45 0.02 0.02) = 0.003% HN THR 85 - HA THR 11 10.87 +/- 0.36 0.149% * 0.2313% (0.16 0.02 0.02) = 0.000% HN SER 67 - HA THR 11 23.44 +/- 0.48 0.001% * 0.9072% (0.64 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1289 (7.32, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1290 (5.63, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1291 (8.35, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1292 (8.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1293 (8.67, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 5.0, residual support = 151.0: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 99.894% * 98.7710% (0.89 5.00 151.01) = 100.000% kept HB2 PHE 91 - HB3 ASN 12 6.07 +/- 0.97 0.100% * 0.3908% (0.88 0.02 2.51) = 0.000% HD2 ARG+ 47 - HB3 ASN 12 9.21 +/- 0.76 0.005% * 0.3848% (0.86 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ASN 12 21.30 +/- 0.95 0.000% * 0.2895% (0.65 0.02 0.02) = 0.000% T HB2 TYR 107 - HB3 ASN 12 30.76 +/- 6.82 0.000% * 0.1639% (0.37 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.0, residual support = 151.0: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 100.000% * 99.9368% (0.88 5.00 151.01) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 30.76 +/- 6.82 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1296 (0.68, 3.08, 38.31 ppm): 14 chemical-shift based assignments, quality = 0.433, support = 3.75, residual support = 53.2: QG1 VAL 82 - HB2 ASN 12 3.92 +/- 0.57 99.042% * 98.4367% (0.43 3.75 53.22) = 99.998% kept QD1 LEU 57 - HB2 ASN 12 9.83 +/- 1.11 0.509% * 0.1460% (0.12 0.02 0.02) = 0.001% QD1 ILE 48 - HB2 ASN 12 10.82 +/- 0.50 0.254% * 0.2690% (0.22 0.02 0.02) = 0.001% QD1 ILE 79 - HB2 ASN 12 12.24 +/- 0.71 0.138% * 0.1460% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HB2 ASN 12 17.15 +/- 0.64 0.016% * 0.4049% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 ASN 12 16.43 +/- 0.63 0.022% * 0.1665% (0.14 0.02 0.02) = 0.000% QG1 VAL 82 - HB2 TYR 107 25.58 +/- 5.06 0.005% * 0.0830% (0.07 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 ASN 12 23.75 +/- 0.43 0.002% * 0.1460% (0.12 0.02 0.02) = 0.000% QD1 ILE 48 - HB2 TYR 107 27.60 +/- 5.56 0.007% * 0.0425% (0.04 0.02 0.02) = 0.000% QD1 LEU 31 - HB2 TYR 107 31.70 +/- 5.60 0.001% * 0.0640% (0.05 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 TYR 107 31.63 +/- 6.65 0.002% * 0.0231% (0.02 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 30.34 +/- 4.90 0.001% * 0.0231% (0.02 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 TYR 107 33.67 +/- 5.42 0.001% * 0.0263% (0.02 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 TYR 107 37.88 +/- 5.34 0.000% * 0.0231% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1297 (0.68, 2.82, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.436, support = 3.75, residual support = 53.2: QG1 VAL 82 - HB3 ASN 12 2.84 +/- 0.55 99.719% * 98.7183% (0.44 3.75 53.22) = 99.999% kept QD1 LEU 57 - HB3 ASN 12 9.44 +/- 0.97 0.154% * 0.1464% (0.12 0.02 0.02) = 0.000% QD1 ILE 48 - HB3 ASN 12 9.76 +/- 0.56 0.079% * 0.2697% (0.22 0.02 0.02) = 0.000% QD1 ILE 79 - HB3 ASN 12 11.28 +/- 0.83 0.037% * 0.1464% (0.12 0.02 0.02) = 0.000% QD1 LEU 31 - HB3 ASN 12 16.13 +/- 0.47 0.005% * 0.4060% (0.34 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 ASN 12 15.54 +/- 0.68 0.006% * 0.1669% (0.14 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 ASN 12 22.92 +/- 0.37 0.001% * 0.1464% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 4.53, residual support = 151.0: O T HA ASN 12 - HB3 ASN 12 2.54 +/- 0.16 99.885% * 99.2978% (0.89 4.53 151.01) = 100.000% kept HA THR 10 - HB3 ASN 12 8.31 +/- 0.25 0.088% * 0.3354% (0.68 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASN 12 11.41 +/- 0.56 0.013% * 0.1804% (0.37 0.02 0.02) = 0.000% T HA GLN 49 - HB3 ASN 12 11.64 +/- 0.63 0.012% * 0.0769% (0.16 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASN 12 15.99 +/- 0.66 0.002% * 0.1094% (0.22 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.743, support = 4.5, residual support = 151.0: O T HA ASN 12 - HB2 ASN 12 2.49 +/- 0.12 99.936% * 99.3206% (0.74 4.50 151.01) = 100.000% kept HA THR 10 - HB2 ASN 12 8.99 +/- 0.33 0.050% * 0.1981% (0.33 0.02 0.02) = 0.000% T HA GLN 49 - HB2 ASN 12 12.68 +/- 0.67 0.007% * 0.2570% (0.43 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASN 12 12.42 +/- 0.55 0.007% * 0.0714% (0.12 0.02 0.02) = 0.000% T HA ASN 12 - HB2 TYR 107 31.32 +/- 7.30 0.000% * 0.0697% (0.12 0.02 0.02) = 0.000% T HA GLN 49 - HB2 TYR 107 36.61 +/- 7.02 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 32.70 +/- 5.93 0.000% * 0.0313% (0.05 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 36.40 +/- 5.85 0.000% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.12, support = 4.07, residual support = 150.7: O HD22 ASN 12 - HB2 ASN 12 3.19 +/- 0.51 95.002% * 91.1773% (0.12 4.07 151.01) = 99.824% kept HN THR 14 - HB2 ASN 12 5.39 +/- 0.22 4.974% * 3.0539% (0.82 0.02 10.03) = 0.175% HN THR 41 - HB2 ASN 12 14.34 +/- 0.70 0.014% * 2.7632% (0.74 0.02 0.02) = 0.000% HN VAL 38 - HB2 ASN 12 16.03 +/- 0.52 0.007% * 1.7405% (0.47 0.02 0.02) = 0.000% HN THR 14 - HB2 TYR 107 29.83 +/- 7.57 0.001% * 0.4826% (0.13 0.02 0.02) = 0.000% HN THR 41 - HB2 TYR 107 28.92 +/- 5.07 0.000% * 0.4367% (0.12 0.02 0.02) = 0.000% HN VAL 38 - HB2 TYR 107 31.02 +/- 5.42 0.000% * 0.2750% (0.07 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 29.88 +/- 6.50 0.001% * 0.0708% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 4.63, residual support = 151.0: O HD21 ASN 12 - HB2 ASN 12 3.85 +/- 0.29 99.997% * 98.8519% (0.40 4.63 151.01) = 100.000% kept HD21 ASN 12 - HB2 TYR 107 29.17 +/- 6.52 0.003% * 0.0674% (0.06 0.02 0.02) = 0.000% HN TRP 117 - HB2 TYR 107 32.97 +/- 2.25 0.000% * 0.1475% (0.14 0.02 0.02) = 0.000% HN TRP 117 - HB2 ASN 12 59.38 +/- 7.85 0.000% * 0.9331% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 5.98, residual support = 151.0: O HN ASN 12 - HB2 ASN 12 3.41 +/- 0.41 99.988% * 99.2956% (0.86 5.98 151.01) = 100.000% kept HN GLU- 60 - HB2 ASN 12 16.18 +/- 0.82 0.010% * 0.2756% (0.71 0.02 0.02) = 0.000% HN LEU 68 - HB2 ASN 12 23.90 +/- 0.69 0.001% * 0.2874% (0.74 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 30.40 +/- 6.47 0.001% * 0.0525% (0.14 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 39.35 +/- 8.78 0.000% * 0.0435% (0.11 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 41.87 +/- 8.32 0.000% * 0.0454% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 4.63, residual support = 151.0: O HD21 ASN 12 - HB3 ASN 12 3.42 +/- 0.48 100.000% * 99.0649% (0.40 4.63 151.01) = 100.000% kept HN TRP 117 - HB3 ASN 12 59.45 +/- 7.35 0.000% * 0.9351% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.98, residual support = 151.0: O HN ASN 12 - HB3 ASN 12 2.65 +/- 0.37 99.996% * 99.3635% (0.89 5.98 151.01) = 100.000% kept HN GLU- 60 - HB3 ASN 12 15.36 +/- 0.62 0.004% * 0.3151% (0.85 0.02 0.02) = 0.000% HN LEU 68 - HB3 ASN 12 22.70 +/- 0.75 0.000% * 0.3214% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 4.07, residual support = 151.0: O HD22 ASN 12 - HB3 ASN 12 2.48 +/- 0.53 98.156% * 94.9907% (0.22 4.07 151.01) = 99.972% kept HN THR 14 - HB3 ASN 12 5.51 +/- 0.18 1.768% * 1.4295% (0.68 0.02 10.03) = 0.027% QE PHE 16 - HB3 ASN 12 9.85 +/- 1.44 0.066% * 0.4164% (0.20 0.02 0.02) = 0.000% HN THR 41 - HB3 ASN 12 13.31 +/- 0.79 0.007% * 1.8051% (0.86 0.02 0.02) = 0.000% HN VAL 38 - HB3 ASN 12 14.88 +/- 0.75 0.003% * 1.3582% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1306 (4.18, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1307 (3.85, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1308 (0.88, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1309 (1.11, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1311 (7.31, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1312 (8.41, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.03, residual support = 11.7: O HN ALA 13 - HA ALA 13 2.89 +/- 0.04 99.995% * 98.1732% (0.72 3.03 11.73) = 100.000% kept HN SER 95 - HA ALA 13 17.29 +/- 1.86 0.003% * 0.6728% (0.74 0.02 0.02) = 0.000% HN GLU- 98 - HA ALA 13 18.75 +/- 2.60 0.002% * 0.5328% (0.59 0.02 0.02) = 0.000% HN ARG+ 110 - HA ALA 13 37.27 +/- 8.65 0.000% * 0.6211% (0.69 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 3.64, residual support = 22.1: O HN THR 14 - HA ALA 13 3.18 +/- 0.38 98.883% * 99.5843% (0.77 3.64 22.07) = 99.998% kept HE1 HIS 80 - HA ALA 13 6.84 +/- 0.27 1.104% * 0.2079% (0.29 0.02 2.41) = 0.002% HN THR 41 - HA ALA 13 15.00 +/- 0.97 0.013% * 0.2079% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1315 (7.31, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 3.43, residual support = 14.8: O HN THR 14 - HA THR 14 2.94 +/- 0.01 99.600% * 99.5585% (0.76 3.43 14.78) = 99.999% kept HE1 HIS 80 - HA THR 14 7.44 +/- 0.33 0.392% * 0.2207% (0.29 0.02 0.02) = 0.001% HN THR 41 - HA THR 14 14.41 +/- 0.78 0.008% * 0.2207% (0.29 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1316 (7.70, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.38, support = 0.0159, residual support = 0.0159: HN THR 42 - HA THR 14 16.07 +/- 0.71 76.137% * 31.3371% (0.48 0.02 0.02) = 79.630% kept HN VAL 73 - HA THR 14 24.08 +/- 0.75 6.844% * 54.8610% (0.84 0.02 0.02) = 12.531% HN LYS+ 33 - HA THR 14 20.65 +/- 0.62 17.019% * 13.8019% (0.21 0.02 0.02) = 7.840% Distance limit 5.13 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 1317 (8.43, 4.50, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.443, support = 3.43, residual support = 13.3: O HN ASP- 15 - HA THR 14 2.31 +/- 0.07 98.921% * 97.9385% (0.44 3.43 13.34) = 99.991% kept HN ALA 13 - HA THR 14 4.92 +/- 0.17 1.079% * 0.8285% (0.64 0.02 22.07) = 0.009% HN SER 95 - HA THR 14 20.49 +/- 1.59 0.000% * 0.7873% (0.61 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 14 27.06 +/- 0.63 0.000% * 0.4457% (0.35 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1318 (7.31, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1319 (7.62, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1320 (8.43, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1321 (7.32, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1322 (8.44, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1323 (4.65, 2.48, 41.22 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HA ASP- 15 - HB3 ASP- 90 10.71 +/- 1.13 50.476% * 17.6384% (0.62 0.02 0.02) = 47.141% T HA ARG+ 47 - HB3 ASP- 90 11.20 +/- 0.82 38.790% * 21.2582% (0.75 0.02 0.02) = 43.661% HA PRO 17 - HB3 ASP- 90 15.15 +/- 1.04 6.056% * 20.3341% (0.71 0.02 0.02) = 6.520% HA LEU 61 - HB3 ASP- 90 18.52 +/- 0.88 1.852% * 17.6384% (0.62 0.02 0.02) = 1.730% HA THR 42 - HB3 ASP- 90 17.37 +/- 0.75 2.631% * 5.4926% (0.19 0.02 0.02) = 0.765% HA SER 67 - HB3 ASP- 90 26.78 +/- 0.76 0.196% * 17.6384% (0.62 0.02 0.02) = 0.183% Peak unassigned. Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.21, residual support = 6.64: O QB ASP- 15 - HA ASP- 15 2.49 +/- 0.08 99.954% * 96.9918% (0.92 2.21 6.64) = 100.000% kept T HB3 ASP- 90 - HA ASP- 15 10.71 +/- 1.13 0.019% * 0.6141% (0.65 0.02 0.02) = 0.000% T HB3 ASP- 90 - HA ARG+ 47 11.20 +/- 0.82 0.014% * 0.2744% (0.29 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 15 16.35 +/- 1.37 0.001% * 0.7467% (0.79 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ARG+ 47 12.01 +/- 0.52 0.008% * 0.1111% (0.12 0.02 0.02) = 0.000% QB ASP- 15 - HA ARG+ 47 16.77 +/- 0.86 0.001% * 0.3916% (0.41 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 19.55 +/- 0.30 0.000% * 0.3337% (0.35 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ARG+ 47 15.78 +/- 0.52 0.002% * 0.0889% (0.09 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 25.64 +/- 1.51 0.000% * 0.2486% (0.26 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 24.82 +/- 1.32 0.000% * 0.1990% (0.21 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1325 (7.62, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.757, support = 0.185, residual support = 1.79: HD21 ASN 88 - HB3 ASP- 90 3.90 +/- 0.47 99.810% * 83.9122% (0.76 0.18 1.79) = 99.982% kept HN PHE 16 - HB3 ASP- 90 12.04 +/- 0.96 0.176% * 8.5455% (0.71 0.02 0.02) = 0.018% HN TYR 77 - HB3 ASP- 90 21.39 +/- 0.60 0.004% * 3.8057% (0.32 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 ASP- 90 19.66 +/- 1.03 0.008% * 1.4283% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - HB3 ASP- 90 25.58 +/- 0.70 0.002% * 2.3083% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1326 (8.44, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.0776, support = 1.52, residual support = 9.28: HN GLU- 89 - HB3 ASP- 90 5.00 +/- 0.72 42.813% * 60.9713% (0.14 2.65 16.18) = 57.365% kept HN ALA 13 - HB3 ASP- 90 4.91 +/- 1.04 56.793% * 34.1481% (0.44 0.46 0.18) = 42.619% HN ASP- 15 - HB3 ASP- 90 10.93 +/- 1.00 0.324% * 1.9066% (0.56 0.02 0.02) = 0.014% HN SER 95 - HB3 ASP- 90 13.87 +/- 0.66 0.069% * 1.3814% (0.41 0.02 0.02) = 0.002% HN LYS+ 69 - HB3 ASP- 90 26.77 +/- 0.75 0.001% * 1.5925% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.08 A, kept. Peak 1327 (7.28, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.772, support = 2.65, residual support = 14.4: QE PHE 91 - HB3 ASP- 90 4.49 +/- 0.08 90.469% * 97.9710% (0.77 2.65 14.44) = 99.943% kept HE1 HIS 80 - HB3 ASP- 90 6.73 +/- 0.63 9.126% * 0.5369% (0.56 0.02 0.02) = 0.055% QD PHE 16 - HB3 ASP- 90 12.23 +/- 1.05 0.252% * 0.6631% (0.69 0.02 0.02) = 0.002% HN MET 46 - HB3 ASP- 90 13.31 +/- 0.70 0.142% * 0.1295% (0.14 0.02 0.02) = 0.000% HN ASP- 63 - HB3 ASP- 90 20.32 +/- 0.85 0.011% * 0.6995% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 152.7: T HD3 PRO 17 - HB2 PHE 16 3.62 +/- 0.32 99.993% * 99.3591% (0.93 6.06 152.74) = 100.000% kept HA LYS+ 32 - HB2 PHE 16 18.77 +/- 0.83 0.006% * 0.1825% (0.52 0.02 0.02) = 0.000% HA ALA 24 - HB2 PHE 16 23.71 +/- 0.84 0.001% * 0.3400% (0.96 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 27.94 +/- 0.87 0.000% * 0.1183% (0.34 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 152.7: T HD2 PRO 17 - HB2 PHE 16 3.24 +/- 0.97 99.876% * 98.4445% (0.93 6.06 152.74) = 100.000% kept HA VAL 39 - HB2 PHE 16 12.41 +/- 0.96 0.090% * 0.1673% (0.48 0.02 0.02) = 0.000% HB THR 41 - HB2 PHE 16 16.26 +/- 1.60 0.017% * 0.1946% (0.56 0.02 0.02) = 0.000% QB SER 103 - HB2 PHE 16 23.49 +/- 6.15 0.008% * 0.3083% (0.88 0.02 0.02) = 0.000% QB SER 95 - HB2 PHE 16 24.45 +/- 2.23 0.002% * 0.1946% (0.56 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 21.26 +/- 1.05 0.003% * 0.0602% (0.17 0.02 0.02) = 0.000% HA1 GLY 64 - HB2 PHE 16 27.13 +/- 0.85 0.001% * 0.2496% (0.71 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 24.28 +/- 0.81 0.001% * 0.0602% (0.17 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 28.77 +/- 1.02 0.001% * 0.0857% (0.25 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 34.72 +/- 7.82 0.000% * 0.1061% (0.30 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 44.14 +/- 7.39 0.000% * 0.1290% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 6.38, residual support = 152.7: T HD3 PRO 17 - HB3 PHE 16 3.54 +/- 0.71 99.990% * 99.3259% (0.73 6.38 152.74) = 100.000% kept HA LYS+ 32 - HB3 PHE 16 18.79 +/- 0.58 0.007% * 0.1325% (0.31 0.02 0.02) = 0.000% HA ALA 24 - HB3 PHE 16 23.87 +/- 0.60 0.002% * 0.3371% (0.79 0.02 0.02) = 0.000% HA2 GLY 25 - HB3 PHE 16 28.10 +/- 0.54 0.001% * 0.2044% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 6.38, residual support = 152.7: T HD2 PRO 17 - HB3 PHE 16 3.72 +/- 0.22 99.863% * 98.5234% (0.86 6.38 152.74) = 100.000% kept HA VAL 39 - HB3 PHE 16 12.36 +/- 0.97 0.100% * 0.1588% (0.44 0.02 0.02) = 0.000% HB THR 41 - HB3 PHE 16 16.10 +/- 1.73 0.022% * 0.1847% (0.51 0.02 0.02) = 0.000% QB SER 103 - HB3 PHE 16 23.26 +/- 6.20 0.006% * 0.2926% (0.81 0.02 0.02) = 0.000% QB SER 95 - HB3 PHE 16 24.21 +/- 2.49 0.002% * 0.1847% (0.51 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 21.09 +/- 1.22 0.004% * 0.0571% (0.16 0.02 0.02) = 0.000% HA1 GLY 64 - HB3 PHE 16 27.15 +/- 0.53 0.001% * 0.2369% (0.66 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 24.37 +/- 0.56 0.001% * 0.0571% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 PHE 16 34.60 +/- 8.02 0.001% * 0.1007% (0.28 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 28.88 +/- 1.09 0.001% * 0.0814% (0.23 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 44.07 +/- 7.63 0.000% * 0.1225% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 7.98, residual support = 152.7: O T HD3 PRO 17 - HA PHE 16 2.21 +/- 0.26 100.000% * 99.4603% (0.64 7.98 152.74) = 100.000% kept HA LYS+ 32 - HA PHE 16 19.30 +/- 0.39 0.000% * 0.1061% (0.27 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 23.57 +/- 0.41 0.000% * 0.2699% (0.69 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 28.07 +/- 0.34 0.000% * 0.1637% (0.42 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 7.98, residual support = 152.7: O T HD2 PRO 17 - HA PHE 16 2.32 +/- 0.36 99.995% * 98.8158% (0.75 7.98 152.74) = 100.000% kept HA VAL 39 - HA PHE 16 13.75 +/- 0.61 0.003% * 0.1274% (0.39 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 17.44 +/- 1.56 0.001% * 0.1481% (0.45 0.02 0.02) = 0.000% QB SER 103 - HA PHE 16 24.65 +/- 6.02 0.000% * 0.2347% (0.71 0.02 0.02) = 0.000% QB SER 95 - HA PHE 16 24.86 +/- 2.07 0.000% * 0.1481% (0.45 0.02 0.02) = 0.000% HA1 GLY 64 - HA PHE 16 27.36 +/- 0.47 0.000% * 0.1900% (0.58 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 22.08 +/- 0.83 0.000% * 0.0458% (0.14 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 24.06 +/- 0.54 0.000% * 0.0458% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 35.79 +/- 7.99 0.000% * 0.0808% (0.25 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 28.67 +/- 0.94 0.000% * 0.0652% (0.20 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 45.03 +/- 7.67 0.000% * 0.0982% (0.30 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.36, residual support = 137.6: O HN PHE 16 - HB2 PHE 16 3.37 +/- 0.34 99.978% * 99.3404% (0.88 6.36 137.56) = 100.000% kept HD21 ASN 88 - HB2 PHE 16 15.33 +/- 0.80 0.013% * 0.3454% (0.97 0.02 0.02) = 0.000% HN TYR 77 - HB2 PHE 16 17.90 +/- 0.83 0.006% * 0.1562% (0.44 0.02 0.02) = 0.000% HN ASP- 75 - HB2 PHE 16 22.22 +/- 0.82 0.002% * 0.0969% (0.27 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 21.62 +/- 1.44 0.002% * 0.0610% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.29, residual support = 137.6: O QD PHE 16 - HB2 PHE 16 2.35 +/- 0.10 99.988% * 99.1736% (0.88 6.29 137.56) = 100.000% kept HE1 HIS 80 - HB2 PHE 16 11.05 +/- 0.64 0.010% * 0.0782% (0.22 0.02 0.02) = 0.000% QE PHE 91 - HB2 PHE 16 15.00 +/- 0.73 0.002% * 0.2273% (0.64 0.02 0.02) = 0.000% HN MET 46 - HB2 PHE 16 20.28 +/- 0.77 0.000% * 0.2273% (0.64 0.02 0.02) = 0.000% HN ASP- 63 - HB2 PHE 16 25.71 +/- 0.76 0.000% * 0.2935% (0.82 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 7.06, residual support = 137.6: O HN PHE 16 - HB3 PHE 16 3.23 +/- 0.49 99.981% * 99.4056% (0.81 7.06 137.56) = 100.000% kept HD21 ASN 88 - HB3 PHE 16 15.08 +/- 1.19 0.011% * 0.3113% (0.90 0.02 0.02) = 0.000% HN TYR 77 - HB3 PHE 16 18.05 +/- 0.72 0.005% * 0.1408% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 22.38 +/- 0.78 0.001% * 0.0873% (0.25 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 21.61 +/- 1.47 0.002% * 0.0550% (0.16 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 3.68, residual support = 137.6: QE PHE 16 - HB3 PHE 16 4.49 +/- 0.03 99.751% * 99.0573% (0.79 3.68 137.56) = 99.999% kept HD22 ASN 12 - HB3 PHE 16 13.34 +/- 1.22 0.176% * 0.5189% (0.76 0.02 0.02) = 0.001% HN VAL 38 - HB3 PHE 16 15.15 +/- 0.81 0.072% * 0.2119% (0.31 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 PHE 16 29.44 +/- 0.57 0.001% * 0.2119% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 6.87, residual support = 137.6: O QD PHE 16 - HB3 PHE 16 2.52 +/- 0.12 99.978% * 99.2041% (0.91 6.87 137.56) = 100.000% kept HE1 HIS 80 - HB3 PHE 16 10.88 +/- 0.86 0.019% * 0.1409% (0.44 0.02 0.02) = 0.000% QE PHE 91 - HB3 PHE 16 14.81 +/- 0.94 0.003% * 0.2673% (0.84 0.02 0.02) = 0.000% HN MET 46 - HB3 PHE 16 20.16 +/- 0.94 0.000% * 0.0988% (0.31 0.02 0.02) = 0.000% HN ASP- 63 - HB3 PHE 16 25.69 +/- 0.73 0.000% * 0.2889% (0.91 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.417, support = 0.0189, residual support = 0.0189: HN LEU 7 - HB3 PHE 16 15.82 +/- 0.65 94.701% * 48.0565% (0.44 0.02 0.02) = 94.297% kept HN SER 27 - HB3 PHE 16 25.64 +/- 0.53 5.299% * 51.9435% (0.48 0.02 0.02) = 5.703% Distance limit 5.50 A violated in 20 structures by 10.32 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.58, residual support = 137.6: O HN PHE 16 - HA PHE 16 2.93 +/- 0.02 99.991% * 99.4462% (0.71 7.58 137.56) = 100.000% kept HD21 ASN 88 - HA PHE 16 15.37 +/- 0.54 0.005% * 0.2900% (0.79 0.02 0.02) = 0.000% HN TYR 77 - HA PHE 16 17.03 +/- 0.64 0.003% * 0.1312% (0.36 0.02 0.02) = 0.000% HE21 GLN 56 - HA PHE 16 19.78 +/- 1.39 0.001% * 0.0512% (0.14 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 21.40 +/- 0.62 0.001% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.06, residual support = 88.4: O T HD3 PRO 17 - HG2 PRO 17 2.64 +/- 0.30 99.999% * 99.2901% (0.80 6.06 88.45) = 100.000% kept HA ALA 24 - HG2 PRO 17 21.63 +/- 0.73 0.000% * 0.3550% (0.87 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 PRO 17 19.65 +/- 0.41 0.001% * 0.1396% (0.34 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 26.17 +/- 0.59 0.000% * 0.2153% (0.53 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 5.24, residual support = 88.4: O T HA PRO 17 - HG2 PRO 17 3.97 +/- 0.00 99.041% * 97.6953% (0.38 5.24 88.45) = 99.995% kept HA ASP- 15 - HG2 PRO 17 8.62 +/- 0.15 0.956% * 0.5231% (0.53 0.02 0.02) = 0.005% HA THR 42 - HG2 PRO 17 22.82 +/- 0.66 0.003% * 0.9855% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG2 PRO 17 65.34 +/- 8.52 0.000% * 0.7961% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.65, residual support = 152.7: HA PHE 16 - HG2 PRO 17 4.54 +/- 0.06 100.000% *100.0000% (0.99 5.65 152.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 88.4: O HA PRO 17 - HG3 PRO 17 3.88 +/- 0.00 98.509% * 97.4308% (0.38 4.68 88.45) = 99.991% kept HA ASP- 15 - HG3 PRO 17 7.84 +/- 0.27 1.489% * 0.5831% (0.53 0.02 0.02) = 0.009% HA THR 42 - HG3 PRO 17 23.49 +/- 0.65 0.002% * 1.0986% (0.99 0.02 0.02) = 0.000% HA TRP 117 - HG3 PRO 17 65.57 +/- 8.60 0.000% * 0.8875% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.65, residual support = 152.7: HA PHE 16 - HG3 PRO 17 4.22 +/- 0.03 100.000% *100.0000% (0.99 5.65 152.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 0.0179, residual support = 0.0179: QG1 VAL 38 - HG2 PRO 17 11.81 +/- 0.77 83.312% * 24.9396% (1.00 0.02 0.02) = 89.648% kept QG1 VAL 43 - HG2 PRO 17 20.53 +/- 0.34 3.141% * 24.1219% (0.96 0.02 0.02) = 3.269% QG2 THR 41 - HG2 PRO 17 17.32 +/- 0.88 9.073% * 7.7147% (0.31 0.02 0.02) = 3.020% QG2 THR 62 - HG2 PRO 17 21.18 +/- 0.65 2.739% * 19.1019% (0.76 0.02 0.02) = 2.258% QG2 THR 106 - HG2 PRO 17 28.17 +/- 6.98 1.735% * 24.1219% (0.96 0.02 0.02) = 1.805% Distance limit 5.50 A violated in 20 structures by 6.31 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.775, support = 0.0195, residual support = 0.0195: QG2 THR 10 - HG2 PRO 17 7.82 +/- 0.78 97.194% * 9.8675% (0.79 0.02 0.02) = 97.479% kept T HG3 LYS+ 34 - HG2 PRO 17 18.97 +/- 0.46 0.541% * 12.3058% (0.99 0.02 0.02) = 0.677% QD LYS+ 58 - HG2 PRO 17 19.11 +/- 1.18 0.466% * 12.1698% (0.98 0.02 0.02) = 0.577% HB2 LEU 57 - HG2 PRO 17 21.09 +/- 1.66 0.275% * 10.7697% (0.87 0.02 0.02) = 0.301% HG2 ARG+ 47 - HG2 PRO 17 21.51 +/- 0.66 0.239% * 11.9819% (0.96 0.02 0.02) = 0.291% HB3 GLN 49 - HG2 PRO 17 19.26 +/- 1.01 0.445% * 5.5663% (0.45 0.02 0.02) = 0.252% HB3 LYS+ 58 - HG2 PRO 17 21.63 +/- 1.22 0.222% * 9.3718% (0.75 0.02 0.02) = 0.211% HB3 LEU 37 - HG2 PRO 17 20.26 +/- 0.76 0.384% * 2.4570% (0.20 0.02 0.02) = 0.096% QD LYS+ 69 - HG2 PRO 17 24.66 +/- 0.77 0.104% * 7.0292% (0.57 0.02 0.02) = 0.075% QD LYS+ 66 - HG2 PRO 17 28.49 +/- 0.74 0.045% * 5.1042% (0.41 0.02 0.02) = 0.023% HB3 LYS+ 69 - HG2 PRO 17 25.66 +/- 1.03 0.081% * 1.9157% (0.15 0.02 0.02) = 0.016% QB ARG+ 115 - HG2 PRO 17 52.86 +/- 7.39 0.002% * 11.4611% (0.92 0.02 0.02) = 0.002% Distance limit 5.36 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 0.0174, residual support = 0.0174: QG1 VAL 38 - HG3 PRO 17 12.79 +/- 0.72 87.652% * 23.3809% (0.80 0.02 0.02) = 86.819% kept QG2 THR 62 - HG3 PRO 17 21.13 +/- 0.79 4.753% * 28.9408% (0.99 0.02 0.02) = 5.827% QG1 VAL 43 - HG3 PRO 17 20.93 +/- 0.46 4.787% * 20.0571% (0.69 0.02 0.02) = 4.068% QG2 THR 106 - HG3 PRO 17 28.49 +/- 7.16 2.809% * 27.6212% (0.95 0.02 0.02) = 3.286% Distance limit 5.50 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.169, support = 0.0196, residual support = 0.0196: QG2 THR 10 - HA PRO 17 4.60 +/- 0.66 99.470% * 4.2578% (0.17 0.02 0.02) = 97.836% kept HG LEU 35 - HA PRO 17 13.04 +/- 0.68 0.224% * 20.9020% (0.85 0.02 0.02) = 1.080% HB2 LEU 35 - HA PRO 17 14.53 +/- 0.52 0.116% * 20.9020% (0.85 0.02 0.02) = 0.559% HB3 MET 46 - HA PRO 17 16.98 +/- 0.58 0.045% * 22.5926% (0.92 0.02 0.02) = 0.235% HB2 LEU 50 - HA PRO 17 15.12 +/- 0.92 0.089% * 9.3088% (0.38 0.02 0.02) = 0.191% HG2 LYS+ 32 - HA PRO 17 20.13 +/- 0.54 0.017% * 11.9129% (0.48 0.02 0.02) = 0.046% HB3 LYS+ 58 - HA PRO 17 18.25 +/- 0.77 0.029% * 6.6301% (0.27 0.02 0.02) = 0.044% QB GLU- 3 - HA PRO 17 21.73 +/- 0.34 0.011% * 3.4937% (0.14 0.02 0.02) = 0.009% Distance limit 4.76 A violated in 10 structures by 0.16 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.798, support = 5.24, residual support = 88.4: O T HG2 PRO 17 - HA PRO 17 3.97 +/- 0.00 94.282% * 97.7293% (0.80 5.24 88.45) = 99.982% kept HB ILE 9 - HA PRO 17 6.60 +/- 0.21 4.598% * 0.2784% (0.60 0.02 0.02) = 0.014% HB2 GLU- 19 - HA PRO 17 8.46 +/- 0.30 1.037% * 0.3859% (0.83 0.02 0.02) = 0.004% HG3 MET 46 - HA PRO 17 15.69 +/- 0.53 0.025% * 0.1769% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA PRO 17 16.39 +/- 0.42 0.019% * 0.2095% (0.45 0.02 0.02) = 0.000% HB3 MET 26 - HA PRO 17 19.45 +/- 0.58 0.007% * 0.4153% (0.89 0.02 0.02) = 0.000% QG MET 102 - HA PRO 17 24.05 +/- 4.75 0.004% * 0.3289% (0.70 0.02 0.02) = 0.000% HB3 GLU- 36 - HA PRO 17 17.66 +/- 0.61 0.013% * 0.0958% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA PRO 17 20.63 +/- 0.51 0.005% * 0.1769% (0.38 0.02 0.02) = 0.000% HG3 GLU- 60 - HA PRO 17 20.14 +/- 0.79 0.006% * 0.1073% (0.23 0.02 0.02) = 0.000% HG3 PRO 23 - HA PRO 17 20.87 +/- 0.38 0.005% * 0.0958% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.405, support = 6.38, residual support = 152.7: T HB3 PHE 16 - HD2 PRO 17 3.72 +/- 0.22 99.979% * 96.4863% (0.40 6.38 152.74) = 100.000% kept HB2 ASP- 54 - HD2 PRO 17 17.13 +/- 1.49 0.014% * 0.7287% (0.98 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 PRO 17 22.85 +/- 1.29 0.002% * 0.5887% (0.79 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 PRO 17 24.85 +/- 0.82 0.001% * 0.7336% (0.98 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 PRO 17 24.86 +/- 0.51 0.001% * 0.3868% (0.52 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 PRO 17 26.17 +/- 4.42 0.002% * 0.3023% (0.40 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 PRO 17 27.73 +/- 0.74 0.001% * 0.3868% (0.52 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 PRO 17 29.27 +/- 0.73 0.000% * 0.3868% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 152.7: T HB2 PHE 16 - HD2 PRO 17 3.24 +/- 0.97 99.995% * 99.7607% (0.82 6.06 152.74) = 100.000% kept HA VAL 73 - HD2 PRO 17 20.39 +/- 0.78 0.005% * 0.2393% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.38, residual support = 152.7: T HB3 PHE 16 - HD3 PRO 17 3.54 +/- 0.71 99.978% * 97.7879% (0.63 6.38 152.74) = 100.000% kept HB2 ASP- 54 - HD3 PRO 17 17.00 +/- 1.19 0.015% * 0.3595% (0.74 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD3 PRO 17 22.81 +/- 1.22 0.002% * 0.3999% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD3 PRO 17 24.99 +/- 0.70 0.001% * 0.3477% (0.71 0.02 0.02) = 0.000% HB2 ASP- 30 - HD3 PRO 17 24.96 +/- 0.45 0.001% * 0.3477% (0.71 0.02 0.02) = 0.000% HB2 ASP- 63 - HD3 PRO 17 27.77 +/- 0.72 0.001% * 0.3477% (0.71 0.02 0.02) = 0.000% HB2 ASP- 70 - HD3 PRO 17 29.31 +/- 0.70 0.000% * 0.3477% (0.71 0.02 0.02) = 0.000% HB3 TYR 100 - HD3 PRO 17 26.31 +/- 4.47 0.002% * 0.0618% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 152.7: T HB2 PHE 16 - HD3 PRO 17 3.62 +/- 0.32 99.996% * 99.9175% (0.82 6.06 152.74) = 100.000% kept HA VAL 73 - HD3 PRO 17 20.40 +/- 0.71 0.004% * 0.0825% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 7.98, residual support = 152.7: O T HA PHE 16 - HD3 PRO 17 2.21 +/- 0.26 100.000% *100.0000% (0.82 7.98 152.74) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 7.98, residual support = 152.7: O T HA PHE 16 - HD2 PRO 17 2.32 +/- 0.36 100.000% *100.0000% (0.98 7.98 152.74) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.752, support = 6.71, residual support = 88.4: O HA PRO 17 - HD2 PRO 17 3.89 +/- 0.09 94.721% * 98.8640% (0.75 6.71 88.45) = 99.981% kept HA ASP- 15 - HD2 PRO 17 6.43 +/- 0.63 5.269% * 0.3458% (0.88 0.02 0.02) = 0.019% HA THR 42 - HD2 PRO 17 22.05 +/- 0.96 0.003% * 0.3344% (0.85 0.02 0.02) = 0.000% HA ARG+ 47 - HD2 PRO 17 20.27 +/- 0.51 0.005% * 0.1447% (0.37 0.02 0.02) = 0.000% HA LEU 61 - HD2 PRO 17 24.10 +/- 0.75 0.002% * 0.0763% (0.19 0.02 0.02) = 0.000% T HA SER 67 - HD2 PRO 17 26.96 +/- 0.60 0.001% * 0.0763% (0.19 0.02 0.02) = 0.000% HA TRP 117 - HD2 PRO 17 63.92 +/- 8.43 0.000% * 0.1585% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.628, support = 6.71, residual support = 88.4: O HA PRO 17 - HD3 PRO 17 3.87 +/- 0.09 95.303% * 98.8640% (0.63 6.71 88.45) = 99.983% kept HA ASP- 15 - HD3 PRO 17 6.45 +/- 0.43 4.687% * 0.3458% (0.74 0.02 0.02) = 0.017% HA THR 42 - HD3 PRO 17 22.23 +/- 0.59 0.003% * 0.3344% (0.71 0.02 0.02) = 0.000% HA ARG+ 47 - HD3 PRO 17 20.36 +/- 0.44 0.005% * 0.1447% (0.31 0.02 0.02) = 0.000% HA LEU 61 - HD3 PRO 17 24.15 +/- 0.64 0.002% * 0.0763% (0.16 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 27.02 +/- 0.65 0.001% * 0.0763% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 63.95 +/- 8.55 0.000% * 0.1585% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 3.15, residual support = 9.58: O HN MET 18 - HA PRO 17 2.21 +/- 0.05 99.999% * 99.2934% (0.90 3.15 9.58) = 100.000% kept HN TYR 5 - HA PRO 17 17.40 +/- 0.39 0.000% * 0.6197% (0.89 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 20.54 +/- 0.69 0.000% * 0.0869% (0.12 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.55, residual support = 9.58: HN MET 18 - HG2 PRO 17 5.24 +/- 0.15 99.957% * 99.5558% (0.96 3.55 9.58) = 100.000% kept HN TYR 5 - HG2 PRO 17 19.06 +/- 0.67 0.043% * 0.4442% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.63, residual support = 152.7: QD PHE 16 - HD3 PRO 17 4.26 +/- 0.50 99.600% * 99.3197% (0.79 7.63 152.74) = 100.000% kept HE1 HIS 80 - HD3 PRO 17 11.60 +/- 0.66 0.345% * 0.0833% (0.25 0.02 0.02) = 0.000% QE PHE 91 - HD3 PRO 17 15.98 +/- 0.72 0.047% * 0.2061% (0.63 0.02 0.02) = 0.000% HN MET 46 - HD3 PRO 17 22.02 +/- 0.29 0.006% * 0.1419% (0.43 0.02 0.02) = 0.000% HN ASP- 63 - HD3 PRO 17 26.04 +/- 0.52 0.002% * 0.2490% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 6.38, residual support = 152.7: HN PHE 16 - HD3 PRO 17 4.84 +/- 0.17 99.830% * 98.7691% (0.53 6.38 152.74) = 99.999% kept HN TYR 77 - HD3 PRO 17 16.26 +/- 0.80 0.076% * 0.3473% (0.60 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 PRO 17 17.15 +/- 0.53 0.051% * 0.4524% (0.78 0.02 0.02) = 0.000% HN ASP- 75 - HD3 PRO 17 20.47 +/- 0.76 0.019% * 0.2516% (0.43 0.02 0.02) = 0.000% HE21 GLN 56 - HD3 PRO 17 19.69 +/- 1.32 0.025% * 0.1795% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 7.63, residual support = 152.7: QD PHE 16 - HD2 PRO 17 4.07 +/- 0.43 99.677% * 98.8729% (0.56 7.63 152.74) = 99.999% kept HE1 HIS 80 - HD2 PRO 17 11.59 +/- 0.73 0.284% * 0.4487% (0.96 0.02 0.02) = 0.001% QE PHE 91 - HD2 PRO 17 15.95 +/- 0.77 0.037% * 0.3823% (0.82 0.02 0.02) = 0.000% HN ASP- 63 - HD2 PRO 17 25.97 +/- 0.58 0.002% * 0.2961% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 6.38, residual support = 152.7: HN PHE 16 - HD2 PRO 17 4.80 +/- 0.22 99.874% * 99.6217% (0.98 6.38 152.74) = 100.000% kept HD21 ASN 88 - HD2 PRO 17 17.08 +/- 0.55 0.051% * 0.2607% (0.82 0.02 0.02) = 0.000% HN TYR 77 - HD2 PRO 17 16.29 +/- 0.86 0.070% * 0.0695% (0.22 0.02 0.02) = 0.000% HN GLY 72 - HD2 PRO 17 25.22 +/- 0.72 0.005% * 0.0482% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 2.97, residual support = 45.2: HG2 GLU- 19 - HA MET 18 3.91 +/- 0.06 87.031% * 97.5451% (0.71 2.97 45.24) = 99.980% kept HB VAL 84 - HA ARG+ 47 6.16 +/- 1.04 10.228% * 0.1301% (0.14 0.02 34.98) = 0.016% HB2 GLN 49 - HA ARG+ 47 7.03 +/- 0.32 2.633% * 0.1193% (0.13 0.02 0.02) = 0.004% HB3 TYR 22 - HA MET 18 13.35 +/- 0.60 0.058% * 0.6810% (0.73 0.02 0.02) = 0.000% HB2 GLN 49 - HA MET 18 15.28 +/- 0.35 0.025% * 0.6026% (0.65 0.02 0.02) = 0.000% HB VAL 84 - HA MET 18 19.97 +/- 0.47 0.005% * 0.6572% (0.71 0.02 0.02) = 0.000% HB3 TYR 22 - HA ARG+ 47 16.47 +/- 0.31 0.016% * 0.1348% (0.14 0.02 0.02) = 0.000% HG2 GLU- 19 - HA ARG+ 47 19.78 +/- 0.29 0.005% * 0.1301% (0.14 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.706, support = 3.31, residual support = 34.1: O T QB MET 18 - HA MET 18 2.51 +/- 0.04 94.429% * 93.8131% (0.71 3.31 34.13) = 99.990% kept HB ILE 9 - HA MET 18 4.81 +/- 0.13 1.941% * 0.2685% (0.33 0.02 30.06) = 0.006% HG3 GLU- 60 - HA ARG+ 47 5.47 +/- 0.51 1.068% * 0.1028% (0.13 0.02 0.02) = 0.001% HB2 GLU- 19 - HA MET 18 5.66 +/- 0.02 0.714% * 0.1333% (0.17 0.02 45.24) = 0.001% HG3 GLN 49 - HA ARG+ 47 5.30 +/- 0.63 1.255% * 0.0671% (0.08 0.02 0.02) = 0.001% HG3 MET 46 - HA ARG+ 47 6.02 +/- 0.34 0.527% * 0.0814% (0.10 0.02 86.41) = 0.000% HB ILE 79 - HA MET 18 10.91 +/- 0.46 0.014% * 0.5975% (0.74 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 11.05 +/- 0.22 0.013% * 0.1182% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA MET 18 13.53 +/- 0.33 0.004% * 0.3632% (0.45 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 18 14.94 +/- 0.41 0.002% * 0.4113% (0.51 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 14.54 +/- 3.21 0.006% * 0.0906% (0.11 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 15.79 +/- 2.84 0.004% * 0.1182% (0.15 0.02 0.02) = 0.000% T QB MET 18 - HA ARG+ 47 13.36 +/- 0.25 0.004% * 0.1121% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 16.74 +/- 4.00 0.003% * 0.0990% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - HA MET 18 17.47 +/- 0.42 0.001% * 0.3390% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 13.53 +/- 0.37 0.004% * 0.0719% (0.09 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 13.01 +/- 0.30 0.005% * 0.0531% (0.07 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 18 20.57 +/- 0.46 0.000% * 0.5194% (0.65 0.02 0.02) = 0.000% QB LYS+ 99 - HA MET 18 22.74 +/- 3.07 0.000% * 0.5975% (0.74 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 17.22 +/- 0.27 0.001% * 0.0924% (0.12 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 23.30 +/- 4.52 0.000% * 0.2043% (0.25 0.02 0.02) = 0.000% QG MET 96 - HA MET 18 25.08 +/- 2.52 0.000% * 0.4576% (0.57 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 20.73 +/- 3.75 0.001% * 0.0404% (0.05 0.02 0.02) = 0.000% HB VAL 97 - HA MET 18 27.53 +/- 2.90 0.000% * 0.5002% (0.62 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 16.58 +/- 0.75 0.001% * 0.0183% (0.02 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 19.82 +/- 0.32 0.000% * 0.0264% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 54.69 +/- 6.73 0.000% * 0.5870% (0.73 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 53.20 +/- 7.62 0.000% * 0.1162% (0.14 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.171, support = 2.99, residual support = 34.1: O T QB MET 18 - QG MET 18 2.08 +/- 0.04 62.330% * 94.3678% (0.17 3.00 34.13) = 99.810% kept T HB ILE 9 - QG MET 18 2.39 +/- 0.52 37.465% * 0.2982% (0.08 0.02 30.06) = 0.190% HB2 GLU- 19 - QG MET 18 5.60 +/- 0.28 0.183% * 0.1481% (0.04 0.02 45.24) = 0.000% T HB ILE 79 - QG MET 18 8.74 +/- 0.63 0.012% * 0.6636% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG MET 18 9.85 +/- 0.42 0.005% * 0.4034% (0.11 0.02 0.02) = 0.000% HG3 MET 46 - QG MET 18 11.18 +/- 0.74 0.003% * 0.4568% (0.12 0.02 0.02) = 0.000% HG3 GLN 49 - QG MET 18 14.35 +/- 0.67 0.001% * 0.3765% (0.10 0.02 0.02) = 0.000% HG3 GLU- 60 - QG MET 18 16.83 +/- 0.79 0.000% * 0.5769% (0.16 0.02 0.02) = 0.000% QB LYS+ 99 - QG MET 18 18.67 +/- 2.77 0.000% * 0.6636% (0.18 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 13.82 +/- 0.32 0.001% * 0.1026% (0.03 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 19.54 +/- 3.75 0.000% * 0.2269% (0.06 0.02 0.02) = 0.000% QG MET 96 - QG MET 18 20.81 +/- 2.34 0.000% * 0.5083% (0.14 0.02 0.02) = 0.000% HB VAL 97 - QG MET 18 22.71 +/- 2.74 0.000% * 0.5555% (0.15 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 48.09 +/- 5.65 0.000% * 0.6519% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.174, support = 2.98, residual support = 7.62: HG3 LYS+ 20 - QG MET 18 3.63 +/- 0.41 80.747% * 96.9540% (0.17 2.99 7.62) = 99.906% kept HB3 LYS+ 20 - QG MET 18 5.79 +/- 0.29 5.259% * 0.4886% (0.13 0.02 7.62) = 0.033% QG2 THR 11 - QG MET 18 6.59 +/- 0.46 2.839% * 0.6035% (0.16 0.02 0.58) = 0.022% QG2 THR 14 - QG MET 18 6.19 +/- 0.72 4.751% * 0.3540% (0.10 0.02 0.02) = 0.021% QG2 THR 10 - QG MET 18 5.73 +/- 0.16 5.678% * 0.2035% (0.05 0.02 17.82) = 0.015% HG3 ARG+ 78 - QG MET 18 8.16 +/- 0.53 0.668% * 0.2766% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 32 - QG MET 18 14.05 +/- 0.59 0.027% * 0.4622% (0.12 0.02 0.02) = 0.000% HB3 LEU 68 - QG MET 18 14.50 +/- 0.38 0.021% * 0.2766% (0.07 0.02 0.02) = 0.000% QG2 THR 2 - QG MET 18 16.66 +/- 1.01 0.010% * 0.3810% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.84, 2.58, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.113, support = 1.9, residual support = 19.5: QD1 ILE 9 - QG MET 18 2.95 +/- 0.95 65.139% * 46.9456% (0.17 2.93 30.06) = 64.944% kept QG2 ILE 9 - QG MET 18 3.58 +/- 0.51 32.441% * 50.8614% (0.18 3.07 30.06) = 35.042% QG2 ILE 79 - QG MET 18 5.78 +/- 0.44 1.602% * 0.2980% (0.16 0.02 0.02) = 0.010% QG2 VAL 39 - QG MET 18 8.09 +/- 0.59 0.218% * 0.3323% (0.18 0.02 0.02) = 0.002% QD2 LEU 37 - QG MET 18 8.56 +/- 1.73 0.278% * 0.2283% (0.12 0.02 0.02) = 0.001% QD1 LEU 7 - QG MET 18 8.05 +/- 0.51 0.217% * 0.0658% (0.04 0.02 0.02) = 0.000% QD1 LEU 68 - QG MET 18 10.65 +/- 0.45 0.044% * 0.2540% (0.14 0.02 0.02) = 0.000% QG1 VAL 84 - QG MET 18 13.11 +/- 1.08 0.014% * 0.3294% (0.18 0.02 0.02) = 0.000% T QD1 LEU 50 - QG MET 18 11.12 +/- 1.06 0.035% * 0.1247% (0.07 0.02 0.02) = 0.000% QG2 VAL 84 - QG MET 18 14.15 +/- 0.68 0.008% * 0.3067% (0.17 0.02 0.02) = 0.000% HG LEU 71 - QG MET 18 17.42 +/- 0.77 0.002% * 0.2540% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.137, support = 3.36, residual support = 17.8: QG2 THR 10 - QB MET 18 4.12 +/- 0.14 88.888% * 89.7828% (0.14 3.37 17.82) = 99.707% kept QG1 VAL 38 - QB MET 18 6.03 +/- 0.58 10.963% * 2.1082% (0.54 0.02 0.02) = 0.289% QG2 THR 62 - QB MET 18 14.21 +/- 0.51 0.055% * 3.5937% (0.92 0.02 0.02) = 0.002% QG1 VAL 43 - QB MET 18 13.14 +/- 0.33 0.086% * 1.6695% (0.43 0.02 0.02) = 0.002% QG2 THR 106 - QB MET 18 23.35 +/- 4.89 0.008% * 2.8458% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.256, support = 3.34, residual support = 17.7: QG2 THR 10 - QB MET 18 4.12 +/- 0.14 60.697% * 93.6172% (0.26 3.37 17.82) = 99.098% kept T HG3 LYS+ 20 - QB MET 18 5.06 +/- 0.46 19.848% * 1.5742% (0.73 0.02 7.62) = 0.545% QG2 THR 11 - QB MET 18 5.86 +/- 0.55 8.151% * 1.7867% (0.83 0.02 0.58) = 0.254% QB ALA 81 - QB MET 18 5.88 +/- 0.22 7.530% * 0.5727% (0.27 0.02 0.02) = 0.075% HB3 LYS+ 20 - QB MET 18 6.56 +/- 0.32 3.741% * 0.4076% (0.19 0.02 7.62) = 0.027% HG3 LYS+ 32 - QB MET 18 14.50 +/- 0.41 0.033% * 2.0416% (0.95 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 11 chemical-shift based assignments, quality = 0.406, support = 1.88, residual support = 16.7: QD1 ILE 9 - QB MET 18 3.42 +/- 0.57 50.604% * 50.9083% (0.73 3.39 30.06) = 55.567% kept QG2 ILE 9 - QB MET 18 3.52 +/- 0.07 44.064% * 46.7048% (0.83 2.74 30.06) = 44.390% QG2 ILE 79 - QB MET 18 5.16 +/- 0.23 4.683% * 0.3928% (0.96 0.02 0.02) = 0.040% QG2 VAL 39 - QB MET 18 8.17 +/- 0.41 0.290% * 0.3523% (0.86 0.02 0.02) = 0.002% QD2 LEU 37 - QB MET 18 9.72 +/- 1.35 0.143% * 0.1615% (0.39 0.02 0.02) = 0.000% QD1 LEU 68 - QB MET 18 10.88 +/- 0.29 0.052% * 0.1912% (0.47 0.02 0.02) = 0.000% QG1 VAL 84 - QB MET 18 12.48 +/- 1.12 0.025% * 0.3281% (0.80 0.02 0.02) = 0.000% QG2 VAL 84 - QB MET 18 13.56 +/- 0.52 0.015% * 0.3919% (0.95 0.02 0.02) = 0.000% QD1 LEU 50 - QB MET 18 10.43 +/- 0.94 0.078% * 0.0688% (0.17 0.02 0.02) = 0.000% QD2 LEU 61 - QB MET 18 11.27 +/- 0.52 0.042% * 0.1212% (0.30 0.02 0.02) = 0.000% HG LEU 71 - QB MET 18 17.32 +/- 0.58 0.003% * 0.3791% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.0894, support = 4.43, residual support = 42.7: QG2 ILE 48 - HA ARG+ 47 4.52 +/- 0.06 82.138% * 85.2727% (0.09 4.44 42.74) = 99.812% kept QD2 LEU 35 - HA MET 18 7.63 +/- 0.27 3.689% * 2.1974% (0.51 0.02 0.02) = 0.116% QD1 ILE 79 - HA ARG+ 47 7.81 +/- 0.69 3.684% * 0.3082% (0.07 0.02 0.02) = 0.016% QD2 LEU 35 - HA ARG+ 47 8.49 +/- 0.63 2.130% * 0.4349% (0.10 0.02 0.02) = 0.013% QD1 ILE 79 - HA MET 18 10.75 +/- 0.31 0.462% * 1.5571% (0.36 0.02 0.02) = 0.010% QD1 LEU 57 - HA ARG+ 47 8.57 +/- 0.59 1.937% * 0.3082% (0.07 0.02 0.02) = 0.009% T QD1 LEU 61 - HA ARG+ 47 7.76 +/- 1.08 5.052% * 0.1109% (0.03 0.02 0.02) = 0.008% QG2 ILE 48 - HA MET 18 12.02 +/- 1.06 0.262% * 1.9403% (0.45 0.02 0.02) = 0.007% QG2 VAL 73 - HA MET 18 12.41 +/- 0.29 0.194% * 1.4342% (0.33 0.02 0.02) = 0.004% QG1 VAL 4 - HA MET 18 15.22 +/- 0.25 0.057% * 1.8111% (0.42 0.02 0.02) = 0.001% QG2 VAL 4 - HA MET 18 14.87 +/- 0.24 0.065% * 1.5571% (0.36 0.02 0.02) = 0.001% QG2 VAL 73 - HA ARG+ 47 12.40 +/- 0.48 0.199% * 0.2838% (0.07 0.02 0.02) = 0.001% QD1 LEU 57 - HA MET 18 16.77 +/- 0.72 0.033% * 1.5571% (0.36 0.02 0.02) = 0.001% QD1 LEU 61 - HA MET 18 14.84 +/- 1.39 0.078% * 0.5602% (0.13 0.02 0.02) = 0.001% QG1 VAL 4 - HA ARG+ 47 20.36 +/- 0.26 0.010% * 0.3584% (0.08 0.02 0.02) = 0.000% QG2 VAL 4 - HA ARG+ 47 20.67 +/- 0.22 0.009% * 0.3082% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.88, 4.68, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.504, support = 0.0169, residual support = 0.0169: QG2 VAL 38 - HA MET 18 6.88 +/- 0.45 68.567% * 18.2664% (0.60 0.02 0.02) = 84.374% kept QD1 LEU 7 - HA MET 18 10.05 +/- 0.35 7.271% * 18.2664% (0.60 0.02 0.02) = 8.947% QD2 LEU 37 - HA MET 18 11.87 +/- 1.89 3.767% * 6.3426% (0.21 0.02 0.02) = 1.610% QG2 VAL 38 - HA ARG+ 47 10.37 +/- 0.44 6.082% * 3.6149% (0.12 0.02 0.02) = 1.481% QD1 LEU 50 - HA MET 18 13.07 +/- 1.10 1.681% * 12.9151% (0.42 0.02 0.02) = 1.462% QD1 LEU 50 - HA ARG+ 47 11.14 +/- 0.24 3.894% * 2.5559% (0.08 0.02 0.02) = 0.671% QD1 LEU 7 - HA ARG+ 47 12.08 +/- 0.66 2.598% * 3.6149% (0.12 0.02 0.02) = 0.633% QD1 LEU 68 - HA MET 18 13.32 +/- 0.27 1.324% * 5.0788% (0.17 0.02 0.02) = 0.453% QD2 LEU 37 - HA ARG+ 47 12.25 +/- 0.95 2.519% * 1.2552% (0.04 0.02 0.02) = 0.213% QD1 LEU 68 - HA ARG+ 47 12.16 +/- 0.41 2.294% * 1.0051% (0.03 0.02 0.02) = 0.155% QG1 VAL 114 - HA MET 18 46.12 +/- 5.53 0.001% * 22.6102% (0.74 0.02 0.02) = 0.002% QG1 VAL 114 - HA ARG+ 47 44.70 +/- 6.07 0.001% * 4.4745% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.694, support = 3.31, residual support = 34.1: O T HA MET 18 - QB MET 18 2.51 +/- 0.04 93.211% * 97.4641% (0.69 3.31 34.13) = 99.985% kept HA PRO 17 - QB MET 18 3.90 +/- 0.07 6.649% * 0.2021% (0.24 0.02 9.58) = 0.015% HA ASP- 15 - QB MET 18 7.76 +/- 0.77 0.133% * 0.1250% (0.15 0.02 0.02) = 0.000% T HA ARG+ 47 - QB MET 18 13.36 +/- 0.25 0.004% * 0.4916% (0.58 0.02 0.02) = 0.000% HA LEU 61 - QB MET 18 16.29 +/- 0.43 0.001% * 0.6769% (0.80 0.02 0.02) = 0.000% HA SER 67 - QB MET 18 18.24 +/- 0.43 0.001% * 0.6769% (0.80 0.02 0.02) = 0.000% HA SER 27 - QB MET 18 17.43 +/- 0.31 0.001% * 0.3633% (0.43 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 6.83, residual support = 45.2: HN GLU- 19 - QG MET 18 2.64 +/- 0.28 99.998% * 99.6447% (0.13 6.83 45.24) = 100.000% kept HN LEU 57 - QG MET 18 17.15 +/- 0.61 0.002% * 0.0795% (0.04 0.02 0.02) = 0.000% HN GLU- 94 - QG MET 18 21.93 +/- 1.11 0.000% * 0.2758% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.73, residual support = 34.1: HN MET 18 - QG MET 18 4.15 +/- 0.08 99.857% * 99.3744% (0.17 3.73 34.13) = 99.999% kept HN TYR 5 - QG MET 18 12.97 +/- 0.44 0.111% * 0.5406% (0.18 0.02 0.02) = 0.001% HN THR 62 - QG MET 18 16.05 +/- 0.74 0.032% * 0.0851% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.61, residual support = 45.2: HN GLU- 19 - QB MET 18 3.63 +/- 0.16 99.956% * 99.5600% (0.92 5.61 45.24) = 100.000% kept HN LEU 57 - QB MET 18 15.50 +/- 0.48 0.017% * 0.1648% (0.43 0.02 0.02) = 0.000% HN LEU 61 - QB MET 18 14.81 +/- 0.34 0.022% * 0.0728% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - QB MET 18 21.17 +/- 0.95 0.003% * 0.1380% (0.36 0.02 0.02) = 0.000% HN MET 1 - QB MET 18 23.59 +/- 1.66 0.002% * 0.0644% (0.17 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.73, residual support = 34.1: O HN MET 18 - QB MET 18 2.52 +/- 0.05 99.994% * 99.3744% (0.92 3.73 34.13) = 100.000% kept HN TYR 5 - QB MET 18 13.44 +/- 0.24 0.004% * 0.5406% (0.94 0.02 0.02) = 0.000% HN THR 62 - QB MET 18 15.75 +/- 0.37 0.002% * 0.0851% (0.15 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.731, support = 2.81, residual support = 30.1: HN ILE 9 - QB MET 18 2.05 +/- 0.18 99.998% * 99.4754% (0.73 2.81 30.06) = 100.000% kept HN ILE 48 - QB MET 18 12.86 +/- 0.24 0.002% * 0.5246% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.41, residual support = 45.2: O HN GLU- 19 - HA MET 18 2.27 +/- 0.07 99.992% * 99.3910% (0.54 5.41 45.24) = 100.000% kept HN GLU- 94 - HA ARG+ 47 12.66 +/- 1.84 0.006% * 0.0688% (0.10 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 14.16 +/- 0.29 0.002% * 0.0198% (0.03 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 19.25 +/- 0.59 0.000% * 0.1001% (0.15 0.02 0.02) = 0.000% HN GLU- 19 - HA ARG+ 47 18.15 +/- 0.27 0.000% * 0.0727% (0.11 0.02 0.02) = 0.000% HN GLU- 94 - HA MET 18 26.30 +/- 1.08 0.000% * 0.3476% (0.51 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.06, residual support = 34.1: O HN MET 18 - HA MET 18 2.91 +/- 0.00 99.991% * 99.4243% (0.73 4.06 34.13) = 100.000% kept HN TYR 5 - HA MET 18 15.34 +/- 0.22 0.005% * 0.3997% (0.60 0.02 0.02) = 0.000% HN MET 18 - HA ARG+ 47 16.46 +/- 0.44 0.003% * 0.0968% (0.14 0.02 0.02) = 0.000% HN TYR 5 - HA ARG+ 47 20.03 +/- 0.22 0.001% * 0.0791% (0.12 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 105.3: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 89.273% * 97.1615% (0.92 3.00 105.36) = 99.985% kept O HB2 MET 46 - HG3 MET 46 2.54 +/- 0.20 10.726% * 0.1180% (0.17 0.02 123.15) = 0.015% T QB GLU- 94 - HG3 MET 46 13.21 +/- 1.53 0.001% * 0.1180% (0.17 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 19 17.92 +/- 0.66 0.000% * 0.6477% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 MET 46 17.12 +/- 0.48 0.000% * 0.3338% (0.47 0.02 0.02) = 0.000% T HB3 GLU- 19 - HG3 MET 46 17.81 +/- 0.38 0.000% * 0.3338% (0.47 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 18.77 +/- 0.54 0.000% * 0.3800% (0.54 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 19.21 +/- 0.32 0.000% * 0.2289% (0.32 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 20.73 +/- 0.42 0.000% * 0.1958% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 22.52 +/- 0.37 0.000% * 0.1674% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 21.13 +/- 0.30 0.000% * 0.0862% (0.12 0.02 0.02) = 0.000% T QB GLU- 94 - HB2 GLU- 19 27.89 +/- 1.80 0.000% * 0.2289% (0.32 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 4.9, residual support = 105.4: O T HA GLU- 19 - HB2 GLU- 19 2.61 +/- 0.03 99.242% * 98.8061% (0.95 4.90 105.36) = 99.998% kept HA ASP- 6 - HB2 GLU- 19 6.44 +/- 0.45 0.483% * 0.2611% (0.61 0.02 0.02) = 0.001% HA ILE 48 - HG3 MET 46 7.03 +/- 0.26 0.270% * 0.2007% (0.47 0.02 12.18) = 0.001% HA ILE 48 - HB2 GLU- 19 15.79 +/- 0.34 0.002% * 0.3895% (0.92 0.02 0.02) = 0.000% T HA GLU- 19 - HG3 MET 46 15.88 +/- 0.46 0.002% * 0.2080% (0.49 0.02 0.02) = 0.000% HA ASP- 6 - HG3 MET 46 18.43 +/- 0.39 0.001% * 0.1345% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.915, support = 3.0, residual support = 105.4: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 99.860% * 94.9216% (0.92 3.00 105.36) = 100.000% kept QB MET 18 - HB3 GLU- 19 5.67 +/- 0.15 0.089% * 0.1298% (0.19 0.02 45.24) = 0.000% HB ILE 9 - HB3 GLU- 19 7.60 +/- 0.16 0.015% * 0.6427% (0.93 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 GLU- 19 7.59 +/- 0.45 0.016% * 0.2940% (0.43 0.02 0.02) = 0.000% HB ILE 79 - HB3 GLU- 19 10.95 +/- 0.59 0.002% * 0.2024% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 13.39 +/- 0.38 0.001% * 0.5881% (0.85 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 17.75 +/- 3.95 0.004% * 0.0827% (0.12 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 11.39 +/- 2.24 0.011% * 0.0255% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - HB3 GLU- 19 15.52 +/- 0.31 0.000% * 0.5881% (0.85 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 13.76 +/- 3.07 0.002% * 0.0535% (0.08 0.02 0.02) = 0.000% T HG3 MET 46 - QB GLU- 94 13.21 +/- 1.53 0.001% * 0.0691% (0.10 0.02 0.02) = 0.000% T HG3 MET 46 - HB3 GLU- 19 17.81 +/- 0.38 0.000% * 0.5477% (0.79 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 21.92 +/- 0.72 0.000% * 0.4242% (0.61 0.02 0.02) = 0.000% QG MET 102 - HB3 GLU- 19 26.12 +/- 4.36 0.000% * 0.6557% (0.95 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 21.11 +/- 1.67 0.000% * 0.0811% (0.12 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLU- 19 25.76 +/- 2.93 0.000% * 0.2024% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 22.60 +/- 1.95 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 20.97 +/- 2.32 0.000% * 0.0255% (0.04 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 25.95 +/- 2.34 0.000% * 0.0742% (0.11 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 20.00 +/- 1.45 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% T HB2 GLU- 19 - QB GLU- 94 27.89 +/- 1.80 0.000% * 0.0799% (0.12 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 26.91 +/- 1.62 0.000% * 0.0371% (0.05 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 44.22 +/- 8.44 0.000% * 0.0206% (0.03 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 57.49 +/- 6.65 0.000% * 0.1635% (0.24 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.9, residual support = 105.4: O T HA GLU- 19 - HB3 GLU- 19 2.66 +/- 0.34 99.809% * 99.0657% (0.90 4.90 105.36) = 99.999% kept HA ASP- 6 - HB3 GLU- 19 7.77 +/- 0.53 0.184% * 0.3574% (0.79 0.02 0.02) = 0.001% HA ILE 48 - HB3 GLU- 19 15.92 +/- 0.38 0.003% * 0.4269% (0.95 0.02 0.02) = 0.000% HA ILE 48 - QB GLU- 94 15.35 +/- 2.28 0.004% * 0.0539% (0.12 0.02 0.02) = 0.000% T HA GLU- 19 - QB GLU- 94 25.79 +/- 1.79 0.000% * 0.0511% (0.11 0.02 0.02) = 0.000% HA ASP- 6 - QB GLU- 94 27.88 +/- 2.19 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1388 (2.19, 2.27, 36.04 ppm): 13 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 105.4: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 99.999% * 94.6252% (0.97 3.31 105.36) = 100.000% kept HG LEU 68 - HG2 GLU- 19 16.17 +/- 0.92 0.000% * 0.5752% (0.98 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 19 16.06 +/- 0.57 0.000% * 0.5752% (0.98 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 19 16.48 +/- 0.40 0.000% * 0.5714% (0.97 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 19.29 +/- 1.05 0.000% * 0.5752% (0.98 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 17.58 +/- 0.88 0.000% * 0.3033% (0.52 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 17.86 +/- 1.17 0.000% * 0.3033% (0.52 0.02 0.02) = 0.000% T HG3 GLU- 3 - HG2 GLU- 19 19.79 +/- 0.97 0.000% * 0.5650% (0.96 0.02 0.02) = 0.000% T HG2 GLU- 3 - HG2 GLU- 19 20.28 +/- 0.69 0.000% * 0.5650% (0.96 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 16.90 +/- 0.45 0.000% * 0.1779% (0.30 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 16.12 +/- 0.74 0.000% * 0.1010% (0.17 0.02 0.02) = 0.000% T QG GLU- 101 - HG2 GLU- 19 26.77 +/- 4.41 0.000% * 0.5453% (0.93 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 19 26.94 +/- 2.56 0.000% * 0.5170% (0.88 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1389 (2.27, 2.19, 36.04 ppm): 16 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 105.4: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 99.993% * 96.8480% (0.97 3.31 105.36) = 100.000% kept HB3 TYR 22 - HG2 GLU- 3 10.52 +/- 1.22 0.003% * 0.1959% (0.33 0.02 0.02) = 0.000% HB3 TYR 22 - HG3 GLU- 19 11.74 +/- 0.79 0.001% * 0.4724% (0.78 0.02 0.02) = 0.000% HB3 TYR 22 - HG3 GLU- 3 10.30 +/- 0.75 0.003% * 0.1959% (0.33 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 17.56 +/- 1.21 0.000% * 0.3579% (0.59 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 17.89 +/- 3.12 0.000% * 0.0848% (0.14 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG3 GLU- 3 19.79 +/- 0.97 0.000% * 0.2424% (0.40 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG2 GLU- 3 20.28 +/- 0.69 0.000% * 0.2424% (0.40 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 23.98 +/- 0.65 0.000% * 0.4284% (0.71 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 22.92 +/- 1.71 0.000% * 0.1483% (0.25 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 3 22.76 +/- 0.96 0.000% * 0.1483% (0.25 0.02 0.02) = 0.000% T HG2 GLU- 19 - QG GLU- 101 26.77 +/- 4.41 0.000% * 0.1157% (0.19 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 24.21 +/- 3.19 0.000% * 0.0708% (0.12 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 27.85 +/- 3.94 0.000% * 0.0935% (0.16 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 31.16 +/- 1.69 0.000% * 0.1776% (0.30 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 3 31.06 +/- 0.99 0.000% * 0.1776% (0.30 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1390 (4.95, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 4.9, residual support = 105.4: O T HA GLU- 19 - HG3 GLU- 19 3.56 +/- 0.82 98.693% * 98.2758% (0.98 4.90 105.36) = 99.997% kept HA ASP- 6 - HG3 GLU- 19 7.99 +/- 0.72 1.015% * 0.2597% (0.63 0.02 0.02) = 0.003% HA ASP- 6 - HG3 GLU- 3 11.70 +/- 0.71 0.135% * 0.1077% (0.26 0.02 0.02) = 0.000% HA ASP- 6 - HG2 GLU- 3 12.17 +/- 0.75 0.111% * 0.1077% (0.26 0.02 0.02) = 0.000% HA ILE 48 - HG3 GLU- 19 16.77 +/- 0.80 0.013% * 0.3875% (0.95 0.02 0.02) = 0.000% T HA GLU- 19 - HG3 GLU- 3 18.13 +/- 0.81 0.010% * 0.1664% (0.41 0.02 0.02) = 0.000% T HA GLU- 19 - HG2 GLU- 3 18.58 +/- 0.80 0.008% * 0.1664% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 3 21.67 +/- 1.69 0.004% * 0.1606% (0.39 0.02 0.02) = 0.000% HA ILE 48 - HG3 GLU- 3 21.56 +/- 0.83 0.003% * 0.1606% (0.39 0.02 0.02) = 0.000% T HA ILE 48 - QG GLU- 101 21.82 +/- 3.05 0.006% * 0.0767% (0.19 0.02 0.02) = 0.000% T HA GLU- 19 - QG GLU- 101 26.37 +/- 3.90 0.001% * 0.0795% (0.19 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 29.63 +/- 3.64 0.001% * 0.0514% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 105.4: O T HA GLU- 19 - HG2 GLU- 19 3.22 +/- 0.41 99.688% * 99.3894% (0.98 5.25 105.36) = 99.999% kept HA ASP- 6 - HG2 GLU- 19 8.73 +/- 0.36 0.304% * 0.2450% (0.63 0.02 0.02) = 0.001% HA ILE 48 - HG2 GLU- 19 15.98 +/- 0.29 0.008% * 0.3656% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (8.58, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 6.93, residual support = 105.4: HN GLU- 19 - HG3 GLU- 19 3.78 +/- 0.34 99.912% * 99.1198% (0.82 6.93 105.36) = 100.000% kept HN GLU- 94 - QG GLU- 101 17.10 +/- 3.47 0.066% * 0.0384% (0.11 0.02 0.02) = 0.000% HN GLU- 19 - HG3 GLU- 3 20.22 +/- 0.94 0.005% * 0.1186% (0.34 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 19 20.68 +/- 1.51 0.006% * 0.0953% (0.27 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLU- 3 20.67 +/- 0.76 0.005% * 0.1186% (0.34 0.02 0.02) = 0.000% HN GLU- 19 - QG GLU- 101 25.07 +/- 4.37 0.003% * 0.0566% (0.16 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLU- 19 30.59 +/- 1.02 0.000% * 0.1940% (0.55 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 3 25.23 +/- 1.08 0.001% * 0.0395% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 25.47 +/- 1.61 0.001% * 0.0395% (0.11 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 29.62 +/- 3.34 0.001% * 0.0189% (0.05 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 3 37.59 +/- 2.64 0.000% * 0.0804% (0.23 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLU- 3 37.55 +/- 2.12 0.000% * 0.0804% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 7.04, residual support = 79.6: HN LYS+ 20 - HG3 GLU- 19 4.64 +/- 0.48 99.665% * 99.2046% (0.96 7.04 79.57) = 100.000% kept HN LYS+ 32 - HG3 GLU- 19 17.27 +/- 0.43 0.041% * 0.2495% (0.85 0.02 0.02) = 0.000% HN LYS+ 20 - HG3 GLU- 3 15.97 +/- 0.84 0.070% * 0.1169% (0.40 0.02 0.02) = 0.000% HN LYS+ 32 - HG2 GLU- 3 16.24 +/- 1.72 0.079% * 0.1034% (0.35 0.02 0.02) = 0.000% HN LYS+ 20 - HG2 GLU- 3 16.41 +/- 0.80 0.062% * 0.1169% (0.40 0.02 0.02) = 0.000% HN LYS+ 32 - HG3 GLU- 3 16.30 +/- 0.91 0.062% * 0.1034% (0.35 0.02 0.02) = 0.000% HN LYS+ 32 - QG GLU- 101 23.42 +/- 4.27 0.017% * 0.0494% (0.17 0.02 0.02) = 0.000% HN LYS+ 20 - QG GLU- 101 26.74 +/- 3.76 0.004% * 0.0558% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 7.58, residual support = 105.4: HN GLU- 19 - HG2 GLU- 19 2.44 +/- 0.60 99.998% * 99.6532% (0.97 7.58 105.36) = 100.000% kept HN LEU 57 - HG2 GLU- 19 20.36 +/- 1.05 0.001% * 0.1396% (0.52 0.02 0.02) = 0.000% HN LEU 61 - HG2 GLU- 19 20.12 +/- 0.50 0.001% * 0.0662% (0.24 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 23.05 +/- 2.07 0.000% * 0.0591% (0.22 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLU- 19 29.35 +/- 1.06 0.000% * 0.0819% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 7.04, residual support = 79.6: HN LYS+ 20 - HG2 GLU- 19 4.71 +/- 0.13 99.952% * 99.7491% (0.96 7.04 79.57) = 100.000% kept HN LYS+ 32 - HG2 GLU- 19 16.85 +/- 0.56 0.048% * 0.2509% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 7.04, residual support = 79.6: HN LYS+ 20 - HB3 GLU- 19 4.00 +/- 0.19 99.971% * 99.6819% (0.93 7.04 79.57) = 100.000% kept HN LYS+ 32 - HB3 GLU- 19 16.64 +/- 0.18 0.020% * 0.2507% (0.82 0.02 0.02) = 0.000% HN LYS+ 32 - QB GLU- 94 20.06 +/- 2.14 0.008% * 0.0316% (0.10 0.02 0.02) = 0.000% HN LYS+ 20 - QB GLU- 94 26.02 +/- 1.85 0.001% * 0.0358% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 6.93, residual support = 105.3: O HN GLU- 19 - HB3 GLU- 19 2.89 +/- 0.41 29.982% * 99.5370% (0.94 6.93 105.36) = 99.974% kept O HN GLU- 94 - QB GLU- 94 2.39 +/- 0.31 70.013% * 0.0113% (0.04 0.02 9.68) = 0.026% HN LEU 57 - HB3 GLU- 19 20.04 +/- 1.09 0.000% * 0.1526% (0.50 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 94 16.22 +/- 2.98 0.003% * 0.0091% (0.03 0.02 0.02) = 0.000% HN LEU 61 - HB3 GLU- 19 19.86 +/- 0.57 0.000% * 0.0723% (0.24 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 22.10 +/- 2.22 0.000% * 0.0646% (0.21 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 94 20.01 +/- 2.88 0.001% * 0.0192% (0.06 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 94 25.73 +/- 1.68 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLU- 19 29.66 +/- 1.11 0.000% * 0.0895% (0.29 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 39.32 +/- 2.73 0.000% * 0.0081% (0.03 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 6.87, residual support = 105.3: O HN GLU- 19 - HB2 GLU- 19 3.63 +/- 0.03 61.494% * 98.8608% (0.88 6.87 105.36) = 99.975% kept HN VAL 82 - HG3 MET 46 3.97 +/- 0.37 38.425% * 0.0401% (0.12 0.02 13.39) = 0.025% HN LEU 61 - HG3 MET 46 11.80 +/- 0.38 0.053% * 0.0845% (0.26 0.02 0.02) = 0.000% HN GLU- 19 - HG3 MET 46 15.56 +/- 0.39 0.010% * 0.1483% (0.45 0.02 0.02) = 0.000% HN LEU 57 - HB2 GLU- 19 20.16 +/- 0.67 0.002% * 0.2604% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLU- 19 16.62 +/- 0.27 0.007% * 0.0777% (0.24 0.02 0.02) = 0.000% HN LEU 57 - HG3 MET 46 18.31 +/- 0.56 0.004% * 0.1342% (0.41 0.02 0.02) = 0.000% HN LEU 61 - HB2 GLU- 19 19.49 +/- 0.51 0.003% * 0.1640% (0.50 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 20.68 +/- 2.11 0.003% * 0.1518% (0.46 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 32.01 +/- 1.27 0.000% * 0.0782% (0.24 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 8.22, residual support = 79.6: HN LYS+ 20 - HB2 GLU- 19 2.98 +/- 0.15 99.941% * 99.4875% (0.90 8.22 79.57) = 100.000% kept HN LYS+ 32 - HG3 MET 46 10.71 +/- 0.35 0.050% * 0.1319% (0.49 0.02 0.02) = 0.000% HN LYS+ 32 - HB2 GLU- 19 15.86 +/- 0.20 0.004% * 0.2559% (0.95 0.02 0.02) = 0.000% HN LYS+ 20 - HG3 MET 46 15.84 +/- 0.43 0.005% * 0.1247% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 7.3, residual support = 79.6: O HN LYS+ 20 - HA GLU- 19 2.32 +/- 0.03 99.998% * 99.7112% (0.74 7.30 79.57) = 100.000% kept HN LYS+ 32 - HA GLU- 19 14.60 +/- 0.25 0.002% * 0.2888% (0.79 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.34, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 5.17, residual support = 172.8: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 89.856% * 97.4351% (0.85 5.17 172.84) = 99.978% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.55 +/- 0.17 10.008% * 0.1871% (0.42 0.02 172.84) = 0.021% HB3 LEU 7 - HB3 LYS+ 20 5.62 +/- 0.62 0.114% * 0.1871% (0.42 0.02 17.13) = 0.000% QG2 THR 10 - HB3 LYS+ 20 7.94 +/- 0.29 0.011% * 0.3490% (0.79 0.02 0.02) = 0.000% HB3 LEU 35 - HB3 LYS+ 20 7.96 +/- 0.26 0.010% * 0.3447% (0.78 0.02 0.02) = 0.000% HB3 LEU 28 - HB3 LYS+ 20 13.00 +/- 0.46 0.001% * 0.3767% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 15.30 +/- 0.93 0.000% * 0.2176% (0.49 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LYS+ 20 17.21 +/- 0.39 0.000% * 0.2791% (0.63 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 38.03 +/- 5.65 0.000% * 0.2791% (0.63 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 69.13 +/- 5.96 0.000% * 0.3447% (0.78 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.32, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.75, support = 4.5, residual support = 172.8: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 89.035% * 97.6323% (0.75 4.51 172.84) = 99.988% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.49 +/- 0.05 10.906% * 0.0929% (0.16 0.02 172.84) = 0.012% HB3 LYS+ 21 - HG3 LYS+ 20 6.89 +/- 0.30 0.025% * 0.3921% (0.68 0.02 101.03) = 0.000% QG2 THR 10 - HG3 LYS+ 20 7.89 +/- 0.37 0.011% * 0.4028% (0.70 0.02 0.02) = 0.000% HB3 LEU 35 - HG3 LYS+ 20 8.16 +/- 0.59 0.010% * 0.2470% (0.43 0.02 0.02) = 0.000% QG LYS+ 21 - HG3 LYS+ 20 7.77 +/- 0.21 0.012% * 0.0822% (0.14 0.02 101.03) = 0.000% HG12 ILE 48 - HG3 LYS+ 20 13.94 +/- 1.42 0.000% * 0.2105% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG3 LYS+ 20 17.34 +/- 1.05 0.000% * 0.4072% (0.70 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 15.33 +/- 0.55 0.000% * 0.0929% (0.16 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 23.41 +/- 0.93 0.000% * 0.1930% (0.33 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 67.65 +/- 5.94 0.000% * 0.2470% (0.43 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 1.34, residual support = 17.1: HG12 ILE 9 - HG3 LYS+ 20 3.14 +/- 0.53 97.918% * 92.9135% (0.78 1.34 17.07) = 99.984% kept QG2 THR 10 - HG3 LYS+ 20 7.89 +/- 0.37 0.469% * 1.3508% (0.77 0.02 0.02) = 0.007% QD LYS+ 21 - HG3 LYS+ 20 8.28 +/- 0.18 0.418% * 0.9270% (0.53 0.02 101.03) = 0.004% HB2 LYS+ 21 - HG3 LYS+ 20 7.20 +/- 0.37 1.100% * 0.3190% (0.18 0.02 101.03) = 0.004% QG LYS+ 33 - HG3 LYS+ 20 12.02 +/- 0.61 0.053% * 1.0405% (0.59 0.02 0.02) = 0.001% QD LYS+ 32 - HG3 LYS+ 20 13.16 +/- 0.67 0.029% * 1.2430% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 47 - HG3 LYS+ 20 15.65 +/- 0.70 0.009% * 1.1969% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.71 +/- 0.61 0.004% * 0.5206% (0.30 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 20 62.11 +/- 5.96 0.000% * 0.4888% (0.28 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 6.28, residual support = 172.8: O HD2 LYS+ 20 - HG3 LYS+ 20 2.78 +/- 0.21 99.725% * 98.6896% (0.81 6.28 172.84) = 100.000% kept QG2 THR 10 - HG3 LYS+ 20 7.89 +/- 0.37 0.220% * 0.0798% (0.20 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 20 10.54 +/- 0.46 0.038% * 0.0555% (0.14 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 LYS+ 20 15.08 +/- 0.73 0.005% * 0.2843% (0.73 0.02 0.02) = 0.000% QB GLU- 3 - HG3 LYS+ 20 15.55 +/- 0.34 0.004% * 0.2926% (0.75 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 14.28 +/- 1.35 0.007% * 0.0706% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 17.71 +/- 0.61 0.002% * 0.1486% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 21.70 +/- 0.44 0.000% * 0.3163% (0.81 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 36.23 +/- 5.39 0.000% * 0.0627% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.743, support = 1.92, residual support = 7.55: T QB MET 18 - HG3 LYS+ 20 5.06 +/- 0.46 34.883% * 91.2486% (0.75 1.93 7.62) = 99.087% kept T HB ILE 9 - HG3 LYS+ 20 4.90 +/- 0.33 41.641% * 0.4978% (0.40 0.02 17.07) = 0.645% HB2 GLU- 19 - HG3 LYS+ 20 5.69 +/- 0.45 18.042% * 0.2550% (0.20 0.02 79.57) = 0.143% HB3 LYS+ 34 - HG3 LYS+ 20 7.67 +/- 0.49 3.547% * 0.6616% (0.53 0.02 0.02) = 0.073% T HB ILE 79 - HG3 LYS+ 20 8.64 +/- 0.67 1.445% * 1.0137% (0.81 0.02 0.02) = 0.046% HG3 MET 46 - HG3 LYS+ 20 13.06 +/- 0.67 0.131% * 0.7427% (0.59 0.02 0.02) = 0.003% HB3 MET 26 - HG3 LYS+ 20 11.74 +/- 0.39 0.241% * 0.1791% (0.14 0.02 0.02) = 0.001% HG3 GLN 49 - HG3 LYS+ 20 16.00 +/- 0.63 0.036% * 0.5381% (0.43 0.02 0.02) = 0.001% HG3 GLU- 60 - HG3 LYS+ 20 18.25 +/- 0.73 0.016% * 0.9172% (0.73 0.02 0.02) = 0.000% QB LYS+ 99 - HG3 LYS+ 20 22.03 +/- 3.07 0.007% * 1.0137% (0.81 0.02 0.02) = 0.000% QG MET 96 - HG3 LYS+ 20 24.48 +/- 2.81 0.004% * 0.7427% (0.59 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 20 23.16 +/- 4.01 0.006% * 0.3838% (0.30 0.02 0.02) = 0.000% HB VAL 97 - HG3 LYS+ 20 26.63 +/- 3.46 0.002% * 0.8189% (0.65 0.02 0.02) = 0.000% HB VAL 114 - HG3 LYS+ 20 55.59 +/- 6.52 0.000% * 0.9870% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.172, support = 0.0137, residual support = 0.0137: HB2 ASP- 83 - HG3 LYS+ 20 16.04 +/- 1.01 52.373% * 66.6708% (0.25 0.02 0.02) = 68.747% kept HB3 ASN 12 - HG3 LYS+ 20 16.29 +/- 0.60 47.627% * 33.3292% (0.13 0.02 0.02) = 31.253% Distance limit 5.50 A violated in 20 structures by 10.54 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.181, support = 7.17, residual support = 172.8: O T HA LYS+ 20 - HG3 LYS+ 20 2.64 +/- 0.31 99.963% * 92.7702% (0.18 7.17 172.84) = 100.000% kept HB THR 11 - HG3 LYS+ 20 12.38 +/- 0.39 0.013% * 1.0989% (0.77 0.02 0.02) = 0.000% HA PRO 23 - HG3 LYS+ 20 12.26 +/- 0.21 0.014% * 0.5208% (0.36 0.02 0.02) = 0.000% T HA THR 14 - HG3 LYS+ 20 14.52 +/- 0.80 0.005% * 1.0419% (0.73 0.02 0.02) = 0.000% HA THR 62 - HG3 LYS+ 20 17.62 +/- 0.81 0.002% * 0.6577% (0.46 0.02 0.02) = 0.000% HA ALA 13 - HG3 LYS+ 20 17.55 +/- 0.52 0.002% * 0.3230% (0.23 0.02 0.02) = 0.000% HA ASP- 90 - HG3 LYS+ 20 21.84 +/- 1.16 0.000% * 0.8436% (0.59 0.02 0.02) = 0.000% HA SER 45 - HG3 LYS+ 20 19.06 +/- 0.60 0.001% * 0.2299% (0.16 0.02 0.02) = 0.000% T HA ASP- 93 - HG3 LYS+ 20 24.92 +/- 0.60 0.000% * 1.1591% (0.81 0.02 0.02) = 0.000% HA MET 96 - HG3 LYS+ 20 27.54 +/- 1.81 0.000% * 1.1514% (0.81 0.02 0.02) = 0.000% HA PHE 91 - HG3 LYS+ 20 22.24 +/- 0.84 0.000% * 0.2035% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.363, support = 4.5, residual support = 172.8: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 89.878% * 92.0759% (0.36 4.51 172.84) = 99.970% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.55 +/- 0.17 10.026% * 0.2485% (0.22 0.02 172.84) = 0.030% HB3 LYS+ 20 - QG LYS+ 21 6.27 +/- 0.07 0.043% * 0.2884% (0.26 0.02 101.03) = 0.000% T HG3 LYS+ 20 - QG LYS+ 21 7.77 +/- 0.21 0.012% * 0.4744% (0.42 0.02 101.03) = 0.000% QG2 THR 11 - HG2 LYS+ 20 9.46 +/- 0.72 0.004% * 0.3953% (0.35 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 21 8.81 +/- 0.90 0.007% * 0.2132% (0.19 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 20 7.86 +/- 0.39 0.012% * 0.1212% (0.11 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 92 11.81 +/- 0.65 0.001% * 0.5552% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 9.76 +/- 0.43 0.003% * 0.1467% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - HG2 LYS+ 20 10.44 +/- 1.02 0.002% * 0.1684% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 9.92 +/- 0.56 0.003% * 0.1264% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 12.08 +/- 0.57 0.001% * 0.3280% (0.29 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 12.57 +/- 2.47 0.002% * 0.1544% (0.14 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 10.80 +/- 0.26 0.002% * 0.1406% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 21 11.98 +/- 0.74 0.001% * 0.1467% (0.13 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 14.64 +/- 0.62 0.000% * 0.4588% (0.41 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 12.24 +/- 0.50 0.001% * 0.1264% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 18.40 +/- 4.71 0.001% * 0.1281% (0.11 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 92 14.40 +/- 0.97 0.000% * 0.2365% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 15.60 +/- 0.47 0.000% * 0.3807% (0.34 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 15.05 +/- 3.31 0.001% * 0.0658% (0.06 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 14.66 +/- 1.12 0.000% * 0.1955% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 92 15.19 +/- 1.07 0.000% * 0.1701% (0.15 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 15.85 +/- 1.17 0.000% * 0.1837% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 92 20.02 +/- 1.76 0.000% * 0.4606% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 19.44 +/- 1.62 0.000% * 0.1776% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 20 - QG LYS+ 92 23.41 +/- 0.93 0.000% * 0.5740% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 21.50 +/- 3.36 0.000% * 0.1597% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 23.66 +/- 1.18 0.000% * 0.3489% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 18.11 +/- 2.14 0.000% * 0.0473% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 22.68 +/- 3.29 0.000% * 0.0971% (0.09 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 25.27 +/- 2.29 0.000% * 0.1776% (0.16 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 28.50 +/- 1.90 0.000% * 0.2579% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 23.32 +/- 2.34 0.000% * 0.0494% (0.04 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 26.88 +/- 4.15 0.000% * 0.0494% (0.04 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 29.68 +/- 3.18 0.000% * 0.0717% (0.06 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.85, support = 5.17, residual support = 172.8: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 89.060% * 97.9865% (0.85 5.17 172.84) = 99.967% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.49 +/- 0.05 10.894% * 0.2655% (0.60 0.02 172.84) = 0.033% QG2 THR 10 - HB2 LYS+ 20 6.71 +/- 0.23 0.029% * 0.1248% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LYS+ 20 8.12 +/- 0.44 0.010% * 0.2954% (0.66 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LYS+ 20 10.42 +/- 1.13 0.002% * 0.3353% (0.75 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LYS+ 20 9.81 +/- 0.73 0.003% * 0.2188% (0.49 0.02 0.02) = 0.000% HB3 LEU 68 - HB2 LYS+ 20 11.30 +/- 0.26 0.001% * 0.2954% (0.66 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 14.68 +/- 1.18 0.000% * 0.3466% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 13.11 +/- 0.34 0.001% * 0.1318% (0.30 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 6.99, residual support = 172.8: O T HA LYS+ 20 - HB2 LYS+ 20 2.92 +/- 0.05 99.932% * 95.9642% (0.36 6.99 172.84) = 100.000% kept HA PRO 23 - HB2 LYS+ 20 11.16 +/- 0.15 0.033% * 0.4590% (0.60 0.02 0.02) = 0.000% HB THR 11 - HB2 LYS+ 20 12.41 +/- 0.34 0.017% * 0.6667% (0.87 0.02 0.02) = 0.000% HA THR 14 - HB2 LYS+ 20 14.78 +/- 0.72 0.006% * 0.4590% (0.60 0.02 0.02) = 0.000% HA THR 62 - HB2 LYS+ 20 16.58 +/- 0.55 0.003% * 0.2279% (0.30 0.02 0.02) = 0.000% HA THR 41 - HB2 LYS+ 20 16.61 +/- 0.86 0.003% * 0.1170% (0.15 0.02 0.02) = 0.000% HA SER 45 - HB2 LYS+ 20 19.01 +/- 0.29 0.001% * 0.2508% (0.33 0.02 0.02) = 0.000% HA ASP- 90 - HB2 LYS+ 20 21.27 +/- 1.04 0.001% * 0.3253% (0.42 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 17.49 +/- 0.42 0.002% * 0.0904% (0.12 0.02 0.02) = 0.000% T HA ASP- 93 - HB2 LYS+ 20 24.71 +/- 0.72 0.000% * 0.6321% (0.82 0.02 0.02) = 0.000% HA PHE 91 - HB2 LYS+ 20 21.60 +/- 0.76 0.001% * 0.2279% (0.30 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 20 27.85 +/- 1.91 0.000% * 0.5796% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 6.93, residual support = 172.8: O T HA LYS+ 20 - HB3 LYS+ 20 2.77 +/- 0.06 99.927% * 95.9309% (0.36 6.93 172.84) = 100.000% kept HA PRO 23 - HB3 LYS+ 20 9.68 +/- 0.07 0.056% * 0.4628% (0.60 0.02 0.02) = 0.000% HB THR 11 - HB3 LYS+ 20 13.79 +/- 0.41 0.007% * 0.6722% (0.87 0.02 0.02) = 0.000% T HA THR 14 - HB3 LYS+ 20 16.32 +/- 0.72 0.003% * 0.4628% (0.60 0.02 0.02) = 0.000% HA THR 62 - HB3 LYS+ 20 16.07 +/- 0.56 0.003% * 0.2298% (0.30 0.02 0.02) = 0.000% HA THR 41 - HB3 LYS+ 20 16.80 +/- 0.94 0.002% * 0.1180% (0.15 0.02 0.02) = 0.000% HA SER 45 - HB3 LYS+ 20 19.18 +/- 0.27 0.001% * 0.2529% (0.33 0.02 0.02) = 0.000% HA ASP- 90 - HB3 LYS+ 20 22.48 +/- 1.06 0.000% * 0.3279% (0.42 0.02 0.02) = 0.000% T HA ASP- 93 - HB3 LYS+ 20 25.43 +/- 0.75 0.000% * 0.6373% (0.82 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 18.93 +/- 0.41 0.001% * 0.0912% (0.12 0.02 0.02) = 0.000% HA PHE 91 - HB3 LYS+ 20 22.55 +/- 0.78 0.000% * 0.2298% (0.30 0.02 0.02) = 0.000% HA MET 96 - HB3 LYS+ 20 28.31 +/- 2.03 0.000% * 0.5844% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.235, support = 5.96, residual support = 172.4: O T HA LYS+ 20 - HG2 LYS+ 20 3.43 +/- 0.31 52.098% * 88.5738% (0.24 5.97 172.84) = 99.724% kept HA PHE 91 - QG LYS+ 92 4.38 +/- 0.56 15.032% * 0.3645% (0.29 0.02 2.63) = 0.118% HA ASP- 93 - QG LYS+ 92 4.94 +/- 0.70 8.465% * 0.4920% (0.39 0.02 4.35) = 0.090% HA PRO 23 - QG LYS+ 21 5.95 +/- 0.61 2.492% * 0.4772% (0.38 0.02 0.02) = 0.026% HA LYS+ 20 - QG LYS+ 21 5.57 +/- 0.15 2.933% * 0.3442% (0.27 0.02 101.03) = 0.022% HA TYR 100 - QG LYS+ 99 4.28 +/- 0.27 14.979% * 0.0354% (0.03 0.02 5.86) = 0.011% HA THR 41 - QG LYS+ 99 10.53 +/- 3.37 2.667% * 0.0611% (0.05 0.02 0.02) = 0.004% HA ASP- 90 - QG LYS+ 92 7.42 +/- 0.79 0.685% * 0.1790% (0.14 0.02 0.02) = 0.003% HA MET 96 - QG LYS+ 92 11.07 +/- 1.23 0.068% * 0.4164% (0.33 0.02 0.02) = 0.001% HA MET 96 - QG LYS+ 99 9.84 +/- 1.57 0.181% * 0.1158% (0.09 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 92 11.76 +/- 1.54 0.050% * 0.3905% (0.31 0.02 0.02) = 0.000% HA PRO 23 - HG2 LYS+ 20 11.82 +/- 0.31 0.033% * 0.4111% (0.33 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 99 12.19 +/- 2.95 0.108% * 0.1086% (0.09 0.02 0.02) = 0.000% HB THR 11 - HG2 LYS+ 20 12.27 +/- 0.51 0.027% * 0.4111% (0.33 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 92 14.55 +/- 1.00 0.010% * 0.5773% (0.46 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 99 12.90 +/- 2.42 0.042% * 0.1368% (0.11 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 99 16.20 +/- 3.31 0.013% * 0.1606% (0.13 0.02 0.02) = 0.000% HA THR 14 - HG2 LYS+ 20 14.75 +/- 0.80 0.009% * 0.2055% (0.16 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 92 17.43 +/- 3.60 0.014% * 0.1274% (0.10 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 92 16.01 +/- 1.30 0.006% * 0.2886% (0.23 0.02 0.02) = 0.000% HA THR 41 - HG2 LYS+ 20 14.85 +/- 0.94 0.009% * 0.1564% (0.12 0.02 0.02) = 0.000% HB THR 11 - QG LYS+ 21 17.95 +/- 0.25 0.003% * 0.4772% (0.38 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 99 17.23 +/- 4.11 0.015% * 0.0803% (0.06 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 92 16.47 +/- 1.33 0.005% * 0.2196% (0.17 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 99 16.04 +/- 2.40 0.009% * 0.1014% (0.08 0.02 0.02) = 0.000% HA SER 45 - HG2 LYS+ 20 17.96 +/- 0.50 0.003% * 0.2780% (0.22 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 19.70 +/- 4.85 0.020% * 0.0314% (0.02 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 92 17.48 +/- 2.50 0.005% * 0.1127% (0.09 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 16.26 +/- 0.87 0.005% * 0.0803% (0.06 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 21 19.72 +/- 0.77 0.002% * 0.2385% (0.19 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 17.17 +/- 3.01 0.007% * 0.0498% (0.04 0.02 0.02) = 0.000% HA PHE 91 - HG2 LYS+ 20 21.58 +/- 0.73 0.001% * 0.2595% (0.21 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 21 20.94 +/- 1.09 0.001% * 0.1815% (0.14 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 18.79 +/- 0.39 0.002% * 0.0932% (0.07 0.02 0.02) = 0.000% HA SER 45 - QG LYS+ 21 23.12 +/- 0.29 0.001% * 0.3227% (0.26 0.02 0.02) = 0.000% T HA ASP- 93 - HG2 LYS+ 20 24.14 +/- 0.84 0.000% * 0.3503% (0.28 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 92 25.29 +/- 1.01 0.000% * 0.4164% (0.33 0.02 0.02) = 0.000% HA ASP- 90 - HG2 LYS+ 20 21.44 +/- 1.18 0.001% * 0.1275% (0.10 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 21 25.86 +/- 0.82 0.000% * 0.3012% (0.24 0.02 0.02) = 0.000% HA LYS+ 20 - QG LYS+ 99 23.64 +/- 3.38 0.001% * 0.1158% (0.09 0.02 0.02) = 0.000% HA MET 96 - HG2 LYS+ 20 26.74 +/- 2.01 0.000% * 0.2966% (0.24 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 92 29.76 +/- 1.89 0.000% * 0.5773% (0.46 0.02 0.02) = 0.000% HA ASP- 93 - QG LYS+ 21 28.73 +/- 0.77 0.000% * 0.4066% (0.32 0.02 0.02) = 0.000% HA TYR 100 - HG2 LYS+ 20 24.77 +/- 3.06 0.001% * 0.0907% (0.07 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 25.63 +/- 0.93 0.000% * 0.1479% (0.12 0.02 0.02) = 0.000% HA MET 96 - QG LYS+ 21 31.35 +/- 1.93 0.000% * 0.3442% (0.27 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 99 29.09 +/- 4.17 0.000% * 0.1606% (0.13 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 29.33 +/- 2.98 0.000% * 0.1053% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0219, support = 1.45, residual support = 5.86: HB3 TYR 100 - QG LYS+ 99 3.38 +/- 0.19 99.636% * 62.4885% (0.02 1.45 5.86) = 99.975% kept HB2 ASP- 83 - QG LYS+ 99 10.74 +/- 2.28 0.270% * 2.9300% (0.07 0.02 0.02) = 0.013% HB2 ASP- 83 - QG LYS+ 92 12.30 +/- 1.19 0.052% * 10.5333% (0.27 0.02 0.02) = 0.009% HB2 ASP- 83 - HG2 LYS+ 20 15.28 +/- 0.98 0.014% * 7.5007% (0.19 0.02 0.02) = 0.002% HB3 TYR 100 - QG LYS+ 92 17.06 +/- 3.41 0.026% * 3.0891% (0.08 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 21 21.44 +/- 0.74 0.002% * 8.7057% (0.22 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 LYS+ 20 23.80 +/- 3.65 0.001% * 2.1997% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 28.45 +/- 3.75 0.000% * 2.5531% (0.07 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 3.57, residual support = 17.1: HG12 ILE 9 - HB2 LYS+ 20 2.82 +/- 0.25 99.011% * 96.7236% (0.69 3.57 17.07) = 99.994% kept QG2 THR 10 - HB2 LYS+ 20 6.71 +/- 0.23 0.627% * 0.6310% (0.81 0.02 0.02) = 0.004% QD LYS+ 21 - HB2 LYS+ 20 7.55 +/- 0.22 0.324% * 0.5866% (0.75 0.02 101.03) = 0.002% QD LYS+ 32 - HB2 LYS+ 20 12.82 +/- 0.43 0.013% * 0.6703% (0.86 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 LYS+ 20 12.56 +/- 0.33 0.015% * 0.3292% (0.42 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB2 LYS+ 20 14.79 +/- 0.38 0.006% * 0.4102% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 20 15.52 +/- 0.47 0.004% * 0.2663% (0.34 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 20 63.13 +/- 5.85 0.000% * 0.3829% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.357, support = 5.41, residual support = 172.7: O T HD3 LYS+ 20 - HB3 LYS+ 20 2.97 +/- 0.38 85.020% * 95.4032% (0.36 5.41 172.84) = 99.938% kept HG12 ILE 9 - HB3 LYS+ 20 4.17 +/- 0.22 13.753% * 0.2926% (0.30 0.02 17.07) = 0.050% QD LYS+ 21 - HB3 LYS+ 20 6.57 +/- 0.25 0.897% * 0.8278% (0.84 0.02 101.03) = 0.009% QG2 THR 10 - HB3 LYS+ 20 7.94 +/- 0.29 0.273% * 0.7821% (0.79 0.02 0.02) = 0.003% QD LYS+ 32 - HB3 LYS+ 20 12.21 +/- 0.39 0.022% * 0.6868% (0.70 0.02 0.02) = 0.000% HG LEU 61 - HB3 LYS+ 20 12.22 +/- 0.60 0.021% * 0.3526% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.66 +/- 0.34 0.005% * 0.3927% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LYS+ 20 15.20 +/- 0.40 0.006% * 0.2647% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 20 15.36 +/- 0.37 0.005% * 0.1697% (0.17 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LYS+ 20 63.59 +/- 5.97 0.000% * 0.8278% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1417 (0.86, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.595, support = 2.53, residual support = 17.1: QD1 ILE 9 - HB2 LYS+ 20 2.40 +/- 0.52 89.953% * 93.0971% (0.60 2.54 17.07) = 99.933% kept QD1 LEU 7 - HB2 LYS+ 20 4.82 +/- 0.49 3.300% * 0.8562% (0.69 0.02 17.13) = 0.034% QG2 ILE 79 - HB2 LYS+ 20 4.29 +/- 0.32 4.575% * 0.2973% (0.24 0.02 0.02) = 0.016% QG2 ILE 9 - HB2 LYS+ 20 4.84 +/- 0.24 1.908% * 0.6054% (0.49 0.02 17.07) = 0.014% QD1 LEU 68 - HB2 LYS+ 20 7.88 +/- 0.34 0.124% * 0.9871% (0.80 0.02 0.02) = 0.001% T QD1 LEU 50 - HB2 LYS+ 20 9.24 +/- 1.08 0.065% * 1.0319% (0.84 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LYS+ 20 9.50 +/- 1.51 0.050% * 1.0319% (0.84 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LYS+ 20 10.55 +/- 0.40 0.019% * 0.5626% (0.46 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 20 15.23 +/- 1.10 0.002% * 0.6485% (0.53 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 20 14.99 +/- 0.61 0.003% * 0.1873% (0.15 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LYS+ 20 16.39 +/- 0.55 0.001% * 0.3300% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LYS+ 20 47.77 +/- 5.04 0.000% * 0.3647% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.146, support = 4.53, residual support = 112.1: O HB2 LYS+ 20 - HA LYS+ 20 2.92 +/- 0.05 65.948% * 41.8469% (0.23 6.99 172.84) = 64.851% kept O HG2 LYS+ 20 - HA LYS+ 20 3.43 +/- 0.31 27.459% * 54.4549% (0.34 5.97 172.84) = 35.138% HB3 LYS+ 21 - HA LYS+ 20 4.36 +/- 0.26 6.390% * 0.0741% (0.14 0.02 101.03) = 0.011% QG2 THR 10 - HA LYS+ 20 8.78 +/- 0.21 0.091% * 0.1746% (0.33 0.02 0.02) = 0.000% HB3 LEU 35 - HA LYS+ 20 10.14 +/- 0.29 0.039% * 0.1868% (0.35 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA ASP- 93 10.66 +/- 1.88 0.063% * 0.1084% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 17.24 +/- 0.67 0.002% * 0.3448% (0.65 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 93 18.29 +/- 0.94 0.001% * 0.3689% (0.70 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 15.65 +/- 0.45 0.003% * 0.1198% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 20 17.40 +/- 0.87 0.002% * 0.1906% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 93 23.85 +/- 2.01 0.000% * 0.3764% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 93 24.14 +/- 0.84 0.000% * 0.3600% (0.68 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 93 23.85 +/- 2.05 0.000% * 0.2366% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA ASP- 93 24.71 +/- 0.72 0.000% * 0.2366% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 20 19.53 +/- 0.44 0.001% * 0.0549% (0.10 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 32.74 +/- 7.74 0.000% * 0.1084% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA ASP- 93 31.12 +/- 0.71 0.000% * 0.1464% (0.28 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 38.14 +/- 5.59 0.000% * 0.0549% (0.10 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 59.82 +/- 8.54 0.000% * 0.3689% (0.70 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 20 69.28 +/- 6.07 0.000% * 0.1868% (0.35 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.129, support = 3.62, residual support = 87.3: O T HG3 LYS+ 20 - HA LYS+ 20 2.64 +/- 0.31 58.367% * 40.8852% (0.26 7.17 172.84) = 50.485% kept O T HB3 LYS+ 20 - HA LYS+ 20 2.77 +/- 0.06 41.544% * 56.3358% (0.36 6.93 172.84) = 49.514% QG2 THR 10 - HA LYS+ 20 8.78 +/- 0.21 0.041% * 0.0536% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA LYS+ 20 10.50 +/- 0.50 0.014% * 0.1268% (0.28 0.02 0.02) = 0.000% QG2 THR 14 - HA LYS+ 20 11.80 +/- 1.02 0.008% * 0.1439% (0.32 0.02 0.02) = 0.000% QG2 THR 11 - HA ASP- 93 12.22 +/- 0.88 0.006% * 0.1855% (0.42 0.02 0.02) = 0.000% QG2 THR 11 - HA LYS+ 20 11.65 +/- 0.71 0.008% * 0.0939% (0.21 0.02 0.02) = 0.000% HB3 LEU 68 - HA LYS+ 20 12.41 +/- 0.16 0.005% * 0.1268% (0.28 0.02 0.02) = 0.000% QG2 THR 14 - HA ASP- 93 15.59 +/- 1.24 0.001% * 0.2843% (0.64 0.02 0.02) = 0.000% QG2 THR 2 - HA LYS+ 20 14.31 +/- 1.08 0.002% * 0.1488% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 14.72 +/- 0.36 0.002% * 0.0566% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 17.24 +/- 0.67 0.001% * 0.1058% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ASP- 93 22.26 +/- 1.18 0.000% * 0.2504% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA ASP- 93 20.31 +/- 1.37 0.000% * 0.1118% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HA ASP- 93 25.43 +/- 0.75 0.000% * 0.3212% (0.72 0.02 0.02) = 0.000% T HG3 LYS+ 20 - HA ASP- 93 24.92 +/- 0.60 0.000% * 0.2251% (0.50 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 27.89 +/- 1.70 0.000% * 0.2504% (0.56 0.02 0.02) = 0.000% QG2 THR 2 - HA ASP- 93 31.93 +/- 1.58 0.000% * 0.2939% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1420 (1.76, 4.51, 54.16 ppm): 24 chemical-shift based assignments, quality = 0.14, support = 6.92, residual support = 172.8: T HD2 LYS+ 20 - HA LYS+ 20 2.10 +/- 0.17 99.955% * 85.9711% (0.14 6.92 172.84) = 100.000% kept QG2 THR 10 - HA LYS+ 20 8.78 +/- 0.21 0.022% * 0.1989% (0.11 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 20 10.79 +/- 0.38 0.006% * 0.6266% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LYS+ 20 10.53 +/- 0.24 0.007% * 0.4810% (0.27 0.02 0.02) = 0.000% HB2 LEU 37 - HA LYS+ 20 11.82 +/- 0.79 0.004% * 0.3485% (0.20 0.02 0.02) = 0.000% QD1 LEU 71 - HA LYS+ 20 14.26 +/- 1.32 0.001% * 0.6493% (0.36 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 20 16.34 +/- 0.58 0.001% * 0.5062% (0.28 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 20 16.13 +/- 0.45 0.001% * 0.3750% (0.21 0.02 0.02) = 0.000% HB2 LEU 61 - HA ASP- 93 18.36 +/- 1.80 0.000% * 0.7406% (0.42 0.02 0.02) = 0.000% QB ARG+ 78 - HA ASP- 93 20.33 +/- 1.07 0.000% * 1.2374% (0.70 0.02 0.02) = 0.000% QG2 THR 10 - HA ASP- 93 17.24 +/- 0.67 0.000% * 0.3927% (0.22 0.02 0.02) = 0.000% QB GLU- 3 - HA LYS+ 20 13.95 +/- 0.26 0.001% * 0.1022% (0.06 0.02 0.02) = 0.000% QD1 LEU 71 - HA ASP- 93 21.42 +/- 1.82 0.000% * 1.2822% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 20 17.97 +/- 0.31 0.000% * 0.3979% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 93 22.67 +/- 2.10 0.000% * 0.7858% (0.44 0.02 0.02) = 0.000% HB2 LEU 37 - HA ASP- 93 22.16 +/- 1.10 0.000% * 0.6882% (0.39 0.02 0.02) = 0.000% QB LYS+ 109 - HA ASP- 93 32.03 +/- 7.64 0.000% * 1.2624% (0.71 0.02 0.02) = 0.000% HB3 LEU 71 - HA ASP- 93 24.87 +/- 2.15 0.000% * 0.9997% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA ASP- 93 26.00 +/- 1.13 0.000% * 0.9499% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 21.48 +/- 0.21 0.000% * 0.2260% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 20 - HA ASP- 93 26.86 +/- 0.69 0.000% * 0.4910% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA ASP- 93 29.53 +/- 2.30 0.000% * 0.4462% (0.25 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 20 37.78 +/- 5.53 0.000% * 0.6393% (0.36 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 32.60 +/- 1.33 0.000% * 0.2018% (0.11 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.64, residual support = 47.1: T QE TYR 22 - HB2 LYS+ 20 3.14 +/- 0.10 100.000% *100.0000% (0.72 5.64 47.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 10.0, residual support = 101.0: HN LYS+ 21 - HB2 LYS+ 20 4.51 +/- 0.02 100.000% *100.0000% (0.84 10.00 101.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 8.66, residual support = 172.8: O HN LYS+ 20 - HB2 LYS+ 20 2.82 +/- 0.07 99.966% * 99.8005% (0.84 8.66 172.84) = 100.000% kept HN LYS+ 32 - HB2 LYS+ 20 10.70 +/- 0.18 0.034% * 0.1995% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.75, residual support = 47.1: T QE TYR 22 - HB3 LYS+ 20 2.05 +/- 0.11 100.000% *100.0000% (0.73 6.75 47.13) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 10.0, residual support = 101.0: HN LYS+ 21 - HB3 LYS+ 20 3.56 +/- 0.09 100.000% *100.0000% (0.87 10.00 101.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 8.66, residual support = 172.8: O HN LYS+ 20 - HB3 LYS+ 20 3.61 +/- 0.09 99.735% * 99.8004% (0.84 8.66 172.84) = 99.999% kept HN LYS+ 32 - HB3 LYS+ 20 9.74 +/- 0.14 0.265% * 0.1996% (0.73 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.351, support = 7.78, residual support = 172.6: HN LYS+ 20 - HG2 LYS+ 20 4.85 +/- 0.29 70.671% * 98.3889% (0.35 7.79 172.84) = 99.878% kept HN LYS+ 20 - QG LYS+ 21 5.75 +/- 0.43 28.012% * 0.2931% (0.41 0.02 101.03) = 0.118% HN LYS+ 32 - HG2 LYS+ 20 9.99 +/- 0.64 1.038% * 0.2186% (0.30 0.02 0.02) = 0.003% HN LYS+ 32 - QG LYS+ 21 12.98 +/- 0.37 0.201% * 0.2537% (0.35 0.02 0.02) = 0.001% HN LYS+ 32 - QG LYS+ 99 20.07 +/- 4.41 0.054% * 0.0854% (0.12 0.02 0.02) = 0.000% HN LYS+ 32 - QG LYS+ 92 20.97 +/- 1.74 0.013% * 0.3070% (0.43 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 92 24.59 +/- 1.20 0.004% * 0.3547% (0.49 0.02 0.02) = 0.000% HN LYS+ 20 - QG LYS+ 99 24.37 +/- 3.06 0.006% * 0.0987% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 7.75, residual support = 105.7: HN LYS+ 21 - QG LYS+ 21 4.03 +/- 0.09 76.734% * 99.3831% (0.42 7.76 105.73) = 99.933% kept HN LYS+ 21 - HG2 LYS+ 20 4.93 +/- 0.21 23.263% * 0.2207% (0.36 0.02 101.03) = 0.067% HN LYS+ 21 - QG LYS+ 92 26.72 +/- 1.13 0.001% * 0.3100% (0.51 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 99 24.90 +/- 3.53 0.002% * 0.0862% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 8.44, residual support = 101.0: HN LYS+ 21 - HG3 LYS+ 20 4.53 +/- 0.24 100.000% *100.0000% (0.78 8.44 101.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 8.9, residual support = 172.8: HN LYS+ 20 - HG3 LYS+ 20 4.19 +/- 0.31 99.670% * 99.7831% (0.81 8.90 172.84) = 99.999% kept HN LYS+ 32 - HG3 LYS+ 20 11.37 +/- 0.48 0.330% * 0.2169% (0.78 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 6.92, residual support = 172.8: T HA LYS+ 20 - HD2 LYS+ 20 2.10 +/- 0.17 99.988% * 89.8401% (0.15 6.92 172.84) = 100.000% kept HA PRO 23 - HD2 LYS+ 20 10.10 +/- 0.48 0.010% * 0.5744% (0.34 0.02 0.02) = 0.000% HB THR 11 - HD2 LYS+ 20 14.93 +/- 0.46 0.001% * 1.4606% (0.86 0.02 0.02) = 0.000% HA THR 14 - HD2 LYS+ 20 17.17 +/- 0.86 0.000% * 1.6250% (0.96 0.02 0.02) = 0.000% HA THR 62 - HD2 LYS+ 20 17.81 +/- 0.84 0.000% * 1.1566% (0.68 0.02 0.02) = 0.000% HA ALA 13 - HD2 LYS+ 20 20.13 +/- 0.53 0.000% * 0.6319% (0.37 0.02 0.02) = 0.000% HA ASP- 90 - HD2 LYS+ 20 24.20 +/- 1.15 0.000% * 1.4064% (0.83 0.02 0.02) = 0.000% T HA ASP- 93 - HD2 LYS+ 20 26.86 +/- 0.69 0.000% * 1.6250% (0.96 0.02 0.02) = 0.000% HA MET 96 - HD2 LYS+ 20 29.23 +/- 1.94 0.000% * 1.6800% (0.99 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.308, support = 6.21, residual support = 172.8: HA LYS+ 20 - HD3 LYS+ 20 3.37 +/- 0.26 99.841% * 94.0352% (0.31 6.21 172.84) = 99.999% kept HA PRO 23 - HD3 LYS+ 20 10.53 +/- 0.71 0.115% * 0.5559% (0.56 0.02 0.02) = 0.001% HB THR 11 - HD3 LYS+ 20 14.38 +/- 0.67 0.020% * 0.9731% (0.99 0.02 0.02) = 0.000% HA THR 14 - HD3 LYS+ 20 16.83 +/- 0.89 0.008% * 0.7862% (0.80 0.02 0.02) = 0.000% HA THR 62 - HD3 LYS+ 20 16.74 +/- 0.71 0.008% * 0.4402% (0.45 0.02 0.02) = 0.000% HA SER 45 - HD3 LYS+ 20 19.01 +/- 0.65 0.004% * 0.2730% (0.28 0.02 0.02) = 0.000% HA ASP- 90 - HD3 LYS+ 20 23.51 +/- 1.26 0.001% * 0.5955% (0.60 0.02 0.02) = 0.000% HA ALA 13 - HD3 LYS+ 20 19.62 +/- 0.65 0.003% * 0.1943% (0.20 0.02 0.02) = 0.000% HA ASP- 93 - HD3 LYS+ 20 25.69 +/- 0.77 0.001% * 0.9731% (0.99 0.02 0.02) = 0.000% HA MET 96 - HD3 LYS+ 20 27.87 +/- 1.97 0.000% * 0.9288% (0.94 0.02 0.02) = 0.000% HA PHE 91 - HD3 LYS+ 20 23.45 +/- 0.82 0.001% * 0.2448% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 0.0121, residual support = 0.0121: HB2 ASP- 83 - HD3 LYS+ 20 16.63 +/- 1.14 19.968% * 50.2459% (0.98 0.02 0.02) = 60.616% kept HE3 LYS+ 33 - HD3 LYS+ 20 13.11 +/- 0.37 77.339% * 6.9374% (0.13 0.02 0.02) = 32.416% HB3 TYR 100 - HD3 LYS+ 20 24.54 +/- 3.96 2.694% * 42.8167% (0.83 0.02 0.02) = 6.968% Distance limit 5.16 A violated in 20 structures by 11.47 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 5.31, residual support = 172.8: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 99.976% * 98.1914% (0.98 5.31 172.84) = 100.000% kept HD2 LYS+ 34 - HD3 LYS+ 20 7.47 +/- 0.39 0.018% * 0.0511% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HD3 LYS+ 20 9.67 +/- 0.37 0.004% * 0.0988% (0.26 0.02 0.02) = 0.000% QB ARG+ 78 - HD3 LYS+ 20 12.02 +/- 0.46 0.001% * 0.1164% (0.31 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 14.02 +/- 0.67 0.000% * 0.2883% (0.76 0.02 0.02) = 0.000% T HB2 LEU 61 - HD3 LYS+ 20 14.65 +/- 0.61 0.000% * 0.3739% (0.99 0.02 0.02) = 0.000% QD1 LEU 71 - HD3 LYS+ 20 13.30 +/- 1.45 0.001% * 0.1416% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 LYS+ 20 18.06 +/- 0.49 0.000% * 0.1875% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 20.19 +/- 0.39 0.000% * 0.3641% (0.96 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 15.53 +/- 0.66 0.000% * 0.0582% (0.15 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 36.96 +/- 5.71 0.000% * 0.1287% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.30, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 4.57, residual support = 172.8: O HG2 LYS+ 20 - HD3 LYS+ 20 2.42 +/- 0.23 99.189% * 90.0572% (0.25 4.57 172.84) = 99.989% kept HB3 LYS+ 21 - HD3 LYS+ 20 6.38 +/- 0.60 0.487% * 1.2655% (0.80 0.02 101.03) = 0.007% QG LYS+ 21 - HD3 LYS+ 20 7.23 +/- 0.60 0.215% * 1.3201% (0.83 0.02 101.03) = 0.003% HB3 LEU 31 - HD3 LYS+ 20 8.59 +/- 0.33 0.060% * 1.0856% (0.68 0.02 0.02) = 0.001% QG2 THR 10 - HD3 LYS+ 20 9.67 +/- 0.37 0.028% * 1.2841% (0.81 0.02 0.02) = 0.000% HG13 ILE 79 - HD3 LYS+ 20 10.65 +/- 0.51 0.016% * 0.5391% (0.34 0.02 0.02) = 0.000% HG12 ILE 48 - HD3 LYS+ 20 13.74 +/- 1.30 0.004% * 1.5804% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 58 - HD3 LYS+ 20 17.89 +/- 1.03 0.001% * 0.3128% (0.20 0.02 0.02) = 0.000% QG LYS+ 92 - HD3 LYS+ 20 24.32 +/- 0.92 0.000% * 1.5769% (0.99 0.02 0.02) = 0.000% QG LYS+ 99 - HD3 LYS+ 20 21.78 +/- 3.54 0.000% * 0.5391% (0.34 0.02 0.02) = 0.000% QB ALA 116 - HD3 LYS+ 20 52.30 +/- 5.79 0.000% * 0.4394% (0.28 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.761, support = 5.41, residual support = 172.7: O T HB3 LYS+ 20 - HD3 LYS+ 20 2.97 +/- 0.38 46.566% * 97.7941% (0.76 5.41 172.84) = 99.890% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.88 +/- 0.18 53.362% * 0.0936% (0.20 0.02 172.84) = 0.110% QG2 THR 10 - HD3 LYS+ 20 9.67 +/- 0.37 0.037% * 0.1685% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 78 - HD3 LYS+ 20 11.83 +/- 0.53 0.011% * 0.4636% (0.98 0.02 0.02) = 0.000% QG2 THR 14 - HD3 LYS+ 20 12.19 +/- 0.99 0.011% * 0.4366% (0.92 0.02 0.02) = 0.000% HB3 LEU 68 - HD3 LYS+ 20 11.97 +/- 0.52 0.010% * 0.4636% (0.98 0.02 0.02) = 0.000% QG2 THR 2 - HD3 LYS+ 20 15.19 +/- 1.08 0.003% * 0.4242% (0.89 0.02 0.02) = 0.000% HG2 ARG+ 74 - HD3 LYS+ 20 16.89 +/- 0.86 0.001% * 0.0828% (0.17 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 39.71 +/- 5.91 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.79, 1.12, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 6.0, residual support = 172.8: O HD2 LYS+ 20 - HB3 LYS+ 20 2.71 +/- 0.33 99.762% * 98.5425% (0.60 6.00 172.84) = 100.000% kept QG2 THR 10 - HB3 LYS+ 20 7.94 +/- 0.29 0.208% * 0.1101% (0.20 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LYS+ 20 13.22 +/- 0.29 0.009% * 0.4524% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 LYS+ 20 13.40 +/- 0.41 0.008% * 0.2328% (0.42 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LYS+ 20 13.35 +/- 0.27 0.009% * 0.1192% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 15.66 +/- 0.34 0.003% * 0.1958% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 20 19.06 +/- 0.23 0.001% * 0.3472% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 9.11, residual support = 101.0: HN LYS+ 21 - HD2 LYS+ 20 2.52 +/- 0.31 100.000% *100.0000% (0.92 9.11 101.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 7.8, residual support = 101.0: HN LYS+ 21 - HD3 LYS+ 20 3.88 +/- 0.50 100.000% *100.0000% (0.92 7.80 101.03) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 6.47, residual support = 40.7: HA ASP- 6 - HA LYS+ 21 2.53 +/- 0.10 99.701% * 99.2466% (0.67 6.47 40.74) = 99.999% kept HA GLU- 19 - HA LYS+ 21 6.70 +/- 0.06 0.297% * 0.3700% (0.81 0.02 2.81) = 0.001% HA ILE 48 - HA LYS+ 21 14.85 +/- 0.26 0.002% * 0.3834% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.48, 5.38, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.811, support = 5.18, residual support = 105.7: O T HB2 LYS+ 21 - HA LYS+ 21 2.85 +/- 0.23 99.699% * 98.5427% (0.81 5.18 105.73) = 99.999% kept HG12 ILE 9 - HA LYS+ 21 8.14 +/- 0.19 0.198% * 0.1919% (0.41 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 10.22 +/- 0.23 0.051% * 0.3832% (0.82 0.02 0.02) = 0.000% HG12 ILE 79 - HA LYS+ 21 10.81 +/- 0.69 0.040% * 0.1919% (0.41 0.02 0.02) = 0.000% QG LYS+ 33 - HA LYS+ 21 14.23 +/- 0.26 0.007% * 0.3157% (0.67 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA LYS+ 21 19.16 +/- 0.35 0.001% * 0.2708% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 16.71 +/- 0.23 0.003% * 0.1037% (0.22 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.29, 5.38, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 5.17, residual support = 105.6: O T QG LYS+ 21 - HA LYS+ 21 2.26 +/- 0.18 74.686% * 97.7755% (0.81 5.18 105.73) = 99.918% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.75 +/- 0.19 25.289% * 0.2373% (0.51 0.02 105.73) = 0.082% HB3 LEU 31 - HA LYS+ 21 9.99 +/- 0.28 0.011% * 0.3394% (0.73 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 21 10.22 +/- 0.23 0.009% * 0.3130% (0.67 0.02 0.02) = 0.000% HG13 ILE 79 - HA LYS+ 21 11.50 +/- 0.43 0.005% * 0.2058% (0.44 0.02 0.02) = 0.000% HG12 ILE 48 - HA LYS+ 21 16.15 +/- 1.16 0.001% * 0.3701% (0.80 0.02 0.02) = 0.000% T QG LYS+ 92 - HA LYS+ 21 27.12 +/- 1.42 0.000% * 0.3776% (0.81 0.02 0.02) = 0.000% T QG LYS+ 99 - HA LYS+ 21 26.44 +/- 3.47 0.000% * 0.2058% (0.44 0.02 0.02) = 0.000% QB ALA 116 - HA LYS+ 21 55.64 +/- 5.81 0.000% * 0.1754% (0.38 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.64, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.211, support = 0.0147, residual support = 0.0147: QD1 LEU 31 - HA LYS+ 21 5.79 +/- 0.11 86.047% * 21.4252% (0.29 0.02 0.02) = 73.675% kept QB ALA 24 - HA LYS+ 21 7.92 +/- 0.16 13.321% * 48.0016% (0.64 0.02 0.02) = 25.554% QD1 ILE 48 - HA LYS+ 21 13.42 +/- 0.89 0.632% * 30.5732% (0.41 0.02 0.02) = 0.772% Distance limit 5.50 A violated in 19 structures by 0.29 A, eliminated. Peak unassigned. Peak 1444 (1.31, 1.48, 34.75 ppm): 12 chemical-shift based assignments, quality = 0.756, support = 3.0, residual support = 105.7: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 86.318% * 96.6563% (0.76 3.00 105.73) = 99.939% kept O QG LYS+ 21 - HB2 LYS+ 21 2.40 +/- 0.13 13.666% * 0.3722% (0.44 0.02 105.73) = 0.061% HG2 LYS+ 20 - HB2 LYS+ 21 7.61 +/- 0.28 0.013% * 0.3200% (0.38 0.02 101.03) = 0.000% QG2 THR 10 - HB2 LYS+ 21 11.87 +/- 0.57 0.001% * 0.5455% (0.64 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 21 11.71 +/- 0.50 0.001% * 0.2703% (0.32 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 18.22 +/- 1.15 0.000% * 0.5896% (0.69 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 13.63 +/- 0.31 0.000% * 0.1014% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 13.89 +/- 0.46 0.000% * 0.1014% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 18.72 +/- 0.93 0.000% * 0.2703% (0.32 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 28.85 +/- 1.26 0.000% * 0.5702% (0.67 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 27.07 +/- 3.58 0.000% * 0.1014% (0.12 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 71.95 +/- 6.32 0.000% * 0.1014% (0.12 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.64, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.171, support = 0.013, residual support = 0.013: QD1 LEU 31 - HB2 LYS+ 21 7.23 +/- 0.34 80.246% * 21.4252% (0.26 0.02 0.02) = 64.937% kept QB ALA 24 - HB2 LYS+ 21 9.24 +/- 0.25 18.611% * 48.0016% (0.59 0.02 0.02) = 33.742% QD1 ILE 48 - HB2 LYS+ 21 14.92 +/- 0.92 1.144% * 30.5732% (0.38 0.02 0.02) = 1.321% Distance limit 5.50 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 1446 (0.65, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 0.0196, residual support = 0.0196: QD1 LEU 31 - HB3 LYS+ 21 7.48 +/- 0.24 98.258% * 49.5556% (0.72 0.02 0.02) = 98.227% kept QD1 ILE 48 - HB3 LYS+ 21 14.96 +/- 0.91 1.742% * 50.4444% (0.73 0.02 0.02) = 1.773% Distance limit 5.50 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 1447 (1.48, 1.31, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 3.0, residual support = 105.7: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 99.993% * 97.8700% (0.72 3.00 105.73) = 100.000% kept HG12 ILE 9 - HB3 LYS+ 21 9.14 +/- 0.42 0.005% * 0.1830% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LYS+ 21 11.49 +/- 0.39 0.001% * 0.6439% (0.71 0.02 0.02) = 0.000% HG12 ILE 79 - HB3 LYS+ 21 13.00 +/- 0.72 0.001% * 0.4780% (0.53 0.02 0.02) = 0.000% QG LYS+ 33 - HB3 LYS+ 21 14.93 +/- 0.35 0.000% * 0.3727% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 21.06 +/- 0.39 0.000% * 0.2951% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 19.34 +/- 0.32 0.000% * 0.1572% (0.17 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB3 LYS+ 21 22.59 +/- 0.94 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 17.09 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.398, support = 0.0107, residual support = 0.0107: HB2 ASP- 83 - HB2 LYS+ 21 22.70 +/- 0.85 18.593% * 48.5742% (0.74 0.02 0.02) = 53.487% kept HE3 LYS+ 33 - HB2 LYS+ 21 17.84 +/- 0.61 77.141% * 7.7660% (0.12 0.02 0.02) = 35.480% HB3 TYR 100 - HB2 LYS+ 21 30.36 +/- 4.15 4.267% * 43.6597% (0.67 0.02 0.02) = 11.033% Distance limit 5.50 A violated in 20 structures by 17.20 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 4.5, residual support = 40.7: HA ASP- 6 - HB2 LYS+ 21 5.05 +/- 0.60 92.973% * 99.4237% (0.76 4.50 40.74) = 99.981% kept HA GLU- 19 - HB2 LYS+ 21 7.81 +/- 0.68 6.953% * 0.2525% (0.44 0.02 2.81) = 0.019% HA ILE 48 - HB2 LYS+ 21 16.96 +/- 0.30 0.074% * 0.3238% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.18, residual support = 105.7: O T HA LYS+ 21 - HB2 LYS+ 21 2.85 +/- 0.23 99.789% * 99.6998% (0.76 5.18 105.73) = 99.999% kept HA TYR 5 - HB2 LYS+ 21 7.99 +/- 0.37 0.211% * 0.3002% (0.59 0.02 3.47) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 4.5, residual support = 40.7: HA ASP- 6 - HB3 LYS+ 21 4.83 +/- 0.32 91.119% * 99.4236% (0.72 4.50 40.74) = 99.975% kept HA GLU- 19 - HB3 LYS+ 21 7.19 +/- 0.57 8.828% * 0.2525% (0.41 0.02 2.81) = 0.025% T HA ILE 48 - HB3 LYS+ 21 16.88 +/- 0.24 0.053% * 0.3239% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.585, support = 5.18, residual support = 105.7: O T HA LYS+ 21 - HB3 LYS+ 21 2.75 +/- 0.19 99.832% * 99.8661% (0.58 5.18 105.73) = 100.000% kept HA TYR 5 - HB3 LYS+ 21 8.05 +/- 0.19 0.168% * 0.1339% (0.20 0.02 3.47) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) QG LYS+ 99 - QG LYS+ 99 (0.38) Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 5.18, residual support = 105.7: O T HA LYS+ 21 - QG LYS+ 21 2.26 +/- 0.18 99.447% * 98.9084% (0.68 5.18 105.73) = 99.999% kept HA TYR 5 - QG LYS+ 21 5.46 +/- 0.16 0.553% * 0.2050% (0.37 0.02 3.47) = 0.001% T HA LYS+ 21 - QG LYS+ 99 26.44 +/- 3.47 0.000% * 0.3058% (0.55 0.02 0.02) = 0.000% T HA LYS+ 21 - QG LYS+ 92 27.12 +/- 1.42 0.000% * 0.2711% (0.48 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 99 29.59 +/- 3.63 0.000% * 0.1642% (0.29 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 92 28.21 +/- 1.99 0.000% * 0.1455% (0.26 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 8.03, residual support = 40.7: HA ASP- 6 - QG LYS+ 21 3.32 +/- 0.32 99.186% * 98.1255% (0.56 8.03 40.74) = 99.998% kept HA GLU- 19 - QG LYS+ 21 7.50 +/- 0.48 0.773% * 0.2945% (0.67 0.02 2.81) = 0.002% T HA ILE 48 - QG LYS+ 92 14.72 +/- 1.78 0.020% * 0.2166% (0.49 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 21 15.59 +/- 0.26 0.011% * 0.3052% (0.70 0.02 0.02) = 0.000% T HA ILE 48 - QG LYS+ 99 18.05 +/- 2.77 0.008% * 0.2443% (0.56 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 99 24.07 +/- 3.03 0.001% * 0.2358% (0.54 0.02 0.02) = 0.000% HA GLU- 19 - QG LYS+ 92 24.01 +/- 1.15 0.001% * 0.2090% (0.48 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 99 27.14 +/- 3.41 0.000% * 0.1956% (0.45 0.02 0.02) = 0.000% HA ASP- 6 - QG LYS+ 92 26.61 +/- 1.61 0.000% * 0.1734% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 1.45, residual support = 5.86: HB3 TYR 100 - QG LYS+ 99 3.38 +/- 0.19 99.567% * 92.1657% (0.48 1.45 5.86) = 99.995% kept HB2 ASP- 83 - QG LYS+ 99 10.74 +/- 2.28 0.269% * 1.4100% (0.54 0.02 0.02) = 0.004% HB2 ASP- 83 - QG LYS+ 92 12.30 +/- 1.19 0.052% * 1.2500% (0.48 0.02 0.02) = 0.001% HB3 TYR 100 - QG LYS+ 92 17.06 +/- 3.41 0.026% * 1.1235% (0.43 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 99 17.96 +/- 5.19 0.075% * 0.2254% (0.09 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 21 21.44 +/- 0.74 0.002% * 1.7611% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 21 16.87 +/- 0.47 0.007% * 0.2816% (0.11 0.02 0.02) = 0.000% HB3 TYR 100 - QG LYS+ 21 28.45 +/- 3.75 0.000% * 1.5829% (0.60 0.02 0.02) = 0.000% HE3 LYS+ 33 - QG LYS+ 92 21.43 +/- 1.76 0.002% * 0.1998% (0.08 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 27 chemical-shift based assignments, quality = 0.763, support = 2.42, residual support = 105.6: O QG LYS+ 21 - QD LYS+ 21 2.07 +/- 0.01 86.137% * 88.8011% (0.76 2.42 105.73) = 99.918% kept O HB3 LYS+ 21 - QD LYS+ 21 3.08 +/- 0.48 13.290% * 0.4610% (0.48 0.02 105.73) = 0.080% HG12 ILE 48 - QD LYS+ 32 5.50 +/- 0.65 0.327% * 0.2029% (0.21 0.02 0.02) = 0.001% QB ALA 116 - QD LYS+ 118 6.55 +/- 0.78 0.123% * 0.3674% (0.38 0.02 0.02) = 0.001% HB3 LEU 31 - QD LYS+ 32 6.63 +/- 0.42 0.086% * 0.1861% (0.19 0.02 111.89) = 0.000% HB3 LEU 31 - QD LYS+ 21 10.23 +/- 0.83 0.007% * 0.6594% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 11.24 +/- 0.38 0.003% * 0.6080% (0.63 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 15.75 +/- 4.40 0.012% * 0.1129% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 9.56 +/- 0.58 0.010% * 0.1129% (0.12 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 21 12.49 +/- 0.47 0.002% * 0.3999% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 12.44 +/- 0.29 0.002% * 0.1716% (0.18 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 21 16.39 +/- 1.15 0.000% * 0.7190% (0.75 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 15.19 +/- 0.39 0.001% * 0.2070% (0.22 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 32 16.87 +/- 1.72 0.000% * 0.2070% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 16.50 +/- 0.35 0.000% * 0.1301% (0.14 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 21 26.36 +/- 1.38 0.000% * 0.7336% (0.76 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 21 25.47 +/- 3.35 0.000% * 0.3999% (0.42 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 50.37 +/- 8.84 0.000% * 0.7909% (0.82 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 43.62 +/- 5.91 0.000% * 0.4312% (0.45 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 51.91 +/- 5.12 0.000% * 0.6556% (0.68 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 51.04 +/- 5.34 0.000% * 0.3408% (0.35 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 61.36 +/- 7.37 0.000% * 0.7753% (0.81 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 118 60.15 +/- 5.89 0.000% * 0.7909% (0.82 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 45.57 +/- 6.96 0.000% * 0.0962% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 64.18 +/- 7.25 0.000% * 0.7109% (0.74 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 63.29 +/- 6.37 0.000% * 0.4312% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 118 66.22 +/- 6.52 0.000% * 0.4971% (0.52 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1459 (0.65, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 0.0165, residual support = 0.0165: QD1 ILE 48 - QD LYS+ 32 3.69 +/- 0.12 93.458% * 6.0317% (0.22 0.02 0.02) = 82.405% kept QD1 LEU 31 - QD LYS+ 21 6.14 +/- 0.57 5.370% * 20.9944% (0.78 0.02 0.02) = 16.482% QD1 LEU 31 - QD LYS+ 32 7.75 +/- 0.23 1.128% * 5.9254% (0.22 0.02 111.89) = 0.977% QD1 ILE 48 - QD LYS+ 21 13.68 +/- 0.99 0.043% * 21.3709% (0.79 0.02 0.02) = 0.136% QD1 ILE 48 - QD LYS+ 118 50.16 +/- 5.89 0.000% * 23.0418% (0.85 0.02 0.02) = 0.000% QD1 LEU 31 - QD LYS+ 118 54.33 +/- 5.70 0.000% * 22.6358% (0.84 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.0689, support = 1.46, residual support = 45.5: HE3 LYS+ 33 - QD LYS+ 32 3.07 +/- 0.08 99.876% * 53.4235% (0.07 1.46 45.48) = 99.995% kept HB3 TYR 100 - QD LYS+ 32 18.21 +/- 5.13 0.070% * 2.3573% (0.22 0.02 0.02) = 0.003% HB2 ASP- 83 - QD LYS+ 32 11.29 +/- 0.62 0.044% * 1.9044% (0.18 0.02 0.02) = 0.002% HE3 LYS+ 33 - QD LYS+ 21 16.27 +/- 0.86 0.005% * 2.6008% (0.24 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 21 17.09 +/- 0.85 0.004% * 2.3429% (0.22 0.02 0.02) = 0.000% HB2 ASP- 83 - QD LYS+ 21 21.56 +/- 0.79 0.001% * 6.7475% (0.63 0.02 0.02) = 0.000% HB3 TYR 100 - QD LYS+ 21 28.60 +/- 3.92 0.000% * 8.3520% (0.78 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 32 21.40 +/- 0.63 0.001% * 0.6613% (0.06 0.02 0.02) = 0.000% HB3 TYR 100 - QD LYS+ 118 48.40 +/- 5.88 0.000% * 9.0050% (0.85 0.02 0.02) = 0.000% HB2 ASP- 83 - QD LYS+ 118 55.29 +/- 6.18 0.000% * 7.2750% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD LYS+ 118 61.27 +/- 8.58 0.000% * 2.8042% (0.26 0.02 0.02) = 0.000% HB2 ASP- 54 - QD LYS+ 118 68.73 +/- 7.39 0.000% * 2.5261% (0.24 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 6.92, residual support = 40.7: HA ASP- 6 - QD LYS+ 21 3.87 +/- 0.45 96.830% * 98.7331% (0.78 6.92 40.74) = 99.997% kept HA GLU- 19 - QD LYS+ 21 8.39 +/- 0.51 0.957% * 0.1631% (0.45 0.02 2.81) = 0.002% HA ILE 48 - QD LYS+ 32 7.55 +/- 0.35 2.137% * 0.0590% (0.16 0.02 0.02) = 0.001% HA ILE 48 - QD LYS+ 21 15.50 +/- 0.27 0.028% * 0.2091% (0.57 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 32 15.45 +/- 0.36 0.028% * 0.0806% (0.22 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 32 16.21 +/- 0.48 0.021% * 0.0460% (0.13 0.02 0.02) = 0.000% HA ILE 48 - QD LYS+ 118 61.17 +/- 6.66 0.000% * 0.2255% (0.62 0.02 0.02) = 0.000% HA ASP- 6 - QD LYS+ 118 67.04 +/- 6.09 0.000% * 0.3078% (0.85 0.02 0.02) = 0.000% HA GLU- 19 - QD LYS+ 118 63.64 +/- 6.06 0.000% * 0.1758% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.775, support = 4.54, residual support = 105.7: HA LYS+ 21 - QD LYS+ 21 2.88 +/- 0.18 95.842% * 98.6103% (0.78 4.54 105.73) = 99.985% kept HA TYR 5 - QD LYS+ 21 4.91 +/- 0.24 4.150% * 0.3385% (0.60 0.02 3.47) = 0.015% HA LYS+ 21 - QD LYS+ 32 15.01 +/- 0.32 0.005% * 0.1225% (0.22 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 32 16.22 +/- 0.37 0.003% * 0.0955% (0.17 0.02 0.02) = 0.000% HA LYS+ 21 - QD LYS+ 118 66.32 +/- 6.18 0.000% * 0.4681% (0.84 0.02 0.02) = 0.000% HA TYR 5 - QD LYS+ 118 69.46 +/- 6.43 0.000% * 0.3650% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 7.05, residual support = 105.7: HN LYS+ 21 - QD LYS+ 21 4.42 +/- 0.20 99.920% * 99.6154% (0.76 7.05 105.73) = 100.000% kept HN LYS+ 21 - QD LYS+ 32 14.64 +/- 0.39 0.080% * 0.0798% (0.22 0.02 0.02) = 0.000% HN LYS+ 21 - QD LYS+ 118 64.78 +/- 6.25 0.000% * 0.3048% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 7.76, residual support = 105.7: HN LYS+ 21 - QG LYS+ 21 4.03 +/- 0.09 99.996% * 99.6122% (0.53 7.76 105.73) = 100.000% kept HN LYS+ 21 - QG LYS+ 99 24.90 +/- 3.53 0.003% * 0.2056% (0.43 0.02 0.02) = 0.000% HN LYS+ 21 - QG LYS+ 92 26.72 +/- 1.13 0.001% * 0.1823% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 6.38, residual support = 77.8: HN TYR 22 - QG LYS+ 21 3.14 +/- 0.34 96.930% * 99.4088% (0.70 6.38 77.83) = 99.999% kept HN GLU- 94 - QG LYS+ 92 5.87 +/- 0.86 3.016% * 0.0342% (0.08 0.02 0.02) = 0.001% HN GLU- 94 - QG LYS+ 99 12.73 +/- 2.28 0.054% * 0.0386% (0.09 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 99 26.55 +/- 3.63 0.000% * 0.2493% (0.56 0.02 0.02) = 0.000% HN TYR 22 - QG LYS+ 92 27.05 +/- 1.62 0.000% * 0.2210% (0.49 0.02 0.02) = 0.000% HN GLU- 94 - QG LYS+ 21 29.63 +/- 1.17 0.000% * 0.0482% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 7.76, residual support = 105.7: O HN LYS+ 21 - HB3 LYS+ 21 2.62 +/- 0.16 100.000% *100.0000% (0.70 7.76 105.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 7.76, residual support = 105.7: O HN LYS+ 21 - HB2 LYS+ 21 2.81 +/- 0.19 100.000% *100.0000% (0.76 7.76 105.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.66, residual support = 105.7: O HN LYS+ 21 - HA LYS+ 21 2.93 +/- 0.01 100.000% *100.0000% (0.64 8.66 105.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.65, residual support = 77.8: O HN TYR 22 - HA LYS+ 21 2.18 +/- 0.00 100.000% * 99.9535% (0.84 6.65 77.83) = 100.000% kept HN GLU- 94 - HA LYS+ 21 30.60 +/- 1.31 0.000% * 0.0465% (0.13 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 6.17, residual support = 77.8: HN TYR 22 - HB2 LYS+ 21 4.20 +/- 0.18 99.999% * 99.8886% (0.69 6.17 77.83) = 100.000% kept HN GLU- 94 - HB2 LYS+ 21 32.27 +/- 1.18 0.001% * 0.1114% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.17, residual support = 77.8: HN TYR 22 - HB3 LYS+ 21 4.43 +/- 0.15 99.999% * 99.9499% (0.73 6.17 77.83) = 100.000% kept HN GLU- 94 - HB3 LYS+ 21 32.15 +/- 1.20 0.001% * 0.0501% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.495, support = 2.4, residual support = 7.84: HN LYS+ 92 - QG LYS+ 92 2.56 +/- 0.70 98.420% * 90.7366% (0.49 2.40 7.84) = 99.993% kept HN PHE 91 - QG LYS+ 92 6.13 +/- 0.46 1.418% * 0.3677% (0.24 0.02 2.63) = 0.006% HN ASP- 44 - QG LYS+ 99 12.80 +/- 4.41 0.076% * 0.7118% (0.47 0.02 0.02) = 0.001% HN LEU 35 - QG LYS+ 21 12.06 +/- 0.38 0.026% * 0.6026% (0.39 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 99 14.91 +/- 2.69 0.023% * 0.4148% (0.27 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 99 15.64 +/- 2.49 0.010% * 0.8522% (0.56 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 92 16.16 +/- 1.44 0.005% * 0.6310% (0.41 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 99 18.20 +/- 3.78 0.005% * 0.4825% (0.32 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 21 13.63 +/- 0.57 0.012% * 0.1440% (0.09 0.02 0.02) = 0.000% HN ASP- 44 - QG LYS+ 21 21.04 +/- 0.42 0.001% * 0.8890% (0.58 0.02 0.02) = 0.000% HN LEU 35 - QG LYS+ 92 20.53 +/- 1.25 0.001% * 0.4277% (0.28 0.02 0.02) = 0.000% HN LYS+ 92 - QG LYS+ 21 27.42 +/- 0.95 0.000% * 1.0643% (0.70 0.02 0.02) = 0.000% HN PHE 91 - QG LYS+ 21 24.93 +/- 0.59 0.000% * 0.5181% (0.34 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 99 22.43 +/- 5.07 0.001% * 0.1153% (0.08 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 92 44.67 +/- 9.75 0.000% * 0.5486% (0.36 0.02 0.02) = 0.000% HN ASP- 30 - QG LYS+ 92 23.95 +/- 1.97 0.000% * 0.1022% (0.07 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 99 36.92 +/- 4.79 0.000% * 0.6188% (0.41 0.02 0.02) = 0.000% HN VAL 114 - QG LYS+ 21 54.52 +/- 6.51 0.000% * 0.7729% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.367, support = 7.02, residual support = 27.6: HN LEU 7 - QG LYS+ 21 4.96 +/- 0.25 97.970% * 98.2530% (0.37 7.02 27.60) = 99.991% kept HN VAL 43 - QG LYS+ 99 13.81 +/- 4.38 1.918% * 0.4223% (0.55 0.02 0.02) = 0.008% HN VAL 43 - QG LYS+ 92 17.39 +/- 1.32 0.062% * 0.3744% (0.49 0.02 0.02) = 0.000% HN VAL 43 - QG LYS+ 21 18.85 +/- 0.51 0.034% * 0.5274% (0.69 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 99 25.38 +/- 3.27 0.008% * 0.2242% (0.29 0.02 0.02) = 0.000% HN LEU 7 - QG LYS+ 92 24.65 +/- 1.56 0.007% * 0.1987% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 178.2: O QD TYR 22 - HB3 TYR 22 2.42 +/- 0.18 99.972% * 99.3659% (0.55 6.31 178.22) = 100.000% kept QD TYR 77 - HB3 TYR 22 9.60 +/- 0.63 0.026% * 0.2682% (0.47 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 16.28 +/- 0.51 0.001% * 0.0615% (0.11 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 TYR 22 21.91 +/- 0.74 0.000% * 0.3044% (0.53 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.61, residual support = 178.2: O HN TYR 22 - HB3 TYR 22 2.93 +/- 0.55 99.998% * 99.9624% (0.58 7.61 178.22) = 100.000% kept HN ASN 12 - HB3 TYR 22 18.79 +/- 0.51 0.002% * 0.0376% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 6.31, residual support = 178.2: O QD TYR 22 - HB2 TYR 22 2.54 +/- 0.18 99.970% * 99.3659% (0.52 6.31 178.22) = 100.000% kept QD TYR 77 - HB2 TYR 22 9.94 +/- 0.64 0.028% * 0.2682% (0.44 0.02 0.02) = 0.000% HN GLY 59 - HB2 TYR 22 16.47 +/- 0.48 0.001% * 0.0615% (0.10 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 TYR 22 22.02 +/- 0.64 0.000% * 0.3044% (0.51 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.75, residual support = 178.2: O HN TYR 22 - HB2 TYR 22 3.28 +/- 0.56 99.997% * 99.9631% (0.55 7.75 178.22) = 100.000% kept HN ASN 12 - HB2 TYR 22 19.03 +/- 0.46 0.003% * 0.0369% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.08, residual support = 178.2: QD TYR 22 - HA TYR 22 2.36 +/- 0.09 99.992% * 99.4338% (0.89 7.08 178.22) = 100.000% kept QD TYR 77 - HA TYR 22 11.69 +/- 0.22 0.007% * 0.2395% (0.76 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 22 23.58 +/- 0.69 0.000% * 0.2718% (0.86 0.02 0.02) = 0.000% HN GLY 59 - HA TYR 22 19.03 +/- 0.34 0.000% * 0.0549% (0.17 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 9.13, residual support = 178.2: O HN TYR 22 - HA TYR 22 2.93 +/- 0.01 100.000% * 99.8087% (0.64 9.13 178.22) = 100.000% kept HN GLU- 94 - HA TYR 22 30.42 +/- 1.43 0.000% * 0.1913% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.86, 3.17, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.349, support = 3.71, residual support = 40.4: QD1 LEU 7 - HB2 TYR 22 3.26 +/- 0.63 43.628% * 93.8663% (0.35 3.75 40.90) = 98.885% kept QD1 LEU 68 - HB2 TYR 22 3.10 +/- 0.34 55.516% * 0.8236% (0.58 0.02 0.02) = 1.104% QD1 ILE 9 - HB2 TYR 22 7.48 +/- 0.67 0.251% * 0.7160% (0.51 0.02 1.50) = 0.004% QG2 ILE 79 - HB2 TYR 22 7.06 +/- 0.49 0.322% * 0.3701% (0.26 0.02 0.02) = 0.003% QD1 LEU 50 - HB2 TYR 22 8.22 +/- 0.62 0.137% * 0.6894% (0.49 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 TYR 22 9.45 +/- 0.41 0.055% * 0.6308% (0.44 0.02 1.50) = 0.001% QD2 LEU 37 - HB2 TYR 22 10.95 +/- 1.05 0.036% * 0.8236% (0.58 0.02 0.02) = 0.001% HG LEU 71 - HB2 TYR 22 10.00 +/- 0.56 0.046% * 0.2548% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 TYR 22 13.89 +/- 0.32 0.006% * 0.5994% (0.42 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 TYR 22 17.48 +/- 0.88 0.001% * 0.6609% (0.47 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 TYR 22 18.51 +/- 0.44 0.001% * 0.4018% (0.28 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 TYR 22 50.70 +/- 5.89 0.000% * 0.1633% (0.12 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.86, 2.26, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 3.74, residual support = 40.8: QD1 LEU 7 - HB3 TYR 22 2.95 +/- 0.51 63.945% * 96.4926% (0.53 3.75 40.90) = 99.703% kept QD1 LEU 68 - HB3 TYR 22 3.31 +/- 0.24 35.134% * 0.5150% (0.53 0.02 0.02) = 0.292% QD1 ILE 9 - HB3 TYR 22 7.25 +/- 0.81 0.279% * 0.3601% (0.37 0.02 1.50) = 0.002% QD1 LEU 50 - HB3 TYR 22 7.99 +/- 0.76 0.147% * 0.5884% (0.60 0.02 0.02) = 0.001% QG2 ILE 79 - HB3 TYR 22 6.80 +/- 0.56 0.371% * 0.1322% (0.14 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 TYR 22 9.26 +/- 0.34 0.058% * 0.2890% (0.30 0.02 1.50) = 0.000% QD2 LEU 37 - HB3 TYR 22 11.04 +/- 0.93 0.024% * 0.5481% (0.56 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 TYR 22 10.17 +/- 0.30 0.034% * 0.1040% (0.11 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 TYR 22 13.88 +/- 0.30 0.005% * 0.2662% (0.27 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 TYR 22 17.43 +/- 0.90 0.001% * 0.3124% (0.32 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 TYR 22 18.49 +/- 0.49 0.001% * 0.1480% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 TYR 22 50.59 +/- 6.03 0.000% * 0.2441% (0.25 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1482 (0.64, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 1.72, residual support = 13.5: QD1 LEU 31 - HB3 TYR 22 2.15 +/- 0.20 99.802% * 95.9080% (0.21 1.72 13.53) = 99.995% kept QB ALA 24 - HB3 TYR 22 6.27 +/- 0.14 0.190% * 2.4998% (0.47 0.02 0.02) = 0.005% QD1 ILE 48 - HB3 TYR 22 10.99 +/- 0.87 0.008% * 1.5922% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.597, support = 5.65, residual support = 110.0: HD3 PRO 23 - HB3 TYR 22 3.28 +/- 0.87 99.590% * 98.7980% (0.60 5.65 109.97) = 99.999% kept HA2 GLY 76 - HB3 TYR 22 11.52 +/- 0.70 0.134% * 0.3443% (0.59 0.02 0.02) = 0.000% HB3 SER 27 - HB3 TYR 22 9.84 +/- 0.88 0.196% * 0.2164% (0.37 0.02 0.02) = 0.000% HA GLU- 36 - HB3 TYR 22 13.49 +/- 0.28 0.039% * 0.1339% (0.23 0.02 0.02) = 0.000% HA VAL 38 - HB3 TYR 22 13.63 +/- 0.36 0.038% * 0.0483% (0.08 0.02 0.02) = 0.000% QA GLY 86 - HB3 TYR 22 22.26 +/- 0.89 0.002% * 0.3375% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB3 TYR 22 23.78 +/- 0.81 0.001% * 0.1217% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.2, residual support = 110.0: HD2 PRO 23 - HB3 TYR 22 3.98 +/- 0.62 99.855% * 99.4483% (0.47 6.20 109.97) = 100.000% kept HA1 GLY 53 - HB3 TYR 22 13.23 +/- 0.79 0.126% * 0.0735% (0.11 0.02 0.02) = 0.000% HA1 GLY 40 - HB3 TYR 22 17.57 +/- 0.48 0.018% * 0.1167% (0.17 0.02 0.02) = 0.000% HA VAL 97 - HB3 TYR 22 30.11 +/- 3.81 0.001% * 0.0568% (0.08 0.02 0.02) = 0.000% HA VAL 114 - HB3 TYR 22 60.51 +/- 7.57 0.000% * 0.3047% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.2, residual support = 110.0: T HD2 PRO 23 - HB2 TYR 22 3.64 +/- 0.60 99.985% * 99.4823% (0.58 6.20 109.97) = 100.000% kept HA1 GLY 40 - HB2 TYR 22 17.45 +/- 0.50 0.011% * 0.2473% (0.44 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 21.67 +/- 0.29 0.003% * 0.0567% (0.10 0.02 0.02) = 0.000% HB THR 106 - HB2 TYR 22 37.08 +/- 6.19 0.000% * 0.1330% (0.24 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 60.65 +/- 7.35 0.000% * 0.0807% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 5.65, residual support = 110.0: T HD3 PRO 23 - HB2 TYR 22 2.84 +/- 0.70 99.413% * 98.5299% (0.49 5.65 109.97) = 99.999% kept HA LEU 28 - HB2 TYR 22 7.71 +/- 0.43 0.388% * 0.0731% (0.10 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 TYR 22 12.01 +/- 0.97 0.065% * 0.3343% (0.47 0.02 0.02) = 0.000% HB3 SER 27 - HB2 TYR 22 9.39 +/- 0.70 0.114% * 0.1567% (0.22 0.02 0.02) = 0.000% HA GLU- 36 - HB2 TYR 22 13.41 +/- 0.27 0.018% * 0.2532% (0.35 0.02 0.02) = 0.000% QA GLY 86 - HB2 TYR 22 22.29 +/- 0.94 0.001% * 0.4165% (0.58 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 23.86 +/- 0.72 0.001% * 0.2363% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.31, residual support = 110.0: O T HD2 PRO 23 - HA TYR 22 2.04 +/- 0.15 100.000% * 99.5606% (0.99 7.31 109.97) = 100.000% kept HA1 GLY 40 - HA TYR 22 17.88 +/- 0.64 0.000% * 0.2099% (0.76 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 23.21 +/- 0.35 0.000% * 0.0481% (0.17 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 37.34 +/- 6.25 0.000% * 0.1129% (0.41 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 60.84 +/- 7.63 0.000% * 0.0685% (0.25 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 6.75, residual support = 110.0: O T HD3 PRO 23 - HA TYR 22 2.70 +/- 0.17 99.918% * 98.7667% (0.83 6.75 109.97) = 100.000% kept HB3 SER 27 - HA TYR 22 10.64 +/- 0.43 0.028% * 0.1314% (0.37 0.02 0.02) = 0.000% HA LEU 28 - HA TYR 22 9.96 +/- 0.16 0.041% * 0.0613% (0.17 0.02 0.02) = 0.000% HA2 GLY 76 - HA TYR 22 12.96 +/- 0.33 0.009% * 0.2804% (0.80 0.02 0.02) = 0.000% HA GLU- 36 - HA TYR 22 14.47 +/- 0.35 0.004% * 0.2124% (0.60 0.02 0.02) = 0.000% QA GLY 86 - HA TYR 22 23.44 +/- 0.88 0.000% * 0.3494% (0.99 0.02 0.02) = 0.000% QA GLY 87 - HA TYR 22 25.25 +/- 0.70 0.000% * 0.1983% (0.56 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 6.75, residual support = 178.2: O T HB3 TYR 22 - HA TYR 22 2.91 +/- 0.23 90.181% * 97.5462% (0.37 6.75 178.22) = 99.987% kept T HG2 PRO 23 - HA TYR 22 4.27 +/- 0.02 9.790% * 0.1188% (0.15 0.02 109.97) = 0.013% HG2 GLU- 19 - HA TYR 22 11.97 +/- 0.68 0.022% * 0.1188% (0.15 0.02 0.02) = 0.000% HG2 MET 46 - HA TYR 22 16.95 +/- 0.57 0.003% * 0.6681% (0.86 0.02 0.02) = 0.000% HB2 GLN 49 - HA TYR 22 17.16 +/- 0.34 0.002% * 0.4360% (0.56 0.02 0.02) = 0.000% HG2 GLN 49 - HA TYR 22 17.91 +/- 0.48 0.002% * 0.2377% (0.31 0.02 0.02) = 0.000% HB VAL 84 - HA TYR 22 23.84 +/- 1.05 0.000% * 0.3453% (0.45 0.02 0.02) = 0.000% QG GLU- 94 - HA TYR 22 28.99 +/- 2.39 0.000% * 0.5290% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.446, support = 6.08, residual support = 110.0: T HG3 PRO 23 - HA TYR 22 4.65 +/- 0.04 98.532% * 97.7302% (0.45 6.08 109.97) = 99.994% kept HB3 GLU- 19 - HA TYR 22 11.36 +/- 0.16 0.468% * 0.4352% (0.60 0.02 0.02) = 0.002% HB2 LEU 71 - HA TYR 22 12.39 +/- 0.61 0.289% * 0.6435% (0.89 0.02 0.02) = 0.002% HB2 LYS+ 33 - HA TYR 22 11.04 +/- 0.42 0.569% * 0.1789% (0.25 0.02 0.02) = 0.001% HB3 GLU- 36 - HA TYR 22 14.88 +/- 0.63 0.095% * 0.3217% (0.45 0.02 0.02) = 0.000% HB2 MET 46 - HA TYR 22 17.63 +/- 0.33 0.034% * 0.5484% (0.76 0.02 0.02) = 0.000% HB3 GLN 56 - HA TYR 22 20.49 +/- 0.43 0.014% * 0.1420% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1491 (0.86, 5.25, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.859, support = 3.73, residual support = 40.7: QD1 LEU 7 - HA TYR 22 5.01 +/- 0.30 49.431% * 96.4949% (0.86 3.75 40.90) = 99.490% kept QD1 LEU 68 - HA TYR 22 5.14 +/- 0.28 42.842% * 0.5147% (0.86 0.02 0.02) = 0.460% QD1 ILE 9 - HA TYR 22 8.01 +/- 0.42 3.038% * 0.3599% (0.60 0.02 1.50) = 0.023% QD1 LEU 50 - HA TYR 22 10.24 +/- 0.58 0.705% * 0.5881% (0.99 0.02 0.02) = 0.009% QD2 LEU 37 - HA TYR 22 10.85 +/- 1.13 0.607% * 0.5477% (0.92 0.02 0.02) = 0.007% QG2 ILE 79 - HA TYR 22 8.55 +/- 0.33 2.049% * 0.1321% (0.22 0.02 0.02) = 0.006% QG2 ILE 9 - HA TYR 22 10.30 +/- 0.26 0.656% * 0.2888% (0.48 0.02 1.50) = 0.004% QG2 VAL 38 - HA TYR 22 10.57 +/- 0.38 0.570% * 0.1039% (0.17 0.02 0.02) = 0.001% QG2 VAL 39 - HA TYR 22 14.79 +/- 0.36 0.075% * 0.2660% (0.45 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 22 19.07 +/- 0.93 0.017% * 0.3122% (0.52 0.02 0.02) = 0.000% QG2 VAL 84 - HA TYR 22 20.11 +/- 0.46 0.012% * 0.1479% (0.25 0.02 0.02) = 0.000% QG1 VAL 114 - HA TYR 22 50.88 +/- 6.13 0.000% * 0.2439% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1492 (0.64, 5.25, 54.49 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 2.19, residual support = 13.5: QD1 LEU 31 - HA TYR 22 3.80 +/- 0.10 97.338% * 98.0225% (0.56 2.19 13.53) = 99.977% kept QB ALA 24 - HA TYR 22 6.98 +/- 0.08 2.574% * 0.8308% (0.52 0.02 0.02) = 0.022% QD1 ILE 48 - HA TYR 22 12.61 +/- 0.86 0.088% * 1.1467% (0.72 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1493 (1.81, 3.17, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.271, support = 0.0116, residual support = 2.43: HG LEU 35 - HB2 TYR 22 7.67 +/- 0.41 42.489% * 20.2432% (0.47 0.02 4.18) = 58.225% kept HB2 LEU 35 - HB2 TYR 22 9.06 +/- 0.36 15.655% * 20.2432% (0.47 0.02 4.18) = 21.453% QB GLU- 3 - HB2 TYR 22 8.66 +/- 0.39 20.548% * 6.3038% (0.15 0.02 0.02) = 8.769% HG2 LYS+ 32 - HB2 TYR 22 10.52 +/- 0.75 6.815% * 9.4881% (0.22 0.02 0.02) = 4.377% HB2 LEU 50 - HB2 TYR 22 10.16 +/- 0.74 8.470% * 7.0290% (0.16 0.02 0.02) = 4.030% QG2 THR 10 - HB2 TYR 22 11.27 +/- 0.63 4.433% * 4.9218% (0.11 0.02 0.02) = 1.477% HB3 MET 46 - HB2 TYR 22 14.95 +/- 0.26 0.757% * 23.9145% (0.55 0.02 0.02) = 1.226% HB3 LYS+ 58 - HB2 TYR 22 14.75 +/- 0.53 0.832% * 7.8566% (0.18 0.02 0.02) = 0.442% Distance limit 5.50 A violated in 20 structures by 2.17 A, eliminated. Peak unassigned. Peak 1494 (1.83, 2.26, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.345, support = 0.0116, residual support = 2.42: HG LEU 35 - HB3 TYR 22 7.63 +/- 0.43 47.205% * 17.7218% (0.60 0.02 4.18) = 57.881% kept HB2 LEU 35 - HB3 TYR 22 9.12 +/- 0.37 16.316% * 17.7218% (0.60 0.02 4.18) = 20.006% HB2 LEU 50 - HB3 TYR 22 9.95 +/- 0.63 9.998% * 13.8171% (0.47 0.02 0.02) = 9.558% HG2 LYS+ 32 - HB3 TYR 22 10.81 +/- 0.47 6.004% * 15.6829% (0.53 0.02 0.02) = 6.515% QB LYS+ 32 - HB3 TYR 22 9.51 +/- 0.25 12.583% * 4.0252% (0.14 0.02 0.02) = 3.505% QG2 THR 10 - HB3 TYR 22 10.93 +/- 0.60 5.588% * 3.1401% (0.11 0.02 0.02) = 1.214% HB3 MET 46 - HB3 TYR 22 15.01 +/- 0.25 0.802% * 15.6829% (0.53 0.02 0.02) = 0.871% HB3 LYS+ 58 - HB3 TYR 22 14.53 +/- 0.52 0.979% * 4.6052% (0.16 0.02 0.02) = 0.312% HB VAL 82 - HB3 TYR 22 17.78 +/- 0.94 0.297% * 4.0252% (0.14 0.02 0.02) = 0.083% HG3 PRO 17 - HB3 TYR 22 18.57 +/- 0.78 0.227% * 3.5780% (0.12 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 20 structures by 2.13 A, eliminated. Peak unassigned. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 4.42, residual support = 76.1: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 99.789% * 97.5254% (0.96 4.42 76.13) = 99.999% kept HA LYS+ 20 - HG2 PRO 23 10.95 +/- 0.10 0.198% * 0.4080% (0.89 0.02 0.02) = 0.001% HA THR 41 - HG2 PRO 23 22.33 +/- 1.34 0.003% * 0.2859% (0.62 0.02 0.02) = 0.000% HA SER 45 - HG2 PRO 23 24.08 +/- 0.37 0.002% * 0.3964% (0.86 0.02 0.02) = 0.000% HB THR 11 - HG2 PRO 23 23.27 +/- 0.64 0.002% * 0.2681% (0.58 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 21.07 +/- 0.32 0.004% * 0.0984% (0.21 0.02 0.02) = 0.000% HA PHE 91 - HG2 PRO 23 30.08 +/- 0.98 0.000% * 0.3834% (0.83 0.02 0.02) = 0.000% HA TYR 100 - HG2 PRO 23 31.94 +/- 4.62 0.001% * 0.1981% (0.43 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 26.18 +/- 0.70 0.001% * 0.0875% (0.19 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 32.08 +/- 1.17 0.000% * 0.1981% (0.43 0.02 0.02) = 0.000% HA MET 96 - HG2 PRO 23 33.91 +/- 2.82 0.000% * 0.1508% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 5.31, residual support = 76.1: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 99.779% * 97.7830% (0.33 5.31 76.13) = 99.999% kept HA LYS+ 20 - HG3 PRO 23 11.35 +/- 0.05 0.183% * 0.2742% (0.25 0.02 0.02) = 0.001% HA THR 62 - HG3 PRO 23 15.93 +/- 0.50 0.024% * 0.0616% (0.06 0.02 0.02) = 0.000% HB THR 11 - HG3 PRO 23 22.84 +/- 0.67 0.003% * 0.3463% (0.31 0.02 0.02) = 0.000% HA SER 45 - HG3 PRO 23 23.02 +/- 0.36 0.003% * 0.2583% (0.23 0.02 0.02) = 0.000% HA THR 41 - HG3 PRO 23 21.79 +/- 1.29 0.004% * 0.1498% (0.14 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 25.91 +/- 0.69 0.001% * 0.1641% (0.15 0.02 0.02) = 0.000% HA PHE 91 - HG3 PRO 23 29.04 +/- 1.02 0.001% * 0.2421% (0.22 0.02 0.02) = 0.000% HA ASP- 93 - HG3 PRO 23 31.04 +/- 1.26 0.000% * 0.2899% (0.26 0.02 0.02) = 0.000% HA MET 96 - HG3 PRO 23 32.98 +/- 2.95 0.000% * 0.2421% (0.22 0.02 0.02) = 0.000% HA TYR 100 - HG3 PRO 23 31.40 +/- 4.79 0.001% * 0.0889% (0.08 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 30.14 +/- 1.05 0.001% * 0.0995% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 2.18, residual support = 8.21: HA ALA 24 - HG3 PRO 23 6.07 +/- 0.06 26.114% * 78.9818% (0.33 3.77 14.18) = 57.913% kept HA2 GLY 25 - HG3 PRO 23 5.10 +/- 0.08 73.333% * 20.4380% (0.16 2.01 8.25) = 42.084% HA LYS+ 32 - HG3 PRO 23 11.58 +/- 0.29 0.546% * 0.1865% (0.15 0.02 0.02) = 0.003% T HD3 PRO 17 - HG3 PRO 23 23.97 +/- 0.51 0.007% * 0.3936% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.57 A, eliminated. Peak unassigned. Peak 1498 (0.63, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.176, support = 0.0101, residual support = 7.16: QB ALA 24 - HG3 PRO 23 6.19 +/- 0.05 14.056% * 61.6022% (0.35 0.02 14.18) = 50.457% kept QD1 LEU 31 - HG3 PRO 23 4.58 +/- 0.16 84.778% * 9.8489% (0.06 0.02 1.59) = 48.655% QD1 LEU 35 - HG3 PRO 23 9.96 +/- 0.90 1.004% * 12.6322% (0.07 0.02 0.02) = 0.739% QD1 ILE 48 - HG3 PRO 23 13.23 +/- 0.74 0.162% * 15.9166% (0.09 0.02 0.02) = 0.150% Distance limit 5.50 A violated in 20 structures by 0.69 A, eliminated. Peak unassigned. Peak 1499 (1.12, 2.21, 27.95 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 LEU 68 - HG2 PRO 23 8.64 +/- 0.53 48.222% * 14.3980% (0.86 0.02 0.02) = 49.194% QG2 THR 2 - HG2 PRO 23 9.99 +/- 0.62 21.423% * 15.7365% (0.94 0.02 0.02) = 23.887% HB3 LYS+ 20 - HG2 PRO 23 10.08 +/- 0.14 18.397% * 16.0187% (0.96 0.02 0.02) = 20.881% HG3 LYS+ 20 - HG2 PRO 23 12.24 +/- 0.38 5.844% * 8.4466% (0.51 0.02 0.02) = 3.498% HG3 LYS+ 32 - HG2 PRO 23 13.38 +/- 0.38 3.398% * 3.5743% (0.21 0.02 0.02) = 0.861% HG3 ARG+ 78 - HG2 PRO 23 17.94 +/- 0.46 0.586% * 14.3980% (0.86 0.02 0.02) = 0.597% QG2 THR 10 - HG2 PRO 23 15.72 +/- 0.28 1.295% * 5.3342% (0.32 0.02 0.02) = 0.489% QG2 THR 14 - HG2 PRO 23 20.00 +/- 1.03 0.321% * 15.4936% (0.93 0.02 0.02) = 0.353% QG2 THR 11 - HG2 PRO 23 18.45 +/- 0.71 0.513% * 6.6001% (0.40 0.02 0.02) = 0.240% Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 1.21, residual support = 1.59: QD1 LEU 31 - HG2 PRO 23 5.42 +/- 0.17 78.423% * 97.5305% (0.77 1.22 1.59) = 99.821% kept QB ALA 24 - HG2 PRO 23 6.75 +/- 0.05 21.308% * 0.6188% (0.30 0.02 14.18) = 0.172% QD1 ILE 48 - HG2 PRO 23 14.19 +/- 0.76 0.269% * 1.8507% (0.89 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.0617, support = 0.0102, residual support = 0.0102: QB GLU- 3 - HD2 PRO 23 7.49 +/- 0.31 72.715% * 6.3038% (0.12 0.02 0.02) = 50.825% kept HG LEU 35 - HD2 PRO 23 10.28 +/- 0.56 11.494% * 20.2432% (0.39 0.02 0.02) = 25.799% HB2 LEU 35 - HD2 PRO 23 11.29 +/- 0.38 6.319% * 20.2432% (0.39 0.02 0.02) = 14.183% HG2 LYS+ 32 - HD2 PRO 23 11.93 +/- 0.58 4.677% * 9.4881% (0.18 0.02 0.02) = 4.921% HB2 LEU 50 - HD2 PRO 23 13.61 +/- 0.66 2.132% * 7.0290% (0.14 0.02 0.02) = 1.661% HB3 MET 46 - HD2 PRO 23 17.24 +/- 0.32 0.492% * 23.9145% (0.46 0.02 0.02) = 1.303% QG2 THR 10 - HD2 PRO 23 13.91 +/- 0.27 1.795% * 4.9218% (0.09 0.02 0.02) = 0.980% HB3 LYS+ 58 - HD2 PRO 23 18.07 +/- 0.46 0.376% * 7.8566% (0.15 0.02 0.02) = 0.327% Distance limit 5.50 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.2, residual support = 110.0: T HB2 TYR 22 - HD2 PRO 23 3.64 +/- 0.60 99.997% * 99.8362% (0.30 6.20 109.97) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 21.78 +/- 0.90 0.003% * 0.1638% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.65, residual support = 110.0: T HB2 TYR 22 - HD3 PRO 23 2.84 +/- 0.70 100.000% *100.0000% (0.48 5.65 109.97) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 0.0184, residual support = 0.0184: HG2 GLU- 60 - HD3 PRO 23 18.80 +/- 0.54 77.398% * 76.5347% (0.35 0.02 0.02) = 91.782% kept HG2 GLN 56 - HD3 PRO 23 23.23 +/- 1.31 22.602% * 23.4653% (0.11 0.02 0.02) = 8.218% Distance limit 5.50 A violated in 20 structures by 13.30 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 5.08, residual support = 76.1: O T HG2 PRO 23 - HD3 PRO 23 2.84 +/- 0.12 99.750% * 98.7277% (0.47 5.08 76.13) = 100.000% kept HG2 GLU- 3 - HD3 PRO 23 9.13 +/- 1.15 0.129% * 0.0621% (0.08 0.02 0.02) = 0.000% HG3 GLU- 3 - HD3 PRO 23 9.05 +/- 0.75 0.110% * 0.0621% (0.08 0.02 0.02) = 0.000% T HG3 GLU- 36 - HD3 PRO 23 14.53 +/- 0.93 0.006% * 0.2443% (0.30 0.02 0.02) = 0.000% HG2 GLN 49 - HD3 PRO 23 17.68 +/- 0.55 0.002% * 0.3992% (0.48 0.02 0.02) = 0.000% HG2 MET 46 - HD3 PRO 23 16.93 +/- 0.65 0.002% * 0.2119% (0.26 0.02 0.02) = 0.000% QG GLU- 94 - HD3 PRO 23 28.52 +/- 2.50 0.000% * 0.2925% (0.35 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 5.75, residual support = 76.1: O T HG3 PRO 23 - HD3 PRO 23 2.33 +/- 0.13 80.797% * 98.4982% (0.44 5.75 76.13) = 99.972% kept T HB3 MET 26 - HD3 PRO 23 3.13 +/- 0.57 19.182% * 0.1179% (0.15 0.02 29.08) = 0.028% T HB2 LYS+ 33 - HD3 PRO 23 9.80 +/- 0.49 0.015% * 0.3811% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 36 - HD3 PRO 23 14.45 +/- 0.70 0.002% * 0.3425% (0.44 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 12.45 +/- 0.19 0.004% * 0.0850% (0.11 0.02 0.02) = 0.000% HB2 MET 46 - HD3 PRO 23 17.26 +/- 0.45 0.001% * 0.2317% (0.30 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 20.53 +/- 0.44 0.000% * 0.2919% (0.37 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 27.94 +/- 5.39 0.000% * 0.0517% (0.07 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.83, 3.92, 51.25 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 35 - HD3 PRO 23 9.43 +/- 0.55 32.444% * 14.2835% (0.41 0.02 0.02) = 36.657% HG2 LYS+ 32 - HD3 PRO 23 10.69 +/- 0.57 15.300% * 16.9491% (0.48 0.02 0.02) = 20.514% HB2 LEU 35 - HD3 PRO 23 10.39 +/- 0.50 17.921% * 14.2835% (0.41 0.02 0.02) = 20.248% QB LYS+ 32 - HD3 PRO 23 10.05 +/- 0.35 21.558% * 7.0302% (0.20 0.02 0.02) = 11.988% HB2 LEU 50 - HD3 PRO 23 12.39 +/- 0.60 6.322% * 16.1764% (0.46 0.02 0.02) = 8.090% HB3 MET 46 - HD3 PRO 23 16.23 +/- 0.45 1.219% * 11.0624% (0.31 0.02 0.02) = 1.066% QG2 THR 10 - HD3 PRO 23 13.51 +/- 0.33 3.672% * 2.8139% (0.08 0.02 0.02) = 0.817% HB3 LYS+ 58 - HD3 PRO 23 16.82 +/- 0.50 0.982% * 3.9528% (0.11 0.02 0.02) = 0.307% HB VAL 82 - HD3 PRO 23 20.04 +/- 0.84 0.347% * 7.0302% (0.20 0.02 0.02) = 0.193% HG3 PRO 17 - HD3 PRO 23 21.40 +/- 0.54 0.236% * 6.4180% (0.18 0.02 0.02) = 0.120% Peak unassigned. Peak 1508 (1.83, 1.99, 27.95 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 32 - HG3 PRO 23 11.38 +/- 0.55 21.837% * 16.9491% (0.36 0.02 0.02) = 29.842% HG LEU 35 - HG3 PRO 23 11.35 +/- 0.49 22.303% * 14.2835% (0.30 0.02 0.02) = 25.686% HB2 LEU 35 - HG3 PRO 23 12.08 +/- 0.36 15.014% * 14.2835% (0.30 0.02 0.02) = 17.291% QB LYS+ 32 - HG3 PRO 23 10.96 +/- 0.23 26.672% * 7.0302% (0.15 0.02 0.02) = 15.118% HB2 LEU 50 - HG3 PRO 23 13.77 +/- 0.55 6.949% * 16.1764% (0.34 0.02 0.02) = 9.064% T HB3 MET 46 - HG3 PRO 23 17.68 +/- 0.30 1.521% * 11.0624% (0.23 0.02 0.02) = 1.357% QG2 THR 10 - HG3 PRO 23 15.32 +/- 0.28 3.598% * 2.8139% (0.06 0.02 0.02) = 0.816% HB3 LYS+ 58 - HG3 PRO 23 17.88 +/- 0.45 1.424% * 3.9528% (0.08 0.02 0.02) = 0.454% HB VAL 82 - HG3 PRO 23 21.99 +/- 0.73 0.415% * 7.0302% (0.15 0.02 0.02) = 0.235% T HG3 PRO 17 - HG3 PRO 23 23.65 +/- 0.55 0.267% * 6.4180% (0.14 0.02 0.02) = 0.138% Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.08, residual support = 110.0: T HA TYR 22 - HG3 PRO 23 4.65 +/- 0.04 99.885% * 99.6240% (0.36 6.08 109.97) = 100.000% kept HA ALA 81 - HG3 PRO 23 17.40 +/- 0.28 0.037% * 0.2745% (0.30 0.02 0.02) = 0.000% HA LEU 50 - HG3 PRO 23 15.35 +/- 0.37 0.079% * 0.1014% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.08, residual support = 110.0: T HA TYR 22 - HG2 PRO 23 4.27 +/- 0.02 99.953% * 99.6240% (0.96 6.08 109.97) = 100.000% kept HA ALA 81 - HG2 PRO 23 18.29 +/- 0.29 0.016% * 0.2745% (0.80 0.02 0.02) = 0.000% HA LEU 50 - HG2 PRO 23 16.46 +/- 0.35 0.031% * 0.1014% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 7.31, residual support = 110.0: O T HA TYR 22 - HD2 PRO 23 2.04 +/- 0.15 100.000% * 99.8219% (0.42 7.31 109.97) = 100.000% kept HA ALA 81 - HD2 PRO 23 16.49 +/- 0.32 0.000% * 0.1781% (0.28 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 6.75, residual support = 110.0: O T HA TYR 22 - HD3 PRO 23 2.70 +/- 0.17 99.997% * 99.8441% (0.31 6.75 109.97) = 100.000% kept HA ALA 81 - HD3 PRO 23 15.57 +/- 0.40 0.003% * 0.1559% (0.17 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1514 (2.19, 3.59, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.304, support = 2.21, residual support = 17.8: T HB2 LEU 68 - HA ALA 24 3.90 +/- 0.67 52.172% * 44.7629% (0.50 3.61 29.10) = 61.174% kept HG LEU 68 - HA ALA 24 4.71 +/- 0.77 27.904% * 52.9275% (0.55 3.86 29.10) = 38.687% HB2 MET 26 - HA ALA 24 4.97 +/- 0.14 11.672% * 0.2743% (0.55 0.02 20.58) = 0.084% HG2 GLU- 3 - HA ALA 24 6.89 +/- 1.58 4.750% * 0.2868% (0.57 0.02 18.98) = 0.036% HG3 GLU- 3 - HA ALA 24 6.82 +/- 0.90 2.066% * 0.2868% (0.57 0.02 18.98) = 0.016% HG2 PRO 23 - HA ALA 24 7.07 +/- 0.05 1.377% * 0.1115% (0.22 0.02 14.18) = 0.004% HG3 GLU- 19 - HA ALA 24 15.55 +/- 0.68 0.012% * 0.2482% (0.50 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 13.57 +/- 0.80 0.029% * 0.0402% (0.08 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ALA 24 18.56 +/- 0.72 0.004% * 0.2380% (0.48 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 17.83 +/- 1.03 0.006% * 0.0826% (0.17 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 17.08 +/- 0.37 0.007% * 0.0588% (0.12 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 26.22 +/- 0.59 0.001% * 0.2743% (0.55 0.02 0.02) = 0.000% QG GLU- 101 - HA ALA 24 31.57 +/- 4.16 0.000% * 0.2158% (0.43 0.02 0.02) = 0.000% QG GLU- 98 - HA ALA 24 29.90 +/- 3.11 0.000% * 0.1922% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1515 (1.89, 3.59, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.266, support = 1.97, residual support = 15.5: HB2 LYS+ 69 - HA ALA 24 4.16 +/- 0.42 99.133% * 88.9605% (0.27 1.97 15.46) = 99.992% kept HB2 LYS+ 66 - HA ALA 24 9.83 +/- 0.22 0.655% * 0.7569% (0.22 0.02 0.02) = 0.006% HB3 LYS+ 33 - HA ALA 24 14.00 +/- 0.34 0.081% * 1.2233% (0.36 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA ALA 24 13.88 +/- 0.37 0.085% * 0.3991% (0.12 0.02 0.02) = 0.000% QB GLU- 60 - HA ALA 24 16.36 +/- 0.26 0.030% * 0.8291% (0.24 0.02 0.02) = 0.000% HB VAL 39 - HA ALA 24 19.25 +/- 0.32 0.012% * 1.8088% (0.53 0.02 0.02) = 0.000% QB GLU- 89 - HA ALA 24 27.95 +/- 0.54 0.001% * 1.9078% (0.56 0.02 0.02) = 0.000% QB GLU- 101 - HA ALA 24 31.13 +/- 4.09 0.001% * 2.0124% (0.59 0.02 0.02) = 0.000% QB GLU- 98 - HA ALA 24 29.75 +/- 3.05 0.001% * 1.5413% (0.45 0.02 0.02) = 0.000% QB GLU- 94 - HA ALA 24 28.17 +/- 2.51 0.001% * 0.5608% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 5.42, residual support = 29.1: T HB3 LEU 68 - HA ALA 24 3.19 +/- 0.52 95.738% * 97.8555% (0.53 5.43 29.10) = 99.982% kept QG2 THR 2 - HA ALA 24 6.88 +/- 1.10 4.068% * 0.3942% (0.58 0.02 0.02) = 0.017% HB3 LYS+ 20 - HA ALA 24 10.41 +/- 0.22 0.106% * 0.4013% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ALA 24 14.56 +/- 0.38 0.015% * 0.3607% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA ALA 24 13.32 +/- 0.24 0.024% * 0.2116% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 24 13.47 +/- 0.25 0.024% * 0.1336% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HA ALA 24 13.98 +/- 0.73 0.017% * 0.0895% (0.13 0.02 0.02) = 0.000% QG2 THR 14 - HA ALA 24 19.34 +/- 1.31 0.003% * 0.3882% (0.57 0.02 0.02) = 0.000% QG2 THR 11 - HA ALA 24 17.84 +/- 0.61 0.005% * 0.1653% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.85, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.562, support = 6.62, residual support = 29.1: QD1 LEU 68 - HA ALA 24 3.74 +/- 0.22 82.296% * 97.6166% (0.56 6.62 29.10) = 99.971% kept QD1 LEU 7 - HA ALA 24 5.03 +/- 0.15 14.690% * 0.1170% (0.22 0.02 0.02) = 0.021% QD1 LEU 50 - HA ALA 24 7.41 +/- 0.23 1.424% * 0.1891% (0.36 0.02 0.02) = 0.003% HG LEU 71 - HA ALA 24 7.79 +/- 0.42 1.095% * 0.1641% (0.31 0.02 0.02) = 0.002% QG2 ILE 79 - HA ALA 24 9.73 +/- 0.33 0.282% * 0.2142% (0.41 0.02 0.02) = 0.001% QD1 ILE 9 - HA ALA 24 11.27 +/- 0.90 0.128% * 0.3091% (0.59 0.02 0.02) = 0.000% QG2 ILE 9 - HA ALA 24 13.03 +/- 0.24 0.048% * 0.2950% (0.56 0.02 0.02) = 0.000% QD2 LEU 37 - HA ALA 24 15.11 +/- 0.75 0.021% * 0.2797% (0.53 0.02 0.02) = 0.000% QG2 VAL 39 - HA ALA 24 17.51 +/- 0.31 0.008% * 0.2879% (0.55 0.02 0.02) = 0.000% QG1 VAL 84 - HA ALA 24 19.77 +/- 0.77 0.004% * 0.3009% (0.57 0.02 0.02) = 0.000% QG2 VAL 84 - HA ALA 24 20.76 +/- 0.54 0.003% * 0.2264% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1518 (1.38, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1520 (1.79, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1521 (1.88, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1522 (2.19, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1523 (2.87, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1525 (4.35, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1526 (4.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 4.87, residual support = 9.87: HB2 SER 67 - HA1 GLY 25 2.22 +/- 0.24 99.470% * 97.7944% (0.51 4.87 9.87) = 99.998% kept HA LYS+ 69 - HA1 GLY 25 5.88 +/- 0.19 0.339% * 0.3490% (0.45 0.02 5.18) = 0.001% HA LYS+ 66 - HA1 GLY 25 7.46 +/- 0.24 0.081% * 0.3849% (0.49 0.02 0.02) = 0.000% HA VAL 4 - HA1 GLY 25 7.35 +/- 0.16 0.093% * 0.1976% (0.25 0.02 6.57) = 0.000% HA ALA 65 - HA1 GLY 25 11.26 +/- 0.16 0.007% * 0.4764% (0.61 0.02 0.02) = 0.000% HA ASN 29 - HA1 GLY 25 12.46 +/- 0.15 0.004% * 0.4169% (0.53 0.02 0.02) = 0.000% HA ASP- 75 - HA1 GLY 25 11.48 +/- 0.45 0.006% * 0.1483% (0.19 0.02 0.02) = 0.000% HA LYS+ 58 - HA1 GLY 25 18.39 +/- 0.54 0.000% * 0.0742% (0.09 0.02 0.02) = 0.000% HA ASP- 55 - HA1 GLY 25 22.35 +/- 0.51 0.000% * 0.0742% (0.09 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 25 35.15 +/- 2.94 0.000% * 0.0842% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.589, support = 2.17, residual support = 9.86: HB2 SER 67 - HA2 GLY 25 3.76 +/- 0.26 94.516% * 96.6006% (0.59 2.17 9.87) = 99.968% kept HA VAL 4 - HA2 GLY 25 6.81 +/- 0.15 2.879% * 0.6181% (0.41 0.02 6.57) = 0.019% HA LYS+ 69 - HA2 GLY 25 7.38 +/- 0.19 1.742% * 0.4034% (0.27 0.02 5.18) = 0.008% HA LYS+ 66 - HA2 GLY 25 8.58 +/- 0.30 0.714% * 0.4734% (0.31 0.02 0.02) = 0.004% HA ALA 65 - HA2 GLY 25 12.21 +/- 0.19 0.085% * 0.8512% (0.56 0.02 0.02) = 0.001% HA ASN 29 - HA2 GLY 25 12.97 +/- 0.16 0.059% * 0.5458% (0.36 0.02 0.02) = 0.000% HA LYS+ 58 - HA2 GLY 25 19.93 +/- 0.48 0.005% * 0.3070% (0.20 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 25 53.52 +/- 9.49 0.000% * 0.2003% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 1.5, residual support = 9.87: HA SER 67 - HA1 GLY 25 4.37 +/- 0.10 99.886% * 91.8233% (0.35 1.50 9.87) = 99.998% kept HA LEU 61 - HA1 GLY 25 14.07 +/- 0.37 0.092% * 1.2246% (0.35 0.02 0.02) = 0.001% HA ARG+ 47 - HA1 GLY 25 20.56 +/- 0.42 0.009% * 1.7320% (0.49 0.02 0.02) = 0.000% HA PRO 17 - HA1 GLY 25 23.78 +/- 0.46 0.004% * 2.1630% (0.62 0.02 0.02) = 0.000% HA THR 42 - HA1 GLY 25 21.41 +/- 0.46 0.007% * 0.9697% (0.28 0.02 0.02) = 0.000% HA ASP- 15 - HA1 GLY 25 28.46 +/- 1.25 0.001% * 2.0874% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.474, support = 0.0199, residual support = 9.84: HA SER 67 - HA2 GLY 25 5.58 +/- 0.07 99.695% * 17.6384% (0.48 0.02 9.87) = 99.707% kept HA LEU 61 - HA2 GLY 25 15.45 +/- 0.34 0.223% * 17.6384% (0.48 0.02 0.02) = 0.223% HA ARG+ 47 - HA2 GLY 25 21.47 +/- 0.38 0.031% * 21.2582% (0.57 0.02 0.02) = 0.037% HA PRO 17 - HA2 GLY 25 24.08 +/- 0.38 0.015% * 20.3341% (0.55 0.02 0.02) = 0.018% HA THR 42 - HA2 GLY 25 21.59 +/- 0.44 0.030% * 5.4926% (0.15 0.02 0.02) = 0.009% HA ASP- 15 - HA2 GLY 25 28.95 +/- 1.24 0.005% * 17.6384% (0.48 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 9 structures by 0.08 A, eliminated. Peak unassigned. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.34, residual support = 110.0: QD TYR 22 - HD2 PRO 23 2.97 +/- 0.06 99.983% * 99.5064% (0.49 6.34 109.97) = 100.000% kept QD TYR 77 - HD2 PRO 23 12.75 +/- 0.26 0.016% * 0.3031% (0.47 0.02 0.02) = 0.000% HD22 ASN 88 - HD2 PRO 23 24.72 +/- 0.67 0.000% * 0.1905% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 5.78, residual support = 110.0: QD TYR 22 - HD3 PRO 23 2.98 +/- 0.10 99.976% * 99.4907% (0.45 5.78 109.97) = 100.000% kept QD TYR 77 - HD3 PRO 23 12.04 +/- 0.34 0.024% * 0.3694% (0.48 0.02 0.02) = 0.000% HD22 ASN 88 - HD3 PRO 23 23.92 +/- 0.75 0.000% * 0.1399% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 5.83, residual support = 29.1: HN MET 26 - HG3 PRO 23 2.90 +/- 0.28 99.975% * 99.5211% (0.34 5.83 29.08) = 100.000% kept HN LYS+ 66 - HG3 PRO 23 12.07 +/- 0.25 0.024% * 0.0557% (0.06 0.02 0.02) = 0.000% HE21 GLN 49 - HG3 PRO 23 21.24 +/- 0.62 0.001% * 0.1898% (0.19 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 PRO 23 73.11 +/- 8.55 0.000% * 0.2334% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.348, support = 4.71, residual support = 14.2: HN ALA 24 - HG3 PRO 23 5.28 +/- 0.09 99.564% * 99.1210% (0.35 4.71 14.18) = 99.998% kept HN ALA 65 - HG3 PRO 23 13.11 +/- 0.31 0.428% * 0.4210% (0.35 0.02 0.02) = 0.002% HD21 ASN 12 - HG3 PRO 23 25.44 +/- 0.51 0.008% * 0.1088% (0.09 0.02 0.02) = 0.000% HN LYS+ 109 - HG3 PRO 23 46.12 +/- 8.59 0.001% * 0.3493% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 2.31, residual support = 29.1: HN MET 26 - HG2 PRO 23 4.42 +/- 0.29 99.874% * 98.7996% (0.91 2.31 29.08) = 100.000% kept HN LYS+ 66 - HG2 PRO 23 13.81 +/- 0.25 0.119% * 0.1395% (0.15 0.02 0.02) = 0.000% HE21 GLN 49 - HG2 PRO 23 22.55 +/- 0.57 0.006% * 0.4758% (0.51 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 PRO 23 73.27 +/- 8.41 0.000% * 0.5851% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1537 (4.78, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1539 (6.71, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1540 (7.42, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1541 (7.99, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1542 (8.12, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1543 (8.45, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1544 (8.86, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 2.31, residual support = 43.6: T QE TYR 5 - HA ALA 24 3.32 +/- 0.37 100.000% *100.0000% (0.43 2.31 43.57) = 100.000% kept Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 2.96, residual support = 43.6: T QD TYR 5 - HA ALA 24 2.40 +/- 0.29 99.996% * 99.3041% (0.56 2.96 43.57) = 100.000% kept QD PHE 51 - HA ALA 24 13.81 +/- 0.41 0.004% * 0.6959% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 4.87, residual support = 20.6: HN MET 26 - HA ALA 24 3.96 +/- 0.28 99.991% * 99.4442% (0.58 4.87 20.58) = 100.000% kept HE21 GLN 49 - HA ALA 24 18.73 +/- 0.72 0.009% * 0.2530% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA ALA 24 74.98 +/- 8.24 0.000% * 0.3029% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 3.62, residual support = 12.5: O HN ALA 24 - HA ALA 24 2.77 +/- 0.04 99.987% * 98.9033% (0.59 3.62 12.46) = 100.000% kept HN ALA 65 - HA ALA 24 12.36 +/- 0.30 0.013% * 0.5091% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 24.86 +/- 0.58 0.000% * 0.1091% (0.12 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 24 47.82 +/- 7.80 0.000% * 0.4784% (0.52 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.589, support = 4.96, residual support = 19.0: O HN GLY 25 - HA ALA 24 3.49 +/- 0.05 99.761% * 98.7290% (0.59 4.96 19.01) = 99.999% kept HN THR 2 - HA ALA 24 10.39 +/- 0.60 0.156% * 0.1956% (0.29 0.02 0.02) = 0.000% HN GLU- 8 - HA ALA 24 11.43 +/- 0.27 0.082% * 0.3603% (0.53 0.02 0.02) = 0.000% HN TYR 100 - HA ALA 24 32.93 +/- 4.46 0.000% * 0.2917% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 40.82 +/- 6.32 0.000% * 0.1002% (0.15 0.02 0.02) = 0.000% HN LYS+ 119 - HA ALA 24 77.88 +/- 8.14 0.000% * 0.2437% (0.36 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 69.55 +/- 8.27 0.000% * 0.0795% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 6.16, residual support = 15.5: HN LYS+ 69 - HA ALA 24 4.13 +/- 0.23 99.997% * 99.3467% (0.50 6.16 15.46) = 100.000% kept HN ASP- 15 - HA ALA 24 25.10 +/- 0.29 0.002% * 0.2805% (0.43 0.02 0.02) = 0.000% HN GLU- 89 - HA ALA 24 30.13 +/- 0.97 0.001% * 0.3728% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.67, residual support = 43.6: HN TYR 5 - HA ALA 24 3.88 +/- 0.23 99.936% * 99.5208% (0.59 4.67 43.57) = 100.000% kept HN MET 18 - HA ALA 24 17.52 +/- 0.35 0.012% * 0.3946% (0.55 0.02 0.02) = 0.000% HN THR 62 - HA ALA 24 13.92 +/- 0.37 0.052% * 0.0846% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.42, residual support = 33.0: O HN MET 26 - HA1 GLY 25 3.48 +/- 0.13 99.998% * 99.5011% (0.60 5.42 33.03) = 100.000% kept HE21 GLN 49 - HA1 GLY 25 20.87 +/- 0.95 0.002% * 0.2271% (0.37 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 76.19 +/- 9.48 0.000% * 0.2718% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 3.62, residual support = 17.5: O HN GLY 25 - HA1 GLY 25 2.90 +/- 0.02 99.947% * 98.2505% (0.58 3.62 17.55) = 100.000% kept HN THR 2 - HA1 GLY 25 10.44 +/- 0.49 0.049% * 0.1431% (0.15 0.02 0.02) = 0.000% HN GLU- 8 - HA1 GLY 25 15.77 +/- 0.34 0.004% * 0.3714% (0.40 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 34.19 +/- 5.27 0.000% * 0.5430% (0.58 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 44.53 +/- 8.83 0.000% * 0.1005% (0.11 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 61.68 +/- 9.60 0.000% * 0.1596% (0.17 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 70.84 +/- 9.71 0.000% * 0.2360% (0.25 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 79.09 +/- 9.42 0.000% * 0.1958% (0.21 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 1.93, residual support = 5.18: HN LYS+ 69 - HA1 GLY 25 3.69 +/- 0.15 99.999% * 98.2442% (0.61 1.93 5.18) = 100.000% kept HN ASP- 15 - HA1 GLY 25 29.01 +/- 0.36 0.000% * 0.9712% (0.58 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 25 32.98 +/- 1.09 0.000% * 0.7846% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 4.94, residual support = 33.0: O HN MET 26 - HA2 GLY 25 3.16 +/- 0.17 99.999% * 99.4530% (0.58 4.94 33.03) = 100.000% kept HE21 GLN 49 - HA2 GLY 25 22.12 +/- 0.84 0.001% * 0.2490% (0.36 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 76.24 +/- 9.42 0.000% * 0.2981% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 2.91, residual support = 17.5: O HN GLY 25 - HA2 GLY 25 2.30 +/- 0.03 99.983% * 97.8333% (0.56 2.91 17.55) = 100.000% kept HN THR 2 - HA2 GLY 25 9.94 +/- 0.35 0.016% * 0.1773% (0.15 0.02 0.02) = 0.000% HN GLU- 8 - HA2 GLY 25 16.31 +/- 0.29 0.001% * 0.4599% (0.38 0.02 0.02) = 0.000% HN TYR 100 - HA2 GLY 25 34.46 +/- 5.29 0.000% * 0.6725% (0.56 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 44.58 +/- 8.85 0.000% * 0.1245% (0.10 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 61.72 +/- 9.67 0.000% * 0.1977% (0.17 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 70.87 +/- 9.75 0.000% * 0.2923% (0.24 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 79.13 +/- 9.45 0.000% * 0.2425% (0.20 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 1.32, residual support = 5.18: HN LYS+ 69 - HA2 GLY 25 5.34 +/- 0.14 99.989% * 97.0504% (0.56 1.32 5.18) = 100.000% kept HN ASP- 15 - HA2 GLY 25 29.40 +/- 0.29 0.004% * 1.5400% (0.59 0.02 0.02) = 0.000% HN ALA 13 - HA2 GLY 25 28.50 +/- 0.38 0.004% * 0.3459% (0.13 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 25 33.71 +/- 1.00 0.002% * 0.7563% (0.29 0.02 0.02) = 0.000% HN SER 95 - HA2 GLY 25 34.78 +/- 2.33 0.001% * 0.3075% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.951, support = 2.99, residual support = 29.1: HD3 PRO 23 - HG2 MET 26 3.34 +/- 0.75 85.992% * 97.6570% (0.95 2.99 29.08) = 99.904% kept HB3 SER 27 - HG2 MET 26 5.40 +/- 0.64 13.605% * 0.5872% (0.86 0.02 64.78) = 0.095% HA LYS+ 33 - HG2 MET 26 8.98 +/- 0.28 0.332% * 0.1688% (0.25 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 MET 26 15.84 +/- 0.75 0.009% * 0.6635% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 26 12.56 +/- 0.27 0.039% * 0.1186% (0.17 0.02 0.02) = 0.000% HA VAL 38 - HG2 MET 26 13.76 +/- 0.40 0.021% * 0.2089% (0.30 0.02 0.02) = 0.000% QA GLY 86 - HG2 MET 26 21.87 +/- 1.01 0.001% * 0.4916% (0.72 0.02 0.02) = 0.000% QA GLY 87 - HG2 MET 26 23.67 +/- 0.82 0.001% * 0.1044% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.194, support = 2.77, residual support = 29.0: T HD3 PRO 23 - HB3 MET 26 3.13 +/- 0.57 91.849% * 89.2755% (0.19 2.77 29.08) = 99.880% kept HB3 SER 27 - HB3 MET 26 6.05 +/- 0.30 2.760% * 1.6816% (0.51 0.02 64.78) = 0.057% HA LEU 68 - HB3 MET 26 5.96 +/- 0.56 3.480% * 1.0382% (0.31 0.02 43.56) = 0.044% HB3 SER 67 - HB3 MET 26 7.00 +/- 0.94 1.812% * 0.7899% (0.24 0.02 4.33) = 0.017% HA LYS+ 33 - HB3 MET 26 11.00 +/- 0.40 0.072% * 2.1906% (0.66 0.02 0.02) = 0.002% HA VAL 38 - HB3 MET 26 15.53 +/- 0.37 0.009% * 2.2699% (0.69 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 MET 26 14.53 +/- 0.59 0.013% * 0.7148% (0.22 0.02 0.02) = 0.000% HA VAL 39 - HB3 MET 26 17.46 +/- 0.43 0.004% * 0.3573% (0.11 0.02 0.02) = 0.000% HB3 SER 45 - HB3 MET 26 21.41 +/- 0.71 0.001% * 1.0382% (0.31 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 MET 26 43.68 +/- 8.10 0.000% * 0.6439% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.29, residual support = 154.1: O HN MET 26 - HB3 MET 26 2.69 +/- 0.27 99.999% * 99.5693% (0.69 6.29 154.10) = 100.000% kept HE21 GLN 49 - HB3 MET 26 17.98 +/- 1.05 0.001% * 0.1960% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB3 MET 26 72.12 +/- 8.43 0.000% * 0.2347% (0.51 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 5.62, residual support = 64.8: HN SER 27 - HB3 MET 26 3.83 +/- 0.27 99.319% * 99.8491% (0.51 5.62 64.78) = 99.999% kept HN LEU 7 - HB3 MET 26 9.01 +/- 0.45 0.681% * 0.1509% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 6.29, residual support = 154.1: HN MET 26 - HG2 MET 26 4.57 +/- 0.06 99.192% * 99.5776% (0.79 6.29 154.10) = 99.999% kept HN LYS+ 66 - HG2 MET 26 10.35 +/- 0.57 0.780% * 0.1100% (0.27 0.02 0.02) = 0.001% HE21 GLN 49 - HG2 MET 26 17.92 +/- 0.78 0.028% * 0.1350% (0.34 0.02 0.02) = 0.000% HZ2 TRP 117 - HG2 MET 26 70.88 +/- 8.37 0.000% * 0.1774% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 2.28, residual support = 5.0: HN LEU 31 - HG2 MET 26 3.33 +/- 0.52 99.842% * 91.3737% (0.60 2.28 5.00) = 99.999% kept HN GLY 64 - HG2 MET 26 10.05 +/- 0.76 0.155% * 0.8536% (0.64 0.02 0.02) = 0.001% HN GLY 86 - HG2 MET 26 22.99 +/- 0.54 0.001% * 0.8536% (0.64 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 26 28.07 +/- 4.08 0.001% * 1.2734% (0.95 0.02 0.02) = 0.000% HN GLY 87 - HG2 MET 26 24.85 +/- 0.60 0.001% * 0.9064% (0.68 0.02 0.02) = 0.000% HN MET 96 - HG2 MET 26 28.92 +/- 2.48 0.000% * 1.2181% (0.91 0.02 0.02) = 0.000% HN TYR 107 - HG2 MET 26 38.82 +/- 7.79 0.000% * 0.9582% (0.72 0.02 0.02) = 0.000% HN GLY 108 - HG2 MET 26 41.66 +/- 7.84 0.000% * 1.2734% (0.95 0.02 0.02) = 0.000% HN SER 113 - HG2 MET 26 56.31 +/- 8.61 0.000% * 0.7471% (0.56 0.02 0.02) = 0.000% HN ALA 116 - HG2 MET 26 65.55 +/- 8.63 0.000% * 0.5425% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 6.53, residual support = 64.8: HN SER 27 - HG2 MET 26 3.44 +/- 0.62 99.509% * 99.9562% (0.93 6.53 64.78) = 100.000% kept HN LEU 7 - HG2 MET 26 9.53 +/- 0.70 0.491% * 0.0438% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 6.52, residual support = 154.1: HN MET 26 - HG3 MET 26 4.36 +/- 0.15 99.981% * 99.5850% (0.94 6.52 154.10) = 100.000% kept HE21 GLN 49 - HG3 MET 26 18.54 +/- 1.01 0.019% * 0.1889% (0.58 0.02 0.02) = 0.000% HZ2 TRP 117 - HG3 MET 26 71.20 +/- 8.82 0.000% * 0.2261% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.579, support = 0.75, residual support = 5.0: HN LEU 31 - HG3 MET 26 3.52 +/- 0.45 99.750% * 77.6746% (0.58 0.75 5.00) = 99.993% kept HN GLY 64 - HG3 MET 26 9.78 +/- 0.55 0.247% * 2.2092% (0.62 0.02 0.02) = 0.007% HN LYS+ 99 - HG3 MET 26 28.50 +/- 4.33 0.001% * 3.2957% (0.92 0.02 0.02) = 0.000% HN GLY 86 - HG3 MET 26 23.64 +/- 0.76 0.001% * 2.2092% (0.62 0.02 0.02) = 0.000% HN GLY 87 - HG3 MET 26 25.51 +/- 0.68 0.001% * 2.3458% (0.66 0.02 0.02) = 0.000% HN MET 96 - HG3 MET 26 29.31 +/- 2.64 0.000% * 3.1525% (0.88 0.02 0.02) = 0.000% HN TYR 107 - HG3 MET 26 39.30 +/- 8.25 0.000% * 2.4798% (0.69 0.02 0.02) = 0.000% HN GLY 108 - HG3 MET 26 42.12 +/- 8.29 0.000% * 3.2957% (0.92 0.02 0.02) = 0.000% HN SER 113 - HG3 MET 26 56.69 +/- 9.09 0.000% * 1.9334% (0.54 0.02 0.02) = 0.000% HN ALA 116 - HG3 MET 26 65.89 +/- 9.08 0.000% * 1.4040% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.03, residual support = 64.8: HN SER 27 - HG3 MET 26 2.37 +/- 0.65 99.888% * 99.9526% (0.90 6.03 64.78) = 100.000% kept HN LEU 7 - HG3 MET 26 10.68 +/- 0.83 0.112% * 0.0474% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.29, residual support = 154.1: O HN MET 26 - HB2 MET 26 2.29 +/- 0.24 100.000% * 99.5693% (0.69 6.29 154.10) = 100.000% kept HE21 GLN 49 - HB2 MET 26 19.12 +/- 0.72 0.000% * 0.1960% (0.42 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 72.68 +/- 8.36 0.000% * 0.2347% (0.51 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 5.62, residual support = 64.8: HN SER 27 - HB2 MET 26 4.12 +/- 0.26 99.094% * 99.9491% (0.66 5.62 64.78) = 100.000% kept HN LEU 7 - HB2 MET 26 9.17 +/- 0.34 0.906% * 0.0509% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.378, support = 0.0108, residual support = 0.0108: HN GLU- 19 - HB2 MET 26 15.69 +/- 0.19 24.929% * 42.1118% (0.70 0.02 0.02) = 54.104% kept HN LEU 61 - HB2 MET 26 14.64 +/- 0.67 38.579% * 11.7347% (0.19 0.02 0.02) = 23.332% HN MET 1 - HB2 MET 26 15.18 +/- 0.87 31.945% * 10.5240% (0.17 0.02 0.02) = 17.326% HN LEU 57 - HB2 MET 26 21.34 +/- 0.68 3.970% * 23.8948% (0.40 0.02 0.02) = 4.889% HN GLU- 94 - HB2 MET 26 29.72 +/- 1.91 0.577% * 11.7347% (0.19 0.02 0.02) = 0.349% Distance limit 5.50 A violated in 20 structures by 10.19 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 6.29, residual support = 154.1: O HN MET 26 - HA MET 26 2.68 +/- 0.07 99.938% * 99.3831% (0.80 6.29 154.10) = 100.000% kept HN LYS+ 66 - HA MET 26 9.29 +/- 0.24 0.060% * 0.1098% (0.28 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.12 +/- 0.74 0.001% * 0.1347% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 32.55 +/- 6.62 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 26.01 +/- 2.80 0.000% * 0.0357% (0.09 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 33.29 +/- 5.12 0.000% * 0.0837% (0.21 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 49.42 +/- 5.86 0.000% * 0.0469% (0.12 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 73.05 +/- 9.23 0.000% * 0.1770% (0.45 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 5.62, residual support = 64.8: O HN SER 27 - HA MET 26 2.35 +/- 0.09 99.993% * 99.7154% (0.72 5.62 64.78) = 100.000% kept HN LEU 7 - HA MET 26 11.74 +/- 0.39 0.007% * 0.1507% (0.31 0.02 0.02) = 0.000% HN SER 27 - HA GLU- 101 30.44 +/- 5.75 0.000% * 0.0939% (0.19 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 30.50 +/- 3.27 0.000% * 0.0399% (0.08 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 4.74, residual support = 29.1: HD3 PRO 23 - HB2 MET 26 2.27 +/- 0.53 99.337% * 98.2091% (0.53 4.74 29.08) = 99.996% kept HB3 SER 27 - HB2 MET 26 6.48 +/- 0.44 0.642% * 0.5415% (0.70 0.02 64.78) = 0.004% HA LYS+ 33 - HB2 MET 26 11.49 +/- 0.32 0.016% * 0.2642% (0.34 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 MET 26 14.78 +/- 0.47 0.003% * 0.4346% (0.56 0.02 0.02) = 0.000% HA VAL 38 - HB2 MET 26 15.69 +/- 0.35 0.002% * 0.3073% (0.40 0.02 0.02) = 0.000% QA GLY 86 - HB2 MET 26 23.83 +/- 1.08 0.000% * 0.2433% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 0.75, residual support = 29.1: T HD2 PRO 23 - HB2 MET 26 3.69 +/- 0.67 99.990% * 96.7981% (0.68 0.75 29.08) = 100.000% kept HA1 GLY 40 - HB2 MET 26 18.82 +/- 0.53 0.009% * 1.4072% (0.37 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 26 38.47 +/- 7.35 0.000% * 0.5955% (0.16 0.02 0.02) = 0.000% HA VAL 114 - HB2 MET 26 62.01 +/- 8.52 0.000% * 1.1992% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 1.6, residual support = 32.7: HB3 SER 27 - HG3 MET 26 4.41 +/- 0.78 41.657% * 58.0683% (0.95 3.18 64.78) = 50.403% kept HD3 PRO 23 - HG3 MET 26 3.99 +/- 0.30 57.929% * 41.0883% (0.73 2.94 29.08) = 49.595% HA LYS+ 33 - HG3 MET 26 9.23 +/- 0.30 0.377% * 0.1783% (0.46 0.02 0.02) = 0.001% HA VAL 38 - HG3 MET 26 14.61 +/- 0.54 0.025% * 0.2074% (0.54 0.02 0.02) = 0.000% HA2 GLY 76 - HG3 MET 26 16.81 +/- 0.74 0.010% * 0.2934% (0.76 0.02 0.02) = 0.000% QA GLY 86 - HG3 MET 26 22.46 +/- 1.18 0.002% * 0.1642% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.09 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.684, support = 5.0, residual support = 154.0: O T HG2 MET 26 - HA MET 26 3.55 +/- 0.28 68.610% * 95.0349% (0.68 5.00 154.10) = 99.909% kept HB2 ASP- 30 - HA MET 26 4.09 +/- 0.21 31.023% * 0.1888% (0.34 0.02 0.02) = 0.090% HE2 LYS+ 33 - HA MET 26 11.44 +/- 1.32 0.082% * 0.5522% (0.99 0.02 0.02) = 0.001% HB2 ASP- 70 - HA MET 26 9.94 +/- 0.39 0.155% * 0.1888% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA MET 26 12.33 +/- 0.57 0.042% * 0.5522% (0.99 0.02 0.02) = 0.000% HB2 ASP- 63 - HA MET 26 12.16 +/- 0.92 0.048% * 0.1888% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA MET 26 18.37 +/- 1.16 0.004% * 0.5522% (0.99 0.02 0.02) = 0.000% HB2 PHE 51 - HA MET 26 19.74 +/- 0.70 0.002% * 0.4963% (0.89 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA MET 26 15.03 +/- 0.72 0.013% * 0.0854% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 101 22.12 +/- 5.74 0.005% * 0.1462% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA GLU- 101 22.69 +/- 5.62 0.005% * 0.1462% (0.26 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 19.63 +/- 2.31 0.004% * 0.1271% (0.23 0.02 0.02) = 0.000% HB2 ASP- 55 - HA MET 26 24.90 +/- 0.61 0.001% * 0.3133% (0.56 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 25.70 +/- 0.59 0.000% * 0.2481% (0.45 0.02 0.02) = 0.000% HB3 PHE 16 - HA GLU- 101 24.58 +/- 5.34 0.002% * 0.0657% (0.12 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 30.08 +/- 6.07 0.002% * 0.0500% (0.09 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 28.61 +/- 5.69 0.001% * 0.0500% (0.09 0.02 0.02) = 0.000% T HG2 MET 26 - HA GLU- 101 29.29 +/- 4.84 0.000% * 0.1007% (0.18 0.02 0.02) = 0.000% HB3 TYR 107 - HA MET 26 42.56 +/- 8.64 0.000% * 0.4800% (0.86 0.02 0.02) = 0.000% HB2 PHE 51 - HA GLU- 101 31.52 +/- 2.53 0.000% * 0.1314% (0.24 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 35.79 +/- 3.58 0.000% * 0.1462% (0.26 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 36.10 +/- 5.91 0.000% * 0.0500% (0.09 0.02 0.02) = 0.000% HB2 ASP- 55 - HA GLU- 101 32.84 +/- 2.83 0.000% * 0.0830% (0.15 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 38.83 +/- 3.58 0.000% * 0.0226% (0.04 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.23, residual support = 154.1: O T HG3 MET 26 - HA MET 26 2.67 +/- 0.42 99.967% * 99.6651% (0.99 5.23 154.10) = 100.000% kept HB3 ASP- 83 - HA GLU- 101 15.54 +/- 3.32 0.032% * 0.0312% (0.08 0.02 0.02) = 0.000% HB3 ASP- 83 - HA MET 26 22.76 +/- 0.88 0.000% * 0.1180% (0.31 0.02 0.02) = 0.000% T HG3 MET 26 - HA GLU- 101 29.72 +/- 5.28 0.000% * 0.1010% (0.26 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 25.30 +/- 0.55 0.000% * 0.0670% (0.17 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 32.84 +/- 3.09 0.000% * 0.0177% (0.05 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.918, support = 4.99, residual support = 153.8: O T HB2 MET 26 - HA MET 26 2.69 +/- 0.17 37.244% * 95.1603% (0.92 5.00 154.10) = 99.796% kept O T QG GLU- 101 - HA GLU- 101 2.49 +/- 0.50 61.187% * 0.1092% (0.26 0.02 14.87) = 0.188% HG LEU 68 - HA MET 26 5.88 +/- 1.46 1.160% * 0.3806% (0.92 0.02 43.56) = 0.012% HB2 LEU 68 - HA MET 26 6.70 +/- 0.92 0.225% * 0.4042% (0.98 0.02 43.56) = 0.003% T HG2 GLU- 3 - HA MET 26 8.78 +/- 1.50 0.047% * 0.3577% (0.86 0.02 0.02) = 0.000% T QG GLU- 98 - HA GLU- 101 8.02 +/- 1.44 0.101% * 0.1082% (0.26 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA MET 26 9.03 +/- 0.79 0.026% * 0.3577% (0.86 0.02 0.02) = 0.000% HB ILE 48 - HA MET 26 13.46 +/- 0.63 0.002% * 0.2007% (0.49 0.02 0.02) = 0.000% HB2 GLU- 36 - HA MET 26 15.07 +/- 1.00 0.001% * 0.2994% (0.72 0.02 0.02) = 0.000% T QG GLU- 89 - HA GLU- 101 17.06 +/- 4.92 0.003% * 0.1008% (0.24 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 15.35 +/- 0.85 0.001% * 0.1407% (0.34 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA MET 26 18.30 +/- 0.36 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 19.01 +/- 3.48 0.000% * 0.0793% (0.19 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 18.85 +/- 4.28 0.001% * 0.0372% (0.09 0.02 0.02) = 0.000% T QG GLU- 98 - HA MET 26 27.78 +/- 3.72 0.000% * 0.4087% (0.99 0.02 0.02) = 0.000% T QG GLU- 101 - HA MET 26 29.42 +/- 4.95 0.000% * 0.4123% (1.00 0.02 0.02) = 0.000% T QG GLU- 89 - HA MET 26 26.96 +/- 0.51 0.000% * 0.3806% (0.92 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 24.16 +/- 3.58 0.000% * 0.0531% (0.13 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 31.04 +/- 4.78 0.000% * 0.1008% (0.24 0.02 0.02) = 0.000% T HB2 MET 26 - HA GLU- 101 31.46 +/- 4.98 0.000% * 0.1008% (0.24 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 31.94 +/- 4.51 0.000% * 0.1070% (0.26 0.02 0.02) = 0.000% T HG3 GLU- 19 - HA GLU- 101 30.68 +/- 3.90 0.000% * 0.1070% (0.26 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 39.21 +/- 4.99 0.000% * 0.0947% (0.23 0.02 0.02) = 0.000% T HG2 GLU- 3 - HA GLU- 101 39.30 +/- 5.05 0.000% * 0.0947% (0.23 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.994, support = 5.0, residual support = 154.0: O T HB3 MET 26 - HA MET 26 2.99 +/- 0.16 49.236% * 97.2098% (0.99 5.00 154.10) = 99.934% kept HG3 PRO 23 - HA MET 26 3.01 +/- 0.20 47.953% * 0.0601% (0.15 0.02 29.08) = 0.060% QG MET 102 - HA GLU- 101 5.20 +/- 0.67 2.661% * 0.0895% (0.23 0.02 8.50) = 0.005% HB3 LYS+ 34 - HA MET 26 8.58 +/- 0.35 0.091% * 0.2364% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA MET 26 9.55 +/- 0.30 0.046% * 0.1203% (0.31 0.02 0.02) = 0.000% HB2 GLU- 19 - HA MET 26 16.70 +/- 0.31 0.002% * 0.3761% (0.96 0.02 0.02) = 0.000% HB ILE 9 - HA MET 26 17.14 +/- 0.36 0.001% * 0.2978% (0.76 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 15.12 +/- 0.60 0.003% * 0.0601% (0.15 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 18.79 +/- 0.36 0.001% * 0.2050% (0.52 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 17.70 +/- 0.42 0.001% * 0.1329% (0.34 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 17.71 +/- 2.73 0.002% * 0.0543% (0.14 0.02 0.02) = 0.000% QG MET 102 - HA MET 26 28.99 +/- 6.44 0.000% * 0.3380% (0.86 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 24.49 +/- 0.61 0.000% * 0.2978% (0.76 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 19.08 +/- 3.90 0.001% * 0.0159% (0.04 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 23.73 +/- 3.38 0.000% * 0.0789% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 23.89 +/- 5.23 0.000% * 0.0318% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 25.08 +/- 4.26 0.000% * 0.0626% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 25.48 +/- 4.01 0.000% * 0.0352% (0.09 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 29.09 +/- 4.77 0.000% * 0.0789% (0.20 0.02 0.02) = 0.000% T HB3 MET 26 - HA GLU- 101 30.97 +/- 4.80 0.000% * 0.1030% (0.26 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 101 30.23 +/- 3.68 0.000% * 0.0996% (0.25 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 32.39 +/- 5.05 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1581 (1.83, 2.95, 31.84 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 32 - HG2 MET 26 7.62 +/- 0.69 29.373% * 16.5652% (0.98 0.02 0.02) = 39.343% HG LEU 35 - HG2 MET 26 8.08 +/- 0.65 20.936% * 13.2939% (0.79 0.02 0.02) = 22.505% QB LYS+ 32 - HG2 MET 26 7.49 +/- 0.38 30.189% * 7.4432% (0.44 0.02 0.02) = 18.169% HB2 LEU 35 - HG2 MET 26 8.51 +/- 0.42 14.398% * 13.2939% (0.79 0.02 0.02) = 15.477% HB2 LEU 50 - HG2 MET 26 11.30 +/- 0.57 2.645% * 16.0221% (0.95 0.02 0.02) = 3.426% T HB3 MET 46 - HG2 MET 26 13.85 +/- 0.37 0.753% * 10.0696% (0.60 0.02 0.02) = 0.613% QG2 THR 10 - HG2 MET 26 13.44 +/- 0.55 0.932% * 2.7072% (0.16 0.02 0.02) = 0.204% HB3 LYS+ 58 - HG2 MET 26 15.69 +/- 0.64 0.356% * 3.7748% (0.22 0.02 0.02) = 0.109% HB VAL 82 - HG2 MET 26 18.61 +/- 0.72 0.132% * 7.4432% (0.44 0.02 0.02) = 0.079% HB2 LYS+ 58 - HG2 MET 26 16.74 +/- 0.62 0.241% * 2.5616% (0.15 0.02 0.02) = 0.050% HG3 PRO 17 - HG2 MET 26 22.38 +/- 0.97 0.045% * 6.8253% (0.41 0.02 0.02) = 0.025% Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.819, support = 1.42, residual support = 4.97: HB3 LEU 31 - HG2 MET 26 4.22 +/- 0.88 57.568% * 90.5505% (0.82 1.43 5.00) = 99.442% kept T HG LEU 31 - HG2 MET 26 4.58 +/- 0.22 41.260% * 0.6784% (0.44 0.02 5.00) = 0.534% QG LYS+ 21 - HG2 MET 26 9.49 +/- 0.85 0.682% * 1.0394% (0.68 0.02 0.02) = 0.014% HG13 ILE 79 - HG2 MET 26 11.09 +/- 0.64 0.212% * 1.5132% (0.99 0.02 0.02) = 0.006% HG LEU 50 - HG2 MET 26 12.97 +/- 1.12 0.089% * 0.9789% (0.64 0.02 0.02) = 0.002% QG2 THR 10 - HG2 MET 26 13.44 +/- 0.55 0.067% * 1.1427% (0.75 0.02 0.02) = 0.001% HG12 ILE 48 - HG2 MET 26 12.16 +/- 0.63 0.115% * 0.5161% (0.34 0.02 0.02) = 0.001% QG LYS+ 99 - HG2 MET 26 24.18 +/- 4.40 0.005% * 1.5132% (0.99 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 MET 26 25.59 +/- 1.78 0.001% * 0.5679% (0.37 0.02 0.02) = 0.000% QB ALA 116 - HG2 MET 26 55.12 +/- 7.05 0.000% * 1.4998% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.885, support = 5.84, residual support = 43.6: QD1 LEU 68 - HG2 MET 26 3.07 +/- 0.17 96.862% * 97.1141% (0.88 5.84 43.56) = 99.995% kept QD1 LEU 7 - HG2 MET 26 5.84 +/- 0.60 2.320% * 0.1145% (0.30 0.02 0.02) = 0.003% QG2 ILE 79 - HG2 MET 26 8.73 +/- 0.51 0.193% * 0.2836% (0.75 0.02 0.02) = 0.001% QD1 ILE 9 - HG2 MET 26 9.26 +/- 0.74 0.146% * 0.3710% (0.99 0.02 0.02) = 0.001% HG LEU 71 - HG2 MET 26 8.66 +/- 0.47 0.209% * 0.2250% (0.60 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 MET 26 10.18 +/- 0.61 0.086% * 0.3099% (0.82 0.02 0.02) = 0.000% QG2 ILE 9 - HG2 MET 26 10.69 +/- 0.54 0.058% * 0.3637% (0.97 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 26 9.61 +/- 0.48 0.107% * 0.1952% (0.52 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 MET 26 13.75 +/- 0.29 0.013% * 0.3581% (0.95 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 MET 26 16.99 +/- 0.72 0.004% * 0.3678% (0.98 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 MET 26 17.86 +/- 0.48 0.003% * 0.2971% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.37, support = 2.95, residual support = 43.5: QD2 LEU 68 - HG2 MET 26 4.30 +/- 0.65 89.267% * 97.3891% (0.37 2.96 43.56) = 99.843% kept QD1 LEU 35 - HG2 MET 26 7.28 +/- 0.88 7.229% * 1.2055% (0.68 0.02 0.02) = 0.100% QB ALA 24 - HG2 MET 26 7.68 +/- 0.16 3.504% * 1.4053% (0.79 0.02 20.58) = 0.057% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1585 (2.19, 2.42, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.856, support = 5.22, residual support = 154.1: O T HB2 MET 26 - HG3 MET 26 2.89 +/- 0.18 93.494% * 96.5794% (0.86 5.23 154.10) = 99.979% kept HG LEU 68 - HG3 MET 26 5.54 +/- 0.90 2.942% * 0.3697% (0.86 0.02 43.56) = 0.012% HG2 PRO 23 - HG3 MET 26 5.32 +/- 0.27 2.549% * 0.1695% (0.39 0.02 29.08) = 0.005% HB2 LEU 68 - HG3 MET 26 6.72 +/- 0.75 0.892% * 0.3300% (0.76 0.02 43.56) = 0.003% HG2 GLU- 3 - HG3 MET 26 10.89 +/- 1.49 0.051% * 0.3899% (0.90 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 MET 26 11.05 +/- 0.74 0.035% * 0.3899% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 MET 26 12.85 +/- 0.88 0.015% * 0.3443% (0.80 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 MET 26 12.57 +/- 1.00 0.016% * 0.1028% (0.24 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 MET 26 17.02 +/- 0.67 0.002% * 0.3300% (0.76 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 16.56 +/- 0.85 0.003% * 0.0918% (0.21 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 24.90 +/- 0.70 0.000% * 0.3697% (0.86 0.02 0.02) = 0.000% QG GLU- 98 - HG3 MET 26 25.75 +/- 3.54 0.000% * 0.2500% (0.58 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 27.40 +/- 4.75 0.000% * 0.2831% (0.66 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1586 (1.83, 2.42, 31.84 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 32 - HG3 MET 26 7.72 +/- 0.64 36.459% * 16.5652% (0.95 0.02 0.02) = 48.626% QB LYS+ 32 - HG3 MET 26 7.79 +/- 0.51 33.176% * 7.4432% (0.43 0.02 0.02) = 19.881% HG LEU 35 - HG3 MET 26 9.07 +/- 0.80 14.199% * 13.2939% (0.76 0.02 0.02) = 15.198% HB2 LEU 35 - HG3 MET 26 9.34 +/- 0.61 11.194% * 13.2939% (0.76 0.02 0.02) = 11.981% HB2 LEU 50 - HG3 MET 26 12.06 +/- 0.89 2.470% * 16.0221% (0.92 0.02 0.02) = 3.186% HB3 MET 46 - HG3 MET 26 14.42 +/- 0.54 0.819% * 10.0696% (0.58 0.02 0.02) = 0.664% QG2 THR 10 - HG3 MET 26 14.41 +/- 0.74 0.826% * 2.7072% (0.16 0.02 0.02) = 0.180% HB3 LYS+ 58 - HG3 MET 26 16.27 +/- 0.77 0.400% * 3.7748% (0.22 0.02 0.02) = 0.121% HB VAL 82 - HG3 MET 26 19.51 +/- 0.92 0.135% * 7.4432% (0.43 0.02 0.02) = 0.081% HB2 LYS+ 58 - HG3 MET 26 17.26 +/- 0.73 0.279% * 2.5616% (0.15 0.02 0.02) = 0.058% HG3 PRO 17 - HG3 MET 26 23.60 +/- 1.00 0.043% * 6.8253% (0.39 0.02 0.02) = 0.024% Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 5.0, residual support = 154.1: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 69.927% * 97.8611% (0.70 5.00 154.10) = 99.973% kept T HG3 PRO 23 - HB2 MET 26 2.20 +/- 0.61 30.057% * 0.0605% (0.11 0.02 29.08) = 0.027% HB3 LYS+ 34 - HB2 MET 26 7.41 +/- 0.26 0.012% * 0.2380% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 9.72 +/- 0.38 0.003% * 0.1211% (0.22 0.02 0.02) = 0.000% HB2 GLU- 19 - HB2 MET 26 14.14 +/- 0.27 0.000% * 0.3786% (0.68 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 14.98 +/- 0.27 0.000% * 0.2998% (0.53 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 17.81 +/- 0.45 0.000% * 0.2064% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 36 - HB2 MET 26 14.54 +/- 0.48 0.000% * 0.0605% (0.11 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 17.23 +/- 0.75 0.000% * 0.1338% (0.24 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 21.99 +/- 0.58 0.000% * 0.2998% (0.53 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 28.44 +/- 5.76 0.000% * 0.3403% (0.61 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1588 (0.84, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.453, support = 3.24, residual support = 43.6: QD1 LEU 68 - HB2 MET 26 2.92 +/- 0.47 99.404% * 93.1955% (0.45 3.24 43.56) = 99.996% kept HG LEU 71 - HB2 MET 26 8.54 +/- 0.62 0.185% * 0.7723% (0.61 0.02 0.02) = 0.002% QG2 ILE 79 - HB2 MET 26 9.53 +/- 0.35 0.105% * 0.8592% (0.68 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 MET 26 10.20 +/- 0.61 0.075% * 0.7985% (0.63 0.02 0.02) = 0.001% T QD1 LEU 50 - HB2 MET 26 9.47 +/- 0.42 0.104% * 0.2475% (0.19 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 MET 26 11.91 +/- 0.31 0.027% * 0.8592% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 MET 26 11.91 +/- 0.69 0.031% * 0.5041% (0.40 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 MET 26 10.38 +/- 0.63 0.060% * 0.1762% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 MET 26 15.52 +/- 0.36 0.005% * 0.8727% (0.69 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 MET 26 18.63 +/- 0.67 0.002% * 0.8422% (0.66 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 MET 26 19.55 +/- 0.56 0.001% * 0.8727% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.453, support = 6.1, residual support = 43.6: QD1 LEU 68 - HB3 MET 26 2.03 +/- 0.45 99.855% * 96.2710% (0.45 6.10 43.56) = 99.999% kept HG LEU 71 - HB3 MET 26 7.49 +/- 0.69 0.055% * 0.4232% (0.61 0.02 0.02) = 0.000% QG2 ILE 79 - HB3 MET 26 8.95 +/- 0.55 0.021% * 0.4709% (0.68 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 MET 26 9.94 +/- 0.69 0.017% * 0.4376% (0.63 0.02 0.02) = 0.000% QD1 LEU 50 - HB3 MET 26 8.68 +/- 0.62 0.024% * 0.1357% (0.19 0.02 0.02) = 0.000% QG2 ILE 9 - HB3 MET 26 11.47 +/- 0.42 0.006% * 0.4709% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 MET 26 11.79 +/- 0.63 0.006% * 0.2762% (0.40 0.02 0.02) = 0.000% QD2 LEU 61 - HB3 MET 26 9.39 +/- 0.73 0.015% * 0.0966% (0.14 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 MET 26 15.01 +/- 0.43 0.001% * 0.4782% (0.69 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 MET 26 17.82 +/- 0.99 0.000% * 0.4615% (0.66 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 MET 26 18.73 +/- 0.58 0.000% * 0.4782% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.138, support = 2.95, residual support = 43.4: QD2 LEU 68 - HB3 MET 26 3.69 +/- 0.54 91.394% * 95.3921% (0.14 2.96 43.56) = 99.714% kept QB ALA 24 - HB3 MET 26 5.89 +/- 0.18 7.402% * 3.1462% (0.68 0.02 20.58) = 0.266% QD1 LEU 35 - HB3 MET 26 8.04 +/- 0.84 1.204% * 1.4616% (0.31 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1592 (3.91, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1593 (4.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1594 (4.70, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1595 (2.59, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1596 (8.95, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1597 (9.34, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1598 (8.94, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1599 (9.34, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1600 (5.20, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1603 (8.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 128.9: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 99.872% * 99.0728% (0.80 5.00 128.91) = 100.000% kept HB2 LEU 31 - HB3 LEU 28 5.39 +/- 0.27 0.124% * 0.0708% (0.14 0.02 9.61) = 0.000% HB VAL 43 - HB3 LEU 28 10.71 +/- 0.74 0.002% * 0.2289% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 11.60 +/- 0.42 0.001% * 0.0900% (0.18 0.02 0.02) = 0.000% HB VAL 38 - HB3 LEU 28 14.71 +/- 0.47 0.000% * 0.0708% (0.14 0.02 0.02) = 0.000% HG3 GLN 56 - HB3 LEU 28 19.76 +/- 0.58 0.000% * 0.4043% (0.82 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 17.80 +/- 0.60 0.000% * 0.0624% (0.13 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 6.92, residual support = 118.4: T HA2 GLY 64 - HB2 LEU 28 1.96 +/- 0.09 100.000% *100.0000% (0.71 6.92 118.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 6.92, residual support = 118.4: T HA2 GLY 64 - HB3 LEU 28 2.84 +/- 0.49 100.000% *100.0000% (0.56 6.92 118.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1607 (3.52, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: T HA2 GLY 64 - HG3 ARG+ 47 15.03 +/- 0.41 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.53 A, eliminated. Peak unassigned. Peak 1608 (3.52, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 8.51, residual support = 118.4: T HA2 GLY 64 - QD2 LEU 28 4.39 +/- 0.20 100.000% *100.0000% (0.98 8.51 118.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.15, residual support = 118.3: T HA1 GLY 64 - HB3 LEU 28 4.14 +/- 0.46 97.288% * 98.2072% (0.40 6.15 118.36) = 99.981% kept HA LEU 31 - HB3 LEU 28 7.82 +/- 0.23 2.706% * 0.6557% (0.82 0.02 9.61) = 0.019% QB SER 103 - HB3 LEU 28 29.43 +/- 5.46 0.002% * 0.2024% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 28 24.65 +/- 0.83 0.003% * 0.1635% (0.20 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 28 43.10 +/- 9.17 0.000% * 0.2236% (0.28 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 28 51.24 +/- 9.01 0.000% * 0.5476% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.15, residual support = 118.4: T HA1 GLY 64 - HB2 LEU 28 2.71 +/- 0.28 99.822% * 98.2072% (0.40 6.15 118.36) = 99.999% kept HA LEU 31 - HB2 LEU 28 7.97 +/- 0.12 0.177% * 0.6557% (0.82 0.02 9.61) = 0.001% QB SER 103 - HB2 LEU 28 28.74 +/- 5.60 0.000% * 0.2024% (0.25 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 28 25.25 +/- 0.50 0.000% * 0.1635% (0.20 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 28 42.51 +/- 9.43 0.000% * 0.2236% (0.28 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 28 50.70 +/- 9.20 0.000% * 0.5476% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.357, support = 6.07, residual support = 103.0: T HA1 GLY 64 - QB ASN 29 3.15 +/- 0.33 99.632% * 94.9270% (0.36 6.07 102.98) = 99.998% kept HA LEU 68 - QB ASN 29 9.21 +/- 0.33 0.206% * 0.3736% (0.43 0.02 0.02) = 0.001% HB3 SER 67 - QB ASN 29 10.32 +/- 0.46 0.114% * 0.4718% (0.54 0.02 0.02) = 0.001% HB THR 41 - QB ASN 29 14.62 +/- 0.58 0.012% * 0.7474% (0.85 0.02 0.02) = 0.000% HA VAL 39 - QB ASN 29 14.97 +/- 0.37 0.010% * 0.6961% (0.79 0.02 0.02) = 0.000% HB3 SER 45 - QB ASN 29 14.14 +/- 0.49 0.015% * 0.3736% (0.43 0.02 0.02) = 0.000% QB SER 95 - QB ASN 29 19.54 +/- 2.57 0.003% * 0.7474% (0.85 0.02 0.02) = 0.000% QB SER 103 - QB ASN 29 24.31 +/- 5.80 0.004% * 0.4718% (0.54 0.02 0.02) = 0.000% HA1 GLY 108 - QB ASN 29 36.50 +/- 9.49 0.003% * 0.5391% (0.61 0.02 0.02) = 0.000% HD2 PRO 17 - QB ASN 29 24.23 +/- 0.39 0.001% * 0.5391% (0.61 0.02 0.02) = 0.000% QB SER 113 - QB ASN 29 44.12 +/- 8.88 0.000% * 0.1128% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (1.80, 0.80, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.198, support = 3.65, residual support = 18.1: T HB2 LEU 61 - QD2 LEU 28 2.87 +/- 0.48 94.778% * 91.7313% (0.20 3.65 18.08) = 99.941% kept HB2 LEU 35 - QD2 LEU 28 5.64 +/- 0.35 2.151% * 0.9528% (0.38 0.02 0.02) = 0.024% HG LEU 35 - QD2 LEU 28 5.76 +/- 0.39 2.046% * 0.9528% (0.38 0.02 0.02) = 0.022% HB3 MET 46 - QD2 LEU 28 7.67 +/- 0.55 0.305% * 1.4372% (0.57 0.02 0.02) = 0.005% HB3 LYS+ 58 - QD2 LEU 28 8.39 +/- 0.76 0.317% * 0.9222% (0.36 0.02 0.02) = 0.003% HB3 LYS+ 66 - QD2 LEU 28 8.66 +/- 0.31 0.203% * 0.9528% (0.38 0.02 6.74) = 0.002% QB GLU- 3 - QD2 LEU 28 11.82 +/- 0.72 0.039% * 1.6422% (0.65 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 28 9.53 +/- 0.29 0.104% * 0.5427% (0.21 0.02 0.02) = 0.001% HD2 LYS+ 20 - QD2 LEU 28 10.95 +/- 0.63 0.057% * 0.8659% (0.34 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 73 - QD2 LEU 28 6.33 +/- 0.71 41.082% * 5.7215% (0.57 0.02 0.02) = 34.731% HG LEU 7 - QD2 LEU 28 7.23 +/- 0.56 18.148% * 5.7215% (0.57 0.02 0.02) = 15.342% HB2 LEU 7 - QD2 LEU 28 7.82 +/- 0.37 11.029% * 7.7232% (0.76 0.02 0.02) = 12.586% HB3 LYS+ 58 - QD2 LEU 28 8.39 +/- 0.76 7.822% * 10.0013% (0.99 0.02 0.02) = 11.559% HD3 LYS+ 34 - QD2 LEU 28 8.33 +/- 0.37 8.351% * 7.7232% (0.76 0.02 0.02) = 9.530% HB2 ARG+ 47 - QD2 LEU 28 9.28 +/- 0.60 4.612% * 9.7529% (0.97 0.02 0.02) = 6.647% HG2 LYS+ 34 - QD2 LEU 28 9.13 +/- 0.51 4.623% * 8.4411% (0.84 0.02 0.02) = 5.766% QG2 THR 10 - QD2 LEU 28 9.53 +/- 0.29 3.449% * 6.2612% (0.62 0.02 0.02) = 3.191% QD LYS+ 99 - QD2 LEU 28 17.68 +/- 3.78 0.723% * 3.7929% (0.38 0.02 0.02) = 0.405% QD LYS+ 92 - QD2 LEU 28 16.63 +/- 1.66 0.162% * 10.1059% (1.00 0.02 0.02) = 0.242% QD LYS+ 119 - QD2 LEU 28 55.23 +/- 6.56 0.000% * 9.7529% (0.97 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 28 52.08 +/- 6.54 0.000% * 4.9191% (0.49 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 28 58.54 +/- 6.73 0.000% * 10.0835% (1.00 0.02 0.02) = 0.000% Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.13, support = 4.04, residual support = 9.6: HN LEU 31 - HA LEU 28 3.24 +/- 0.13 92.765% * 85.6750% (0.13 4.04 9.61) = 99.956% kept HN GLY 64 - HA LEU 28 5.12 +/- 0.56 7.229% * 0.4812% (0.15 0.02 118.36) = 0.044% HN TYR 100 - HA LEU 28 26.03 +/- 4.93 0.002% * 1.0312% (0.32 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 28 25.97 +/- 4.39 0.001% * 1.3374% (0.41 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 28 38.17 +/- 8.24 0.000% * 2.7234% (0.84 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 28 20.36 +/- 0.71 0.002% * 0.4812% (0.15 0.02 0.02) = 0.000% HN MET 96 - HA LEU 28 25.70 +/- 2.98 0.001% * 1.1296% (0.35 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 28 21.99 +/- 0.64 0.001% * 0.5438% (0.17 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 28 41.07 +/- 8.21 0.000% * 1.3374% (0.41 0.02 0.02) = 0.000% HN SER 113 - HA LEU 28 55.60 +/- 8.91 0.000% * 2.7234% (0.84 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 28 64.80 +/- 9.06 0.000% * 2.5364% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 6.06, residual support = 128.9: O HN LEU 28 - HA LEU 28 2.74 +/- 0.01 99.990% * 97.2990% (0.29 6.06 128.91) = 100.000% kept HN VAL 39 - HA LEU 28 13.39 +/- 0.29 0.007% * 0.3873% (0.35 0.02 0.02) = 0.000% HN ASP- 55 - HA LEU 28 17.96 +/- 0.59 0.001% * 0.5334% (0.48 0.02 0.02) = 0.000% HN GLN 56 - HA LEU 28 17.46 +/- 0.46 0.002% * 0.2097% (0.19 0.02 0.02) = 0.000% HN MET 102 - HA LEU 28 28.75 +/- 5.21 0.000% * 0.9234% (0.83 0.02 0.02) = 0.000% HN SER 103 - HA LEU 28 30.47 +/- 5.58 0.000% * 0.6471% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.126, support = 6.06, residual support = 128.9: O HN LEU 28 - HB2 LEU 28 2.65 +/- 0.28 99.995% * 94.4273% (0.13 6.06 128.91) = 100.000% kept HN VAL 39 - HB2 LEU 28 15.02 +/- 0.40 0.004% * 0.4000% (0.16 0.02 0.02) = 0.000% HN ASP- 55 - HB2 LEU 28 19.15 +/- 0.54 0.001% * 1.6883% (0.68 0.02 0.02) = 0.000% HN MET 102 - HB2 LEU 28 29.09 +/- 5.77 0.000% * 1.6185% (0.65 0.02 0.02) = 0.000% HN SER 103 - HB2 LEU 28 30.90 +/- 6.28 0.000% * 1.8659% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.41, residual support = 77.3: HN ASN 29 - HB2 LEU 28 2.93 +/- 0.13 100.000% *100.0000% (0.80 7.41 77.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 7.41, residual support = 77.3: O HN ASN 29 - HA LEU 28 3.57 +/- 0.02 100.000% *100.0000% (0.83 7.41 77.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 6.06, residual support = 128.9: O HN LEU 28 - HB3 LEU 28 2.27 +/- 0.25 99.997% * 97.2990% (0.28 6.06 128.91) = 100.000% kept HN VAL 39 - HB3 LEU 28 15.43 +/- 0.49 0.001% * 0.3873% (0.34 0.02 0.02) = 0.000% HN ASP- 55 - HB3 LEU 28 18.09 +/- 0.78 0.001% * 0.5334% (0.46 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 17.36 +/- 0.63 0.001% * 0.2097% (0.18 0.02 0.02) = 0.000% HN MET 102 - HB3 LEU 28 29.95 +/- 5.72 0.000% * 0.9234% (0.80 0.02 0.02) = 0.000% HN SER 103 - HB3 LEU 28 31.70 +/- 6.13 0.000% * 0.6471% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.49, residual support = 77.3: HN ASN 29 - HB3 LEU 28 3.90 +/- 0.21 100.000% *100.0000% (0.80 8.49 77.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1622 (9.34, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.233, support = 0.02, residual support = 0.02: HN ASN 29 - HG3 ARG+ 47 15.16 +/- 0.48 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.66 A, eliminated. Peak unassigned. Peak 1623 (8.31, 1.37, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.0417, support = 0.0129, residual support = 0.987: HN ASP- 83 - HG3 ARG+ 47 8.57 +/- 0.08 84.766% * 5.2206% (0.06 0.02 1.53) = 64.394% kept HN VAL 39 - HG3 ARG+ 47 13.21 +/- 0.40 6.422% * 21.0297% (0.26 0.02 0.02) = 19.652% HN GLN 56 - HG3 ARG+ 47 15.27 +/- 0.60 2.714% * 16.1073% (0.20 0.02 0.02) = 6.362% HN LEU 28 - HG3 ARG+ 47 15.76 +/- 0.45 2.229% * 19.5862% (0.24 0.02 0.02) = 6.354% HN MET 102 - HG3 ARG+ 47 23.00 +/- 3.25 0.388% * 18.7765% (0.23 0.02 0.02) = 1.061% HN ASP- 55 - HG3 ARG+ 47 16.03 +/- 0.45 2.007% * 3.6181% (0.04 0.02 0.02) = 1.057% HN SER 103 - HG3 ARG+ 47 24.84 +/- 4.12 0.920% * 5.2206% (0.06 0.02 0.02) = 0.699% HN GLU- 101 - HG3 ARG+ 47 21.31 +/- 2.78 0.547% * 5.2206% (0.06 0.02 0.02) = 0.415% HN ASP- 112 - HG3 ARG+ 47 46.98 +/- 8.07 0.006% * 5.2206% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 3.07 A, eliminated. Peak unassigned. Peak 1624 (4.48, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1625 (4.66, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1626 (3.83, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1627 (7.27, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (8.16, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1629 (8.29, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1630 (8.82, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1631 (9.34, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 2.07, residual support = 18.1: T HA LEU 61 - QD2 LEU 28 4.17 +/- 0.34 78.025% * 96.7749% (1.00 2.07 18.08) = 99.869% kept HA SER 67 - QD2 LEU 28 6.58 +/- 0.47 5.878% * 0.9346% (1.00 0.02 0.02) = 0.073% HA SER 27 - QD2 LEU 28 5.66 +/- 0.28 13.549% * 0.1637% (0.18 0.02 18.76) = 0.029% HA ARG+ 47 - QD2 LEU 28 7.65 +/- 0.59 2.455% * 0.8627% (0.92 0.02 0.02) = 0.028% HA PRO 17 - QD2 LEU 28 15.48 +/- 0.53 0.032% * 0.5291% (0.57 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 28 14.63 +/- 0.29 0.045% * 0.3508% (0.38 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 28 17.55 +/- 1.14 0.017% * 0.3842% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.258, support = 3.64, residual support = 81.5: HN GLY 64 - QD2 LEU 28 4.19 +/- 0.58 55.141% * 61.9246% (0.38 5.29 118.36) = 68.821% kept HN LEU 31 - QD2 LEU 28 4.31 +/- 0.26 44.768% * 34.5538% (0.34 3.25 9.61) = 31.178% HN GLY 86 - QD2 LEU 28 15.19 +/- 0.77 0.024% * 0.2341% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 28 20.25 +/- 3.85 0.012% * 0.4768% (0.76 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 28 16.43 +/- 0.67 0.015% * 0.2565% (0.41 0.02 0.02) = 0.000% HN MET 96 - QD2 LEU 28 19.62 +/- 2.87 0.007% * 0.4285% (0.69 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 28 30.86 +/- 6.77 0.005% * 0.5901% (0.95 0.02 0.02) = 0.000% HN TYR 100 - QD2 LEU 28 20.45 +/- 4.19 0.026% * 0.1093% (0.18 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 28 33.29 +/- 6.74 0.002% * 0.4768% (0.76 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 28 45.34 +/- 7.30 0.000% * 0.5211% (0.84 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 28 53.01 +/- 7.44 0.000% * 0.4285% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 6.06, residual support = 128.9: HN LEU 28 - QD2 LEU 28 4.01 +/- 0.20 99.582% * 94.4273% (0.15 6.06 128.91) = 99.997% kept HN VAL 39 - QD2 LEU 28 10.56 +/- 0.48 0.334% * 0.4000% (0.20 0.02 0.02) = 0.001% HN ASP- 55 - QD2 LEU 28 13.64 +/- 0.71 0.067% * 1.6883% (0.84 0.02 0.02) = 0.001% HN MET 102 - QD2 LEU 28 22.90 +/- 4.29 0.010% * 1.6185% (0.80 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 28 24.35 +/- 4.58 0.007% * 1.8659% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 2.52, residual support = 5.97: HN LYS+ 32 - QD2 LEU 28 3.24 +/- 0.40 99.934% * 98.9863% (0.65 2.52 5.97) = 99.999% kept HN LYS+ 20 - QD2 LEU 28 11.64 +/- 0.38 0.066% * 1.0137% (0.84 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.41, residual support = 77.3: HN ASN 29 - QD2 LEU 28 4.30 +/- 0.34 100.000% *100.0000% (0.80 7.41 77.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.38, residual support = 88.5: O HD22 ASN 29 - QB ASN 29 3.28 +/- 0.02 99.639% * 99.1241% (0.79 3.38 88.47) = 99.997% kept QD TYR 100 - QB ASN 29 19.20 +/- 5.94 0.360% * 0.7007% (0.95 0.02 0.02) = 0.003% QD TYR 107 - QB ASN 29 30.58 +/- 7.81 0.002% * 0.1751% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 4.0, residual support = 88.5: O HD21 ASN 29 - QB ASN 29 2.13 +/- 0.03 100.000% *100.0000% (0.92 4.00 88.47) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 4.85, residual support = 36.6: HN ASP- 30 - QB ASN 29 3.36 +/- 0.27 99.456% * 98.6540% (0.94 4.85 36.60) = 99.999% kept HN LEU 35 - QB ASN 29 8.45 +/- 0.14 0.436% * 0.2978% (0.69 0.02 0.02) = 0.001% HN LEU 71 - QB ASN 29 10.70 +/- 0.28 0.102% * 0.1023% (0.24 0.02 0.02) = 0.000% HN PHE 91 - QB ASN 29 21.08 +/- 1.07 0.002% * 0.3284% (0.76 0.02 0.02) = 0.000% HN ASP- 54 - QB ASN 29 20.66 +/- 0.41 0.002% * 0.3135% (0.73 0.02 0.02) = 0.000% HN LYS+ 92 - QB ASN 29 21.55 +/- 1.40 0.002% * 0.0718% (0.17 0.02 0.02) = 0.000% HN VAL 114 - QB ASN 29 51.28 +/- 9.59 0.000% * 0.2322% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 6.57, residual support = 88.5: O HN ASN 29 - QB ASN 29 2.60 +/- 0.26 100.000% *100.0000% (0.76 6.57 88.47) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 0.0199, residual support = 0.0199: HN LYS+ 66 - HA ASN 29 8.43 +/- 0.16 97.874% * 65.4765% (0.78 0.02 0.02) = 99.287% kept HN LYS+ 66 - HA ASP- 75 16.48 +/- 0.45 1.798% * 23.6254% (0.28 0.02 0.02) = 0.658% HN LYS+ 66 - HA ASP- 55 21.87 +/- 0.55 0.328% * 10.8981% (0.13 0.02 0.02) = 0.055% Distance limit 5.46 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.3, residual support = 88.5: O HN ASN 29 - HA ASN 29 2.80 +/- 0.03 99.997% * 99.8329% (0.76 6.30 88.47) = 100.000% kept HN ASN 29 - HA ASP- 75 16.23 +/- 0.48 0.003% * 0.1143% (0.27 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 21.31 +/- 0.49 0.001% * 0.0527% (0.13 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.52, support = 0.0135, residual support = 0.0135: HN SER 67 - HA ASN 29 10.81 +/- 0.24 40.442% * 32.9929% (0.77 0.02 0.02) = 67.674% kept HN ALA 81 - HA ASN 29 14.03 +/- 0.34 8.479% * 32.4836% (0.76 0.02 0.02) = 13.970% HN ALA 81 - HA ASP- 55 10.98 +/- 0.44 37.153% * 5.4067% (0.13 0.02 0.02) = 10.188% HN SER 67 - HA ASP- 75 14.15 +/- 0.55 8.178% * 11.9046% (0.28 0.02 0.02) = 4.938% HN ALA 81 - HA ASP- 75 15.24 +/- 0.33 5.159% * 11.7208% (0.27 0.02 0.02) = 3.067% HN SER 67 - HA ASP- 55 21.91 +/- 0.56 0.588% * 5.4914% (0.13 0.02 0.02) = 0.164% Distance limit 4.92 A violated in 20 structures by 5.90 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.106, support = 3.93, residual support = 102.8: T HA1 GLY 64 - HA ASN 29 4.04 +/- 0.19 90.299% * 69.8311% (0.11 3.93 102.98) = 99.868% kept HA LYS+ 33 - HA ASN 29 6.10 +/- 0.24 8.115% * 0.7292% (0.22 0.02 0.02) = 0.094% HA LEU 68 - HA ASN 29 9.39 +/- 0.21 0.585% * 2.1000% (0.63 0.02 0.02) = 0.019% HB3 SER 67 - HA ASN 29 11.74 +/- 0.44 0.161% * 2.3521% (0.70 0.02 0.02) = 0.006% HA LEU 68 - HA ASP- 75 10.14 +/- 0.49 0.384% * 0.7577% (0.23 0.02 0.02) = 0.005% HB THR 41 - HA ASN 29 14.69 +/- 0.42 0.041% * 2.5994% (0.78 0.02 0.02) = 0.002% HB3 SER 45 - HA ASN 29 14.39 +/- 0.44 0.047% * 2.1000% (0.63 0.02 0.02) = 0.002% HA VAL 39 - HA ASN 29 14.87 +/- 0.39 0.038% * 2.6226% (0.78 0.02 0.02) = 0.002% HB3 SER 67 - HA ASP- 75 12.66 +/- 0.81 0.109% * 0.8487% (0.25 0.02 0.02) = 0.001% HA VAL 38 - HA ASN 29 14.38 +/- 0.30 0.046% * 0.5839% (0.17 0.02 0.02) = 0.000% QB SER 95 - HA ASN 29 20.77 +/- 2.66 0.008% * 2.5994% (0.78 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASN 29 40.07 +/- 9.61 0.003% * 2.4809% (0.74 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 55 14.95 +/- 1.40 0.052% * 0.1347% (0.04 0.02 0.02) = 0.000% HA LEU 68 - HA ASP- 55 16.94 +/- 0.51 0.017% * 0.3495% (0.10 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 75 20.36 +/- 0.49 0.006% * 0.9463% (0.28 0.02 0.02) = 0.000% T HA VAL 39 - HA ASP- 55 18.93 +/- 0.52 0.009% * 0.4365% (0.13 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASP- 75 18.31 +/- 0.70 0.011% * 0.2921% (0.09 0.02 0.02) = 0.000% QB SER 103 - HA ASN 29 26.40 +/- 5.70 0.004% * 0.6540% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 75 18.72 +/- 0.41 0.009% * 0.2631% (0.08 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 75 23.54 +/- 0.94 0.002% * 0.9379% (0.28 0.02 0.02) = 0.000% HB THR 41 - HA ASP- 55 21.04 +/- 1.66 0.005% * 0.4327% (0.13 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 75 17.79 +/- 0.65 0.013% * 0.1281% (0.04 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 75 19.35 +/- 0.58 0.008% * 0.2107% (0.06 0.02 0.02) = 0.000% HB3 SER 67 - HA ASP- 55 21.96 +/- 0.68 0.004% * 0.3915% (0.12 0.02 0.02) = 0.000% HD2 PRO 17 - HA ASN 29 24.99 +/- 0.43 0.002% * 0.8095% (0.24 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 55 22.44 +/- 0.54 0.003% * 0.3495% (0.10 0.02 0.02) = 0.000% QB SER 95 - HA ASP- 55 24.29 +/- 2.14 0.002% * 0.4327% (0.13 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 75 26.29 +/- 0.63 0.001% * 0.7577% (0.23 0.02 0.02) = 0.000% QB SER 95 - HA ASP- 75 30.65 +/- 2.47 0.001% * 0.9379% (0.28 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 21.09 +/- 0.62 0.005% * 0.0972% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 55 21.92 +/- 0.45 0.004% * 0.1214% (0.04 0.02 0.02) = 0.000% T HA1 GLY 64 - HA ASP- 55 21.59 +/- 0.51 0.004% * 0.0591% (0.02 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 55 30.17 +/- 3.95 0.001% * 0.1088% (0.03 0.02 0.02) = 0.000% QB SER 103 - HA ASP- 75 33.72 +/- 3.43 0.000% * 0.2360% (0.07 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 55 42.11 +/- 7.30 0.000% * 0.4129% (0.12 0.02 0.02) = 0.000% HA1 GLY 108 - HA ASP- 75 46.14 +/- 6.08 0.000% * 0.8952% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 2.86, residual support = 20.2: O HN ASP- 30 - HB3 ASP- 30 3.34 +/- 0.14 97.661% * 94.8254% (0.46 2.86 20.16) = 99.991% kept HN LEU 35 - HB3 ASP- 30 7.43 +/- 0.23 0.820% * 0.4026% (0.28 0.02 0.02) = 0.004% HN LEU 71 - HB3 ASP- 63 7.06 +/- 0.35 1.171% * 0.2564% (0.18 0.02 8.08) = 0.003% HN ASP- 30 - HB3 ASP- 63 9.05 +/- 0.41 0.261% * 0.7501% (0.52 0.02 0.02) = 0.002% HN LEU 71 - HB3 ASP- 30 11.67 +/- 0.41 0.055% * 0.2264% (0.16 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 63 13.30 +/- 0.41 0.025% * 0.4560% (0.31 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 63 18.18 +/- 0.57 0.004% * 0.6521% (0.45 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 30 21.60 +/- 0.53 0.001% * 0.5758% (0.40 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 63 21.93 +/- 1.29 0.001% * 0.5164% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 25.35 +/- 0.86 0.001% * 0.4560% (0.31 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 38.19 +/- 8.68 0.000% * 0.1317% (0.09 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 35.77 +/- 7.51 0.000% * 0.1163% (0.08 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 60.34 +/-10.71 0.000% * 0.3371% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 58.59 +/- 9.20 0.000% * 0.2976% (0.21 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.465, support = 4.86, residual support = 20.2: HN GLY 64 - HB3 ASP- 63 2.43 +/- 0.35 78.149% * 94.2837% (0.47 4.86 20.21) = 99.902% kept HN LEU 31 - HB3 ASP- 30 3.10 +/- 0.26 21.806% * 0.3312% (0.40 0.02 12.32) = 0.098% HN LEU 31 - HB3 ASP- 63 9.57 +/- 0.34 0.024% * 0.3751% (0.45 0.02 0.02) = 0.000% HN GLY 64 - HB3 ASP- 30 10.00 +/- 0.54 0.020% * 0.3424% (0.41 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 63 21.53 +/- 0.80 0.000% * 0.3878% (0.47 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 63 27.22 +/- 5.23 0.000% * 0.4238% (0.51 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 63 25.40 +/- 4.01 0.000% * 0.4314% (0.52 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 63 22.73 +/- 0.58 0.000% * 0.3991% (0.48 0.02 0.02) = 0.000% HN GLY 86 - HB3 ASP- 30 22.59 +/- 0.51 0.000% * 0.3424% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 30 26.93 +/- 4.43 0.000% * 0.3742% (0.45 0.02 0.02) = 0.000% HN GLY 87 - HB3 ASP- 30 24.52 +/- 0.56 0.000% * 0.3524% (0.42 0.02 0.02) = 0.000% HN MET 96 - HB3 ASP- 30 28.01 +/- 2.58 0.000% * 0.3809% (0.46 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 63 40.43 +/- 9.84 0.000% * 0.1939% (0.23 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 63 43.28 +/- 9.79 0.000% * 0.4238% (0.51 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 30 40.98 +/- 8.50 0.000% * 0.3742% (0.45 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 30 38.13 +/- 8.45 0.000% * 0.1712% (0.21 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 57.38 +/-10.56 0.000% * 0.1335% (0.16 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 55.56 +/- 9.30 0.000% * 0.1178% (0.14 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 63 66.39 +/-10.88 0.000% * 0.0856% (0.10 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 64.74 +/- 9.26 0.000% * 0.0756% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1647 (8.07, 4.39, 57.40 ppm): 7 chemical-shift based assignments, quality = 0.231, support = 7.07, residual support = 68.8: O HN LEU 71 - HA ASP- 70 3.50 +/- 0.04 99.952% * 96.9602% (0.23 7.07 68.77) = 100.000% kept HN ASP- 30 - HA ASP- 70 13.14 +/- 0.18 0.036% * 0.8019% (0.67 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 17.42 +/- 0.64 0.007% * 0.6972% (0.59 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 17.97 +/- 0.24 0.005% * 0.4875% (0.41 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 28.54 +/- 1.20 0.000% * 0.5521% (0.46 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 44.21 +/- 8.07 0.000% * 0.1408% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 66.10 +/-10.23 0.000% * 0.3603% (0.30 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1648 (8.23, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.169, support = 5.35, residual support = 63.9: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.994% * 95.2252% (0.17 5.35 63.89) = 100.000% kept HN ASP- 52 - HA ASP- 70 14.53 +/- 0.65 0.006% * 1.1934% (0.56 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 32.23 +/- 2.08 0.000% * 1.0375% (0.49 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 30.13 +/- 1.09 0.000% * 0.6405% (0.30 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 56.98 +/-10.06 0.000% * 1.4161% (0.67 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 69.03 +/-10.16 0.000% * 0.4873% (0.23 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.712, support = 3.43, residual support = 20.2: O HN ASP- 30 - HB2 ASP- 30 2.12 +/- 0.11 93.629% * 93.2712% (0.71 3.43 20.16) = 99.986% kept HN LEU 71 - HB2 ASP- 70 3.45 +/- 0.41 6.235% * 0.1858% (0.24 0.02 68.77) = 0.013% HN LEU 71 - HB2 ASP- 63 7.30 +/- 0.67 0.074% * 0.1858% (0.24 0.02 8.08) = 0.000% HN LEU 35 - HB2 ASP- 30 8.21 +/- 0.18 0.030% * 0.3303% (0.43 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 63 9.17 +/- 0.78 0.017% * 0.5434% (0.71 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 70 11.16 +/- 0.56 0.005% * 0.5434% (0.71 0.02 0.02) = 0.000% HN LEU 71 - HB2 ASP- 30 10.51 +/- 0.32 0.007% * 0.1858% (0.24 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 63 13.74 +/- 0.44 0.001% * 0.3303% (0.43 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 16.83 +/- 0.62 0.000% * 0.3303% (0.43 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 63 18.81 +/- 0.66 0.000% * 0.4724% (0.62 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 70 19.05 +/- 0.54 0.000% * 0.4724% (0.62 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 21.46 +/- 0.37 0.000% * 0.4724% (0.62 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 17.23 +/- 1.54 0.000% * 0.0891% (0.12 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 17.78 +/- 0.89 0.000% * 0.1126% (0.15 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 22.48 +/- 1.35 0.000% * 0.3741% (0.49 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 17.36 +/- 0.58 0.000% * 0.0787% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 25.38 +/- 0.95 0.000% * 0.3741% (0.49 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 28.43 +/- 1.40 0.000% * 0.3741% (0.49 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 24.57 +/- 0.53 0.000% * 0.1295% (0.17 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 38.15 +/- 9.06 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 29.02 +/- 8.05 0.000% * 0.0227% (0.03 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 36.28 +/- 7.89 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 26.73 +/- 0.53 0.000% * 0.0443% (0.06 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 43.17 +/- 8.71 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 60.26 +/-10.98 0.000% * 0.2442% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 59.00 +/- 9.57 0.000% * 0.2442% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 65.11 +/-10.81 0.000% * 0.2442% (0.32 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 51.60 +/- 8.15 0.000% * 0.0582% (0.08 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 5.96, residual support = 63.9: O HN ASP- 70 - HB2 ASP- 70 2.40 +/- 0.32 99.916% * 86.7116% (0.18 5.96 63.89) = 100.000% kept HN ASP- 70 - HB2 ASP- 63 8.75 +/- 0.81 0.057% * 0.2912% (0.18 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 30 10.54 +/- 0.27 0.019% * 0.2912% (0.18 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 63 15.54 +/- 0.80 0.002% * 0.9753% (0.60 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 70 16.14 +/- 0.63 0.002% * 0.9753% (0.60 0.02 0.02) = 0.000% HN ASP- 52 - HB2 ASP- 30 19.83 +/- 0.39 0.000% * 0.9753% (0.60 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 16 16.22 +/- 1.87 0.002% * 0.1247% (0.08 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 63 24.99 +/- 2.10 0.000% * 0.8479% (0.52 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 20.38 +/- 0.83 0.000% * 0.2324% (0.14 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 63 24.45 +/- 1.39 0.000% * 0.5235% (0.32 0.02 0.02) = 0.000% HN ASP- 93 - HB3 PHE 16 22.82 +/- 1.84 0.000% * 0.2020% (0.12 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 30 28.54 +/- 1.49 0.000% * 0.8479% (0.52 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 26.93 +/- 0.87 0.000% * 0.5235% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 63 51.25 +/-10.88 0.000% * 1.1573% (0.71 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 70 31.81 +/- 2.15 0.000% * 0.8479% (0.52 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 30.13 +/- 1.28 0.000% * 0.5235% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 30 49.78 +/- 9.78 0.000% * 1.1573% (0.71 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 70 56.02 +/-10.74 0.000% * 1.1573% (0.71 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 28.20 +/- 0.53 0.000% * 0.0694% (0.04 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 42.12 +/- 8.07 0.000% * 0.2757% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 63.08 +/-11.00 0.000% * 0.3983% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 61.84 +/- 9.59 0.000% * 0.3983% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 68.04 +/-10.75 0.000% * 0.3983% (0.24 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 54.29 +/- 8.22 0.000% * 0.0949% (0.06 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 6.48, residual support = 141.7: O HN LEU 31 - HA LEU 31 2.81 +/- 0.03 99.953% * 97.6938% (0.85 6.48 141.73) = 100.000% kept HN GLY 64 - HA LEU 31 10.23 +/- 0.56 0.045% * 0.3120% (0.88 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 31 19.80 +/- 0.60 0.001% * 0.3120% (0.88 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 21.70 +/- 0.60 0.000% * 0.3211% (0.90 0.02 0.02) = 0.000% HN LYS+ 99 - HA LEU 31 25.03 +/- 3.79 0.000% * 0.3410% (0.96 0.02 0.02) = 0.000% HN MET 96 - HA LEU 31 25.98 +/- 2.30 0.000% * 0.3471% (0.98 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 39.26 +/- 7.16 0.000% * 0.3410% (0.96 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 36.36 +/- 7.09 0.000% * 0.1560% (0.44 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 53.95 +/- 7.95 0.000% * 0.1074% (0.30 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 63.23 +/- 8.00 0.000% * 0.0688% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 7.99, residual support = 111.9: O HN LYS+ 32 - HA LEU 31 3.63 +/- 0.01 99.846% * 99.7637% (0.98 7.99 111.89) = 100.000% kept HN LYS+ 20 - HA LEU 31 10.68 +/- 0.25 0.154% * 0.2363% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 6.48, residual support = 141.7: O HN LEU 31 - HB2 LEU 31 2.22 +/- 0.27 99.930% * 97.6939% (0.28 6.48 141.73) = 100.000% kept HN GLY 64 - HB2 LEU 31 8.03 +/- 0.58 0.069% * 0.3120% (0.29 0.02 0.02) = 0.000% HN GLY 86 - HB2 LEU 31 20.24 +/- 0.76 0.000% * 0.3120% (0.29 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 22.00 +/- 0.75 0.000% * 0.3211% (0.30 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LEU 31 25.88 +/- 4.09 0.000% * 0.3410% (0.31 0.02 0.02) = 0.000% HN MET 96 - HB2 LEU 31 26.21 +/- 2.69 0.000% * 0.3471% (0.32 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 40.35 +/- 7.29 0.000% * 0.3410% (0.31 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 37.45 +/- 7.27 0.000% * 0.1559% (0.14 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 54.98 +/- 8.05 0.000% * 0.1074% (0.10 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 64.25 +/- 8.17 0.000% * 0.0688% (0.06 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 8.2, residual support = 111.9: HN LYS+ 32 - HB2 LEU 31 3.18 +/- 0.41 99.941% * 99.7188% (0.27 8.20 111.89) = 100.000% kept HN LYS+ 20 - HB2 LEU 31 11.34 +/- 0.23 0.059% * 0.2812% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.168, support = 6.15, residual support = 141.7: O HN LEU 31 - HB3 LEU 31 2.76 +/- 0.31 99.813% * 96.1994% (0.17 6.15 141.73) = 99.999% kept HN GLY 64 - HB3 LEU 31 8.21 +/- 0.62 0.184% * 0.3369% (0.18 0.02 0.02) = 0.001% HN GLY 86 - HB3 LEU 31 19.39 +/- 1.15 0.001% * 0.3369% (0.18 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 LEU 31 25.22 +/- 3.79 0.000% * 0.5493% (0.30 0.02 0.02) = 0.000% HN GLY 87 - HB3 LEU 31 21.15 +/- 1.18 0.001% * 0.3609% (0.19 0.02 0.02) = 0.000% HN MET 96 - HB3 LEU 31 25.47 +/- 2.66 0.000% * 0.5162% (0.28 0.02 0.02) = 0.000% HN TYR 107 - HB3 LEU 31 36.98 +/- 7.45 0.000% * 0.4765% (0.26 0.02 0.02) = 0.000% HN GLY 108 - HB3 LEU 31 39.90 +/- 7.47 0.000% * 0.5493% (0.30 0.02 0.02) = 0.000% HN SER 113 - HB3 LEU 31 54.55 +/- 8.16 0.000% * 0.3849% (0.21 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 63.82 +/- 8.27 0.000% * 0.2896% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 8.72, residual support = 111.9: HN LYS+ 32 - HB3 LEU 31 2.88 +/- 0.47 99.956% * 99.7358% (0.27 8.72 111.89) = 100.000% kept HN LYS+ 20 - HB3 LEU 31 11.05 +/- 0.26 0.044% * 0.2642% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.219, support = 0.0118, residual support = 0.0118: HN GLY 64 - HG LEU 50 11.63 +/- 1.23 58.107% * 11.9621% (0.37 0.02 0.02) = 58.809% kept HN LEU 31 - HG LEU 50 12.46 +/- 0.97 38.072% * 11.5699% (0.36 0.02 0.02) = 37.268% HN GLY 86 - HG LEU 50 21.45 +/- 0.44 1.610% * 11.9621% (0.37 0.02 0.02) = 1.629% HN GLY 87 - HG LEU 50 22.43 +/- 0.64 1.232% * 12.3127% (0.38 0.02 0.02) = 1.284% HN MET 96 - HG LEU 50 27.70 +/- 2.80 0.474% * 13.3086% (0.41 0.02 0.02) = 0.533% HN LYS+ 99 - HG LEU 50 29.26 +/- 2.94 0.312% * 13.0741% (0.41 0.02 0.02) = 0.346% HN GLY 108 - HG LEU 50 43.19 +/- 6.94 0.060% * 13.0741% (0.41 0.02 0.02) = 0.066% HN TYR 107 - HG LEU 50 40.38 +/- 6.83 0.124% * 5.9799% (0.19 0.02 0.02) = 0.062% HN SER 113 - HG LEU 50 57.52 +/- 7.58 0.007% * 4.1168% (0.13 0.02 0.02) = 0.003% HN ALA 116 - HG LEU 50 66.83 +/- 7.99 0.003% * 2.6396% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 6.13 A, eliminated. Peak unassigned. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 0.0109, residual support = 0.0109: HN LYS+ 32 - HG LEU 50 11.90 +/- 0.91 57.861% * 46.3952% (0.35 0.02 0.02) = 54.305% kept HN LYS+ 20 - HG LEU 50 12.56 +/- 0.66 42.139% * 53.6048% (0.40 0.02 0.02) = 45.695% Distance limit 5.50 A violated in 20 structures by 6.40 A, eliminated. Peak unassigned. Peak 1659 (3.94, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1660 (8.18, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1661 (8.74, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 0.68, residual support = 0.999: HD3 PRO 23 - QD2 LEU 31 5.26 +/- 0.45 40.614% * 64.1279% (0.73 1.09 1.59) = 62.654% kept HA LEU 28 - QD2 LEU 31 4.97 +/- 0.52 50.759% * 30.4321% (0.25 1.50 9.61) = 37.160% HA GLU- 36 - QD2 LEU 31 7.39 +/- 0.42 4.848% * 1.1816% (0.73 0.02 0.02) = 0.138% HB3 SER 27 - QD2 LEU 31 7.74 +/- 0.22 3.346% * 0.4524% (0.28 0.02 0.02) = 0.036% HA2 GLY 76 - QD2 LEU 31 11.38 +/- 0.29 0.330% * 1.1178% (0.69 0.02 0.02) = 0.009% QA GLY 86 - QD2 LEU 31 15.14 +/- 0.77 0.065% * 1.5704% (0.97 0.02 0.02) = 0.002% QA GLY 87 - QD2 LEU 31 16.48 +/- 0.70 0.038% * 1.1178% (0.69 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.11 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.92, residual support = 13.5: T QE TYR 22 - QD2 LEU 31 2.45 +/- 0.50 100.000% *100.0000% (0.99 0.92 13.53) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 2.69, residual support = 13.5: QD TYR 22 - QD2 LEU 31 2.69 +/- 0.30 99.790% * 98.5799% (0.92 2.69 13.53) = 99.999% kept QD TYR 77 - QD2 LEU 31 8.55 +/- 0.60 0.181% * 0.6352% (0.80 0.02 0.02) = 0.001% HD22 ASN 88 - QD2 LEU 31 14.64 +/- 0.58 0.005% * 0.6626% (0.84 0.02 0.02) = 0.000% HN GLY 59 - QD2 LEU 31 11.97 +/- 0.78 0.024% * 0.1224% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.78, residual support = 7.56: HN LYS+ 34 - QD2 LEU 31 3.74 +/- 0.52 99.743% * 99.8183% (0.99 3.78 7.56) = 100.000% kept HN THR 42 - QD2 LEU 31 10.41 +/- 0.66 0.257% * 0.1817% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.25, residual support = 8.64: HN LEU 35 - QD2 LEU 31 3.41 +/- 0.52 95.889% * 97.7223% (0.92 3.25 8.65) = 99.975% kept HN ASP- 30 - QD2 LEU 31 6.10 +/- 0.06 4.040% * 0.5644% (0.87 0.02 12.32) = 0.024% HN ASP- 54 - QD2 LEU 31 13.16 +/- 0.55 0.055% * 0.3423% (0.53 0.02 0.02) = 0.000% HN PHE 91 - QD2 LEU 31 16.95 +/- 0.72 0.009% * 0.6280% (0.97 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 31 18.71 +/- 1.06 0.006% * 0.2220% (0.34 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 31 47.31 +/- 5.88 0.000% * 0.5210% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 141.7: HN LEU 31 - QD2 LEU 31 4.13 +/- 0.08 98.766% * 97.6939% (0.87 6.48 141.73) = 99.996% kept HN GLY 64 - QD2 LEU 31 9.07 +/- 0.88 1.164% * 0.3120% (0.90 0.02 0.02) = 0.004% HN GLY 86 - QD2 LEU 31 15.72 +/- 0.39 0.033% * 0.3120% (0.90 0.02 0.02) = 0.000% HN GLY 87 - QD2 LEU 31 17.21 +/- 0.50 0.019% * 0.3211% (0.92 0.02 0.02) = 0.000% HN LYS+ 99 - QD2 LEU 31 20.79 +/- 2.75 0.009% * 0.3410% (0.98 0.02 0.02) = 0.000% HN MET 96 - QD2 LEU 31 21.34 +/- 1.76 0.006% * 0.3471% (1.00 0.02 0.02) = 0.000% HN GLY 108 - QD2 LEU 31 32.42 +/- 5.22 0.001% * 0.3410% (0.98 0.02 0.02) = 0.000% HN TYR 107 - QD2 LEU 31 30.02 +/- 5.10 0.002% * 0.1559% (0.45 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 31 44.71 +/- 5.90 0.000% * 0.1074% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 31 52.51 +/- 6.03 0.000% * 0.0688% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.99, residual support = 111.9: HN LYS+ 32 - QD2 LEU 31 3.81 +/- 0.27 96.689% * 99.7637% (1.00 7.99 111.89) = 99.992% kept HN LYS+ 20 - QD2 LEU 31 6.88 +/- 0.38 3.311% * 0.2363% (0.95 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.944, support = 2.58, residual support = 8.63: HG LEU 35 - QD2 LEU 31 2.64 +/- 0.54 76.492% * 97.2631% (0.95 2.58 8.65) = 99.772% kept HB2 LEU 35 - QD2 LEU 31 3.50 +/- 0.45 21.404% * 0.7537% (0.95 0.02 8.65) = 0.216% HG2 LYS+ 32 - QD2 LEU 31 5.83 +/- 0.43 1.026% * 0.4511% (0.57 0.02 111.89) = 0.006% HB2 LEU 50 - QD2 LEU 31 7.04 +/- 0.97 0.789% * 0.3572% (0.45 0.02 0.02) = 0.004% HB3 MET 46 - QD2 LEU 31 8.51 +/- 0.39 0.093% * 0.7967% (1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 31 7.78 +/- 0.22 0.166% * 0.1485% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 31 11.22 +/- 0.95 0.030% * 0.2298% (0.29 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1671 (3.94, 1.26, 27.31 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 28 - HG LEU 50 10.10 +/- 1.02 43.338% * 13.3205% (0.22 0.02 0.02) = 49.232% HA2 GLY 76 - HG LEU 50 10.00 +/- 0.54 46.369% * 9.5022% (0.16 0.02 0.02) = 37.577% HD3 PRO 23 - HG LEU 50 13.67 +/- 1.03 6.653% * 10.4086% (0.17 0.02 0.02) = 5.906% HA GLU- 36 - HG LEU 50 16.02 +/- 0.50 2.520% * 24.4338% (0.40 0.02 0.02) = 5.251% QA GLY 87 - HG LEU 50 20.75 +/- 1.16 0.587% * 23.9500% (0.39 0.02 0.02) = 1.198% QA GLY 86 - HG LEU 50 20.89 +/- 0.64 0.534% * 18.3848% (0.30 0.02 0.02) = 0.836% Peak unassigned. Peak 1672 (1.84, 3.61, 61.28 ppm): 13 chemical-shift based assignments, quality = 0.87, support = 4.41, residual support = 149.4: O T QB LYS+ 32 - HA LYS+ 32 2.16 +/- 0.01 52.393% * 97.2232% (0.87 4.42 149.61) = 99.836% kept T HB2 LEU 35 - HA LYS+ 32 2.24 +/- 0.19 43.303% * 0.1673% (0.33 0.02 35.32) = 0.142% O T HG2 LYS+ 32 - HA LYS+ 32 3.73 +/- 0.19 2.057% * 0.3749% (0.74 0.02 149.61) = 0.015% HG LEU 35 - HA LYS+ 32 3.80 +/- 0.43 2.116% * 0.1673% (0.33 0.02 35.32) = 0.007% HB3 MET 46 - HA LYS+ 32 6.13 +/- 0.35 0.113% * 0.0971% (0.19 0.02 0.02) = 0.000% HB2 LEU 50 - HA LYS+ 32 9.55 +/- 0.69 0.008% * 0.4255% (0.84 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 32 11.73 +/- 0.51 0.002% * 0.4399% (0.87 0.02 0.02) = 0.000% QB GLU- 60 - HA LYS+ 32 11.30 +/- 0.30 0.003% * 0.1364% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 32 10.59 +/- 0.24 0.004% * 0.0716% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA LYS+ 32 15.49 +/- 0.56 0.000% * 0.2581% (0.51 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 32 13.95 +/- 0.65 0.001% * 0.0908% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 15.08 +/- 0.30 0.000% * 0.1223% (0.24 0.02 0.02) = 0.000% T HG3 PRO 17 - HA LYS+ 32 20.19 +/- 0.57 0.000% * 0.4255% (0.84 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1673 (1.33, 3.61, 61.28 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.75, residual support = 35.3: HB3 LEU 35 - HA LYS+ 32 3.70 +/- 0.18 97.450% * 96.7719% (0.90 3.75 35.32) = 99.990% kept HB3 LEU 28 - HA LYS+ 32 7.75 +/- 0.43 1.285% * 0.3166% (0.55 0.02 5.97) = 0.004% HG2 LYS+ 20 - HA LYS+ 32 8.84 +/- 0.73 0.580% * 0.5289% (0.92 0.02 0.02) = 0.003% HB2 LYS+ 20 - HA LYS+ 32 9.73 +/- 0.27 0.301% * 0.3166% (0.55 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 32 10.59 +/- 0.24 0.182% * 0.4931% (0.86 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA LYS+ 32 11.08 +/- 0.45 0.146% * 0.1394% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LYS+ 32 14.91 +/- 0.93 0.025% * 0.5481% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 21 - HA LYS+ 32 14.26 +/- 0.31 0.030% * 0.2299% (0.40 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 32 36.52 +/- 7.00 0.001% * 0.1394% (0.24 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 32 66.92 +/- 7.04 0.000% * 0.5161% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.55, support = 5.7, residual support = 149.5: O T HG3 LYS+ 32 - HA LYS+ 32 3.79 +/- 0.29 82.962% * 98.6635% (0.55 5.71 149.61) = 99.905% kept QB ALA 81 - HA LYS+ 32 5.06 +/- 0.25 15.371% * 0.4889% (0.78 0.02 0.02) = 0.092% QD2 LEU 71 - HA LYS+ 32 8.55 +/- 0.79 0.788% * 0.1698% (0.27 0.02 0.02) = 0.002% QG2 THR 11 - HA LYS+ 32 10.29 +/- 0.59 0.227% * 0.2083% (0.33 0.02 0.02) = 0.001% HB3 LEU 50 - HA LYS+ 32 10.33 +/- 0.57 0.233% * 0.1698% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA LYS+ 32 10.21 +/- 0.50 0.235% * 0.1522% (0.24 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 32 10.59 +/- 0.24 0.183% * 0.1476% (0.23 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 3.24, residual support = 35.3: QD1 LEU 35 - HA LYS+ 32 3.61 +/- 0.30 96.658% * 98.5384% (0.47 3.24 35.32) = 99.990% kept QD2 LEU 68 - HA LYS+ 32 6.45 +/- 0.19 3.284% * 0.2785% (0.22 0.02 0.98) = 0.010% QB ALA 24 - HA LYS+ 32 12.62 +/- 0.24 0.058% * 1.1832% (0.92 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.948, support = 0.0197, residual support = 0.0197: QG2 VAL 43 - HA LYS+ 32 3.40 +/- 0.39 93.669% * 41.7400% (0.96 0.02 0.02) = 98.437% kept QG1 VAL 43 - HA LYS+ 32 5.43 +/- 0.44 5.757% * 7.3752% (0.17 0.02 0.02) = 1.069% QG2 THR 41 - HA LYS+ 32 8.29 +/- 0.69 0.553% * 35.1755% (0.81 0.02 0.02) = 0.489% HG LEU 57 - HA LYS+ 32 15.03 +/- 0.49 0.016% * 8.3340% (0.19 0.02 0.02) = 0.003% HG3 ARG+ 74 - HA LYS+ 32 17.68 +/- 0.60 0.006% * 7.3752% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.42, residual support = 149.6: O T HA LYS+ 32 - QB LYS+ 32 2.16 +/- 0.01 99.994% * 98.3448% (0.60 4.42 149.61) = 100.000% kept HA ALA 24 - QB LYS+ 32 11.73 +/- 0.23 0.004% * 0.7321% (0.99 0.02 0.02) = 0.000% HA2 GLY 25 - QB LYS+ 32 12.99 +/- 0.25 0.002% * 0.2040% (0.28 0.02 0.02) = 0.000% HD3 PRO 17 - QB LYS+ 32 19.23 +/- 0.39 0.000% * 0.7192% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.57, residual support = 149.6: O T HA LYS+ 32 - HG2 LYS+ 32 3.73 +/- 0.19 99.900% * 98.9982% (0.74 5.57 149.61) = 100.000% kept HA ALA 24 - HG2 LYS+ 32 13.23 +/- 0.65 0.055% * 0.4561% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 LYS+ 32 13.76 +/- 0.64 0.043% * 0.0815% (0.17 0.02 0.02) = 0.000% T HD3 PRO 17 - HG2 LYS+ 32 23.27 +/- 0.43 0.002% * 0.4643% (0.97 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1679 (1.84, 1.10, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 4.78, residual support = 149.5: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 84.883% * 97.8895% (0.96 4.79 149.61) = 99.957% kept O QB LYS+ 32 - HG3 LYS+ 32 2.36 +/- 0.13 15.007% * 0.2336% (0.55 0.02 149.61) = 0.042% HB2 LEU 35 - HG3 LYS+ 32 5.77 +/- 0.38 0.073% * 0.2835% (0.66 0.02 35.32) = 0.000% T HG LEU 35 - HG3 LYS+ 32 7.40 +/- 0.35 0.016% * 0.2835% (0.66 0.02 35.32) = 0.000% HB3 MET 46 - HG3 LYS+ 32 7.26 +/- 0.65 0.020% * 0.2009% (0.47 0.02 0.02) = 0.000% HB2 LEU 50 - HG3 LYS+ 32 11.81 +/- 1.00 0.001% * 0.4118% (0.97 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 32 14.27 +/- 0.65 0.000% * 0.2336% (0.55 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 32 13.56 +/- 0.26 0.000% * 0.0655% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 32 15.60 +/- 1.21 0.000% * 0.0892% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 17.02 +/- 1.19 0.000% * 0.0919% (0.22 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 32 23.80 +/- 0.63 0.000% * 0.2171% (0.51 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.71, residual support = 149.6: O T HA LYS+ 32 - HG3 LYS+ 32 3.79 +/- 0.29 99.911% * 99.0226% (0.74 5.71 149.61) = 100.000% kept T HA ALA 24 - HG3 LYS+ 32 13.98 +/- 0.73 0.050% * 0.4450% (0.95 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 LYS+ 32 14.60 +/- 0.60 0.037% * 0.0795% (0.17 0.02 0.02) = 0.000% HD3 PRO 17 - HG3 LYS+ 32 23.23 +/- 0.51 0.002% * 0.4529% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.41, support = 3.63, residual support = 149.5: O HE2 LYS+ 32 - QD LYS+ 32 2.22 +/- 0.07 91.112% * 87.5186% (0.41 3.63 149.61) = 99.900% kept QB ASN 29 - QD LYS+ 32 3.91 +/- 0.60 4.861% * 1.1319% (0.96 0.02 8.51) = 0.069% HB3 ASP- 6 - QD LYS+ 21 4.82 +/- 0.90 3.524% * 0.6469% (0.55 0.02 40.74) = 0.029% HB3 ASP- 75 - QD LYS+ 21 6.85 +/- 0.79 0.145% * 0.4814% (0.41 0.02 0.02) = 0.001% QE LYS+ 99 - QD LYS+ 32 15.58 +/- 4.34 0.057% * 1.1095% (0.94 0.02 0.02) = 0.001% HB3 TYR 5 - QD LYS+ 21 5.86 +/- 0.19 0.286% * 0.1948% (0.17 0.02 3.47) = 0.001% HB3 HIS 80 - QD LYS+ 32 12.59 +/- 0.38 0.003% * 0.5709% (0.49 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 32 19.22 +/- 4.59 0.002% * 0.5258% (0.45 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 32 13.70 +/- 0.84 0.002% * 0.5709% (0.49 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 21 14.31 +/- 0.79 0.001% * 0.6763% (0.58 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 32 13.94 +/- 0.41 0.002% * 0.3261% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 32 17.62 +/- 0.33 0.000% * 1.0827% (0.92 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 15.21 +/- 0.40 0.001% * 0.3411% (0.29 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 32 17.90 +/- 2.21 0.001% * 0.4822% (0.41 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 32 18.37 +/- 0.56 0.000% * 0.8056% (0.69 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 21 16.00 +/- 0.27 0.001% * 0.3411% (0.29 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD LYS+ 21 16.68 +/- 0.90 0.001% * 0.2881% (0.25 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 21 25.08 +/- 3.59 0.000% * 0.6629% (0.56 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 21 26.81 +/- 3.71 0.000% * 0.3142% (0.27 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 29.55 +/- 1.20 0.000% * 0.2881% (0.25 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 43.55 +/- 5.94 0.000% * 0.2569% (0.22 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 40.03 +/- 4.80 0.000% * 0.1217% (0.10 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 56.87 +/- 8.44 0.000% * 0.2621% (0.22 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 54.15 +/- 8.52 0.000% * 0.1116% (0.09 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD LYS+ 118 61.02 +/- 8.42 0.000% * 0.1116% (0.09 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 61.93 +/- 6.53 0.000% * 0.1322% (0.11 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 68.37 +/- 6.20 0.000% * 0.2507% (0.21 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 70.83 +/- 6.41 0.000% * 0.1865% (0.16 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 71.04 +/- 9.40 0.000% * 0.1322% (0.11 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 68.13 +/- 6.42 0.000% * 0.0755% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 5.73, residual support = 149.5: HE2 LYS+ 32 - HA LYS+ 32 5.30 +/- 0.49 82.459% * 98.4734% (0.87 5.73 149.61) = 99.956% kept QB ASN 29 - HA LYS+ 32 7.02 +/- 0.13 16.852% * 0.2015% (0.51 0.02 8.51) = 0.042% HB3 ASP- 70 - HA LYS+ 32 15.25 +/- 0.78 0.164% * 0.3624% (0.92 0.02 0.02) = 0.001% QE LYS+ 99 - HA LYS+ 32 18.01 +/- 3.91 0.241% * 0.1865% (0.47 0.02 0.02) = 0.001% HB3 ASP- 6 - HA LYS+ 32 15.58 +/- 0.26 0.138% * 0.1717% (0.44 0.02 0.02) = 0.000% QB MET 102 - HA LYS+ 32 21.60 +/- 4.15 0.046% * 0.3536% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 32 17.05 +/- 0.57 0.083% * 0.0853% (0.22 0.02 0.02) = 0.000% QB ASP- 105 - HA LYS+ 32 27.02 +/- 5.02 0.017% * 0.1065% (0.27 0.02 0.02) = 0.000% QB ASP- 112 - HA LYS+ 32 44.33 +/- 6.58 0.001% * 0.0591% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.09 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 5.12, residual support = 149.6: HE3 LYS+ 32 - HA LYS+ 32 4.86 +/- 0.40 92.390% * 98.8413% (0.94 5.12 149.61) = 99.991% kept HG2 MET 26 - HA LYS+ 32 7.78 +/- 0.33 6.131% * 0.0792% (0.19 0.02 0.02) = 0.005% HD3 ARG+ 47 - HA LYS+ 32 10.12 +/- 0.48 1.294% * 0.2104% (0.51 0.02 0.02) = 0.003% HB3 PHE 91 - HA LYS+ 32 16.64 +/- 0.83 0.066% * 0.3784% (0.92 0.02 0.02) = 0.000% HB2 ASP- 52 - HA LYS+ 32 18.70 +/- 0.45 0.031% * 0.2904% (0.71 0.02 0.02) = 0.000% HB2 TYR 100 - HA LYS+ 32 21.58 +/- 4.57 0.068% * 0.0890% (0.22 0.02 0.02) = 0.000% HB2 ASP- 55 - HA LYS+ 32 19.91 +/- 0.58 0.021% * 0.1112% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.948, support = 5.38, residual support = 149.5: O HE2 LYS+ 32 - HG2 LYS+ 32 3.51 +/- 0.32 62.546% * 98.5770% (0.95 5.38 149.61) = 99.915% kept QB ASN 29 - HG2 LYS+ 32 3.90 +/- 0.43 37.366% * 0.1402% (0.36 0.02 8.51) = 0.085% QE LYS+ 99 - HG2 LYS+ 32 18.75 +/- 4.97 0.060% * 0.1274% (0.33 0.02 0.02) = 0.000% HB3 ASP- 70 - HG2 LYS+ 32 14.23 +/- 0.97 0.015% * 0.3727% (0.97 0.02 0.02) = 0.000% QB MET 102 - HG2 LYS+ 32 22.44 +/- 5.27 0.006% * 0.3702% (0.96 0.02 0.02) = 0.000% HB3 ASP- 6 - HG2 LYS+ 32 17.88 +/- 0.45 0.004% * 0.1153% (0.30 0.02 0.02) = 0.000% QB ASP- 105 - HG2 LYS+ 32 28.00 +/- 6.33 0.001% * 0.1536% (0.40 0.02 0.02) = 0.000% HB3 ASP- 75 - HG2 LYS+ 32 18.73 +/- 0.70 0.003% * 0.0506% (0.13 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 45.14 +/- 8.11 0.000% * 0.0931% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.55, residual support = 149.4: O HE2 LYS+ 32 - HG3 LYS+ 32 3.79 +/- 0.52 65.700% * 98.4259% (0.87 5.56 149.61) = 99.890% kept QB ASN 29 - HG3 LYS+ 32 4.33 +/- 0.45 34.226% * 0.2078% (0.51 0.02 8.51) = 0.110% HB3 ASP- 70 - HG3 LYS+ 32 14.84 +/- 1.49 0.024% * 0.3736% (0.92 0.02 0.02) = 0.000% QE LYS+ 99 - HG3 LYS+ 32 18.18 +/- 4.73 0.031% * 0.1923% (0.47 0.02 0.02) = 0.000% QB MET 102 - HG3 LYS+ 32 21.90 +/- 5.24 0.005% * 0.3646% (0.89 0.02 0.02) = 0.000% HB3 ASP- 6 - HG3 LYS+ 32 18.42 +/- 0.34 0.006% * 0.1771% (0.43 0.02 0.02) = 0.000% QB ASP- 105 - HG3 LYS+ 32 27.55 +/- 6.14 0.004% * 0.1098% (0.27 0.02 0.02) = 0.000% HB3 ASP- 75 - HG3 LYS+ 32 19.34 +/- 0.54 0.004% * 0.0879% (0.22 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 44.67 +/- 7.94 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 4.61, residual support = 149.6: O HE3 LYS+ 32 - HG3 LYS+ 32 3.15 +/- 0.46 99.906% * 98.7308% (0.97 4.61 149.61) = 100.000% kept HD3 ARG+ 47 - HG3 LYS+ 32 10.99 +/- 0.59 0.078% * 0.3121% (0.70 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 LYS+ 32 21.70 +/- 5.73 0.010% * 0.1613% (0.36 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 LYS+ 32 17.95 +/- 0.98 0.004% * 0.3441% (0.78 0.02 0.02) = 0.000% HB2 ASP- 52 - HG3 LYS+ 32 21.13 +/- 0.80 0.001% * 0.3854% (0.87 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 22.91 +/- 0.71 0.001% * 0.0663% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.42, residual support = 149.6: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 99.809% * 98.5874% (0.80 5.42 149.61) = 100.000% kept HB2 TYR 100 - QE LYS+ 99 6.01 +/- 1.06 0.182% * 0.0332% (0.07 0.02 5.86) = 0.000% HD3 ARG+ 47 - HE2 LYS+ 32 10.14 +/- 1.12 0.003% * 0.3337% (0.73 0.02 0.02) = 0.000% HB2 TYR 100 - HE2 LYS+ 32 20.74 +/- 6.33 0.002% * 0.2024% (0.44 0.02 0.02) = 0.000% T HE3 LYS+ 32 - QE LYS+ 99 18.07 +/- 5.50 0.002% * 0.0598% (0.13 0.02 0.02) = 0.000% HB3 PHE 91 - HE2 LYS+ 32 17.09 +/- 1.45 0.000% * 0.2489% (0.55 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 14.74 +/- 2.80 0.001% * 0.0409% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 14.72 +/- 2.20 0.000% * 0.0548% (0.12 0.02 0.02) = 0.000% HB2 ASP- 52 - HE2 LYS+ 32 21.68 +/- 1.46 0.000% * 0.3771% (0.83 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 29.24 +/- 2.61 0.000% * 0.0619% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.42, residual support = 149.6: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 98.658% * 98.6921% (0.84 5.42 149.61) = 99.999% kept QB ASN 29 - HE3 LYS+ 32 4.07 +/- 0.86 1.339% * 0.0818% (0.19 0.02 8.51) = 0.001% T QE LYS+ 99 - HE3 LYS+ 32 18.07 +/- 5.50 0.002% * 0.0727% (0.17 0.02 0.02) = 0.000% HB3 ASP- 70 - HE3 LYS+ 32 14.82 +/- 1.94 0.000% * 0.3547% (0.81 0.02 0.02) = 0.000% QB MET 102 - HE3 LYS+ 32 21.85 +/- 5.60 0.000% * 0.3603% (0.83 0.02 0.02) = 0.000% QB ASP- 105 - HE3 LYS+ 32 27.51 +/- 6.61 0.000% * 0.2229% (0.51 0.02 0.02) = 0.000% HB3 ASP- 6 - HE3 LYS+ 32 19.18 +/- 0.66 0.000% * 0.0644% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HE3 LYS+ 32 44.71 +/- 8.08 0.000% * 0.1511% (0.35 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 0.019, residual support = 0.019: HA1 GLY 64 - HG2 LYS+ 32 6.13 +/- 0.64 89.123% * 13.2713% (0.70 0.02 0.02) = 94.978% kept HB THR 41 - HG2 LYS+ 32 12.73 +/- 0.70 1.747% * 10.3472% (0.55 0.02 0.02) = 1.452% HA VAL 39 - HG2 LYS+ 32 12.70 +/- 0.76 1.821% * 8.8960% (0.47 0.02 0.02) = 1.301% HA LEU 68 - HG2 LYS+ 32 10.13 +/- 0.66 4.428% * 3.2007% (0.17 0.02 0.98) = 1.138% HB3 SER 67 - HG2 LYS+ 32 12.99 +/- 0.85 1.040% * 4.5572% (0.24 0.02 0.02) = 0.381% HB3 SER 45 - HG2 LYS+ 32 13.05 +/- 0.74 1.450% * 3.2007% (0.17 0.02 0.02) = 0.373% QB SER 95 - HG2 LYS+ 32 20.02 +/- 2.59 0.246% * 10.3472% (0.55 0.02 0.02) = 0.204% QB SER 103 - HG2 LYS+ 32 25.15 +/- 5.20 0.086% * 16.3907% (0.87 0.02 0.02) = 0.114% T HD2 PRO 17 - HG2 LYS+ 32 23.15 +/- 0.55 0.036% * 17.2886% (0.92 0.02 0.02) = 0.050% HA1 GLY 108 - HG2 LYS+ 32 38.81 +/- 8.95 0.021% * 5.6409% (0.30 0.02 0.02) = 0.009% QB SER 113 - HG2 LYS+ 32 47.80 +/- 8.57 0.001% * 6.8593% (0.36 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 18 structures by 0.63 A, eliminated. Peak unassigned. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 6.73, residual support = 149.6: O HN LYS+ 32 - QB LYS+ 32 2.26 +/- 0.14 99.997% * 99.6651% (0.86 6.73 149.61) = 100.000% kept HN LYS+ 20 - QB LYS+ 32 12.83 +/- 0.28 0.003% * 0.3349% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.09, residual support = 45.5: HN LYS+ 33 - QB LYS+ 32 3.62 +/- 0.13 99.777% * 99.5971% (0.94 5.09 45.48) = 100.000% kept HN VAL 73 - QB LYS+ 32 11.02 +/- 0.69 0.139% * 0.2014% (0.48 0.02 0.02) = 0.000% HN GLY 72 - QB LYS+ 32 11.85 +/- 0.33 0.084% * 0.2014% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.407, support = 0.0115, residual support = 0.0115: HA1 GLY 64 - HA LYS+ 32 8.79 +/- 0.25 41.235% * 13.2713% (0.71 0.02 0.02) = 57.682% kept HA VAL 39 - HA LYS+ 32 9.94 +/- 0.36 20.257% * 8.8960% (0.47 0.02 0.02) = 18.995% HB THR 41 - HA LYS+ 32 10.87 +/- 0.42 11.716% * 10.3472% (0.55 0.02 0.02) = 12.778% HA LEU 68 - HA LYS+ 32 10.13 +/- 0.18 17.593% * 3.2007% (0.17 0.02 0.98) = 5.935% HB3 SER 45 - HA LYS+ 32 12.34 +/- 0.53 5.532% * 3.2007% (0.17 0.02 0.02) = 1.866% HB3 SER 67 - HA LYS+ 32 14.03 +/- 0.66 2.605% * 4.5572% (0.24 0.02 0.02) = 1.252% T HD2 PRO 17 - HA LYS+ 32 19.54 +/- 0.41 0.344% * 17.2886% (0.92 0.02 0.02) = 0.627% QB SER 95 - HA LYS+ 32 19.47 +/- 2.23 0.518% * 10.3472% (0.55 0.02 0.02) = 0.565% QB SER 103 - HA LYS+ 32 24.24 +/- 3.95 0.160% * 16.3907% (0.87 0.02 0.02) = 0.276% HA1 GLY 108 - HA LYS+ 32 37.78 +/- 7.22 0.036% * 5.6409% (0.30 0.02 0.02) = 0.021% QB SER 113 - HA LYS+ 32 47.01 +/- 7.15 0.003% * 6.8593% (0.36 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 7.28, residual support = 45.5: O HN LYS+ 33 - HA LYS+ 32 3.54 +/- 0.02 99.511% * 99.5598% (0.71 7.28 45.48) = 100.000% kept HN THR 42 - HA LYS+ 32 8.95 +/- 0.51 0.406% * 0.0582% (0.15 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 32 12.54 +/- 0.67 0.054% * 0.2880% (0.74 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 32 13.81 +/- 0.32 0.029% * 0.0940% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 7.82, residual support = 35.3: HN LEU 35 - HA LYS+ 32 3.01 +/- 0.16 98.972% * 99.0112% (0.92 7.82 35.32) = 99.999% kept HN ASP- 30 - HA LYS+ 32 6.68 +/- 0.05 0.872% * 0.1200% (0.44 0.02 13.25) = 0.001% HN ASP- 44 - HA LYS+ 32 9.11 +/- 0.48 0.150% * 0.1101% (0.40 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 32 17.77 +/- 0.86 0.003% * 0.2401% (0.87 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 32 19.42 +/- 0.94 0.001% * 0.2046% (0.74 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 32 17.75 +/- 0.41 0.002% * 0.0469% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 32 54.79 +/- 7.54 0.000% * 0.2671% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 8.23, residual support = 149.6: O HN LYS+ 32 - HA LYS+ 32 2.75 +/- 0.00 99.988% * 99.7602% (0.96 8.23 149.61) = 100.000% kept HN LYS+ 20 - HA LYS+ 32 12.34 +/- 0.31 0.012% * 0.2398% (0.95 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1696 (8.11, 1.85, 32.48 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN GLU- 8 - QB LYS+ 32 11.62 +/- 0.36 28.872% * 19.7738% (0.96 0.02 0.02) = 45.233% HN LEU 71 - QB LYS+ 32 10.71 +/- 0.30 46.480% * 8.4235% (0.41 0.02 0.02) = 31.020% HN GLY 25 - QB LYS+ 32 12.72 +/- 0.24 16.516% * 14.0744% (0.68 0.02 0.02) = 18.417% HN TYR 100 - QB LYS+ 32 18.81 +/- 4.01 6.506% * 6.3240% (0.31 0.02 0.02) = 3.260% HN THR 2 - QB LYS+ 32 20.74 +/- 0.51 0.887% * 18.3756% (0.89 0.02 0.02) = 1.292% HN THR 106 - QB LYS+ 32 28.53 +/- 5.98 0.738% * 13.2548% (0.64 0.02 0.02) = 0.775% HN LYS+ 119 - QB LYS+ 32 61.61 +/- 7.58 0.002% * 19.7738% (0.96 0.02 0.02) = 0.003% Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 1.5, residual support = 8.51: HA ASN 29 - HG3 LYS+ 32 2.86 +/- 0.74 99.875% * 91.9516% (0.78 1.50 8.51) = 99.999% kept HA ALA 65 - HG3 LYS+ 32 10.86 +/- 0.92 0.045% * 0.6301% (0.40 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 LYS+ 32 12.75 +/- 0.98 0.018% * 1.3294% (0.84 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 32 12.68 +/- 0.68 0.032% * 0.5228% (0.33 0.02 0.02) = 0.000% HA LYS+ 69 - HG3 LYS+ 32 15.39 +/- 0.83 0.006% * 1.4147% (0.89 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 32 13.04 +/- 0.78 0.018% * 0.3033% (0.19 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 32 17.66 +/- 0.46 0.003% * 1.4497% (0.92 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 32 20.34 +/- 0.59 0.001% * 1.1712% (0.74 0.02 0.02) = 0.000% HA SER 95 - HG3 LYS+ 32 22.08 +/- 2.59 0.001% * 1.2272% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.05, residual support = 149.6: HN LYS+ 32 - HG3 LYS+ 32 3.31 +/- 0.36 99.990% * 99.7550% (0.96 8.05 149.61) = 100.000% kept HN LYS+ 20 - HG3 LYS+ 32 15.67 +/- 0.33 0.010% * 0.2450% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 2.17, residual support = 13.8: HN LYS+ 34 - HG2 LYS+ 32 4.84 +/- 0.32 98.309% * 94.9190% (0.27 2.17 13.84) = 99.948% kept HN THR 42 - HG2 LYS+ 32 10.07 +/- 0.75 1.410% * 3.0419% (0.93 0.02 0.02) = 0.046% HN VAL 73 - HG2 LYS+ 32 13.31 +/- 0.95 0.282% * 2.0391% (0.63 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.866, support = 2.57, residual support = 13.2: HN ASP- 30 - HG2 LYS+ 32 4.37 +/- 0.63 79.314% * 96.9604% (0.87 2.57 13.25) = 99.799% kept HN LEU 35 - HG2 LYS+ 32 5.58 +/- 0.40 20.530% * 0.7536% (0.87 0.02 35.32) = 0.201% HN LEU 71 - HG2 LYS+ 32 12.45 +/- 0.73 0.136% * 0.1137% (0.13 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 20.16 +/- 0.99 0.008% * 0.7949% (0.92 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 20.49 +/- 0.58 0.007% * 0.4758% (0.55 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 21.24 +/- 1.25 0.006% * 0.2594% (0.30 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 55.63 +/- 9.18 0.000% * 0.6422% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.91, residual support = 149.6: HN LYS+ 32 - HG2 LYS+ 32 2.62 +/- 0.44 99.996% * 99.6747% (0.63 7.91 149.61) = 100.000% kept HN LYS+ 20 - HG2 LYS+ 32 15.35 +/- 0.36 0.004% * 0.3253% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 7.52, residual support = 149.6: HN LYS+ 32 - HE3 LYS+ 32 4.27 +/- 0.55 99.964% * 99.6798% (0.64 7.52 149.61) = 100.000% kept HN LYS+ 20 - HE3 LYS+ 32 16.59 +/- 0.54 0.036% * 0.3202% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.372, support = 0.0197, residual support = 0.0197: HA VAL 43 - HE2 LYS+ 32 5.89 +/- 0.98 95.362% * 35.1598% (0.38 0.02 0.02) = 98.411% kept HA2 GLY 59 - HE2 LYS+ 32 15.71 +/- 1.81 0.606% * 50.7327% (0.55 0.02 0.02) = 0.903% HA VAL 43 - QE LYS+ 99 13.86 +/- 3.63 3.997% * 5.7749% (0.06 0.02 0.02) = 0.677% HA2 GLY 59 - QE LYS+ 99 24.54 +/- 2.83 0.035% * 8.3326% (0.09 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 12 structures by 0.66 A, eliminated. Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 6.06, residual support = 116.5: O HB2 LYS+ 33 - QG LYS+ 33 2.29 +/- 0.14 99.568% * 98.7499% (0.78 6.06 116.48) = 99.999% kept HB3 GLU- 36 - QG LYS+ 33 5.88 +/- 0.48 0.378% * 0.3349% (0.81 0.02 2.75) = 0.001% HB2 MET 46 - QG LYS+ 33 8.95 +/- 0.60 0.030% * 0.2706% (0.65 0.02 0.02) = 0.000% HG3 PRO 23 - QG LYS+ 33 11.02 +/- 0.34 0.009% * 0.3349% (0.81 0.02 0.02) = 0.000% HB3 MET 26 - QG LYS+ 33 10.35 +/- 0.35 0.013% * 0.0592% (0.14 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 14.19 +/- 0.36 0.002% * 0.0592% (0.14 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 21.47 +/- 0.37 0.000% * 0.1913% (0.46 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1708 (1.91, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.784, support = 5.66, residual support = 116.5: O HB3 LYS+ 33 - QG LYS+ 33 2.39 +/- 0.15 99.954% * 98.5843% (0.78 5.66 116.48) = 100.000% kept HB VAL 39 - QG LYS+ 33 9.04 +/- 0.74 0.041% * 0.0804% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG LYS+ 33 15.25 +/- 0.21 0.002% * 0.3578% (0.81 0.02 0.02) = 0.000% QB GLU- 101 - QG LYS+ 33 18.34 +/- 4.29 0.001% * 0.1484% (0.33 0.02 0.02) = 0.000% QB GLU- 94 - QG LYS+ 33 18.76 +/- 1.74 0.001% * 0.3415% (0.77 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 17.40 +/- 0.47 0.001% * 0.1114% (0.25 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 23.15 +/- 0.34 0.000% * 0.2759% (0.62 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 21.23 +/- 0.53 0.000% * 0.1004% (0.23 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1709 (2.94, 1.49, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 2.41, residual support = 61.8: O HD3 LYS+ 33 - QG LYS+ 33 2.32 +/- 0.11 54.004% * 48.4194% (0.81 4.54 116.48) = 53.077% kept O HE2 LYS+ 33 - QG LYS+ 33 2.40 +/- 0.26 45.889% * 50.3745% (0.81 4.72 116.48) = 46.922% HB2 ASP- 30 - QG LYS+ 33 6.98 +/- 0.26 0.079% * 0.0729% (0.28 0.02 0.02) = 0.000% HG2 MET 26 - QG LYS+ 33 8.42 +/- 0.34 0.026% * 0.1469% (0.56 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.44 +/- 0.54 0.002% * 0.0729% (0.28 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.51 +/- 0.47 0.000% * 0.0729% (0.28 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 20.17 +/- 0.61 0.000% * 0.1918% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 58 - QG LYS+ 33 21.36 +/- 0.89 0.000% * 0.2133% (0.81 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 20.34 +/- 0.67 0.000% * 0.0959% (0.36 0.02 0.02) = 0.000% HB3 TYR 107 - QG LYS+ 33 31.34 +/- 7.37 0.000% * 0.1855% (0.70 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 24.05 +/- 0.57 0.000% * 0.1210% (0.46 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 21.20 +/- 0.53 0.000% * 0.0330% (0.13 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.75, support = 6.14, residual support = 116.5: O HE3 LYS+ 33 - QG LYS+ 33 3.29 +/- 0.21 98.735% * 98.7516% (0.75 6.14 116.48) = 99.998% kept HB2 ASP- 30 - QG LYS+ 33 6.98 +/- 0.26 1.180% * 0.1189% (0.28 0.02 0.02) = 0.001% HB3 TYR 100 - QG LYS+ 33 18.33 +/- 4.90 0.022% * 0.2115% (0.49 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 13.44 +/- 0.54 0.023% * 0.1189% (0.28 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 33 12.97 +/- 0.60 0.029% * 0.0690% (0.16 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 16.51 +/- 0.47 0.007% * 0.1189% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 21.20 +/- 0.53 0.001% * 0.2115% (0.49 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 24.66 +/- 0.46 0.001% * 0.3127% (0.73 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 20.34 +/- 0.67 0.002% * 0.0869% (0.20 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 5.55, residual support = 116.5: HE3 LYS+ 33 - HB2 LYS+ 33 3.82 +/- 0.80 91.261% * 98.6229% (0.87 5.56 116.48) = 99.987% kept HB2 ASP- 30 - HB2 LYS+ 33 5.90 +/- 0.35 8.595% * 0.1312% (0.32 0.02 0.02) = 0.013% HB2 ASP- 63 - HB2 LYS+ 33 13.57 +/- 1.17 0.056% * 0.1312% (0.32 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 LYS+ 33 21.90 +/- 5.56 0.021% * 0.2333% (0.57 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 LYS+ 33 15.25 +/- 0.49 0.037% * 0.0761% (0.19 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 LYS+ 33 16.54 +/- 0.54 0.020% * 0.1312% (0.32 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 LYS+ 33 21.60 +/- 0.58 0.004% * 0.2333% (0.57 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 LYS+ 33 25.92 +/- 0.44 0.001% * 0.3449% (0.84 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 LYS+ 33 22.38 +/- 0.69 0.004% * 0.0959% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1712 (2.95, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.359, support = 1.91, residual support = 68.8: HE2 LYS+ 33 - HB2 LYS+ 33 3.39 +/- 0.76 54.641% * 44.7384% (0.61 3.23 116.48) = 59.063% kept O HD3 LYS+ 33 - HB2 LYS+ 33 3.59 +/- 0.53 31.863% * 53.1383% (0.61 3.84 116.48) = 40.909% HE3 LYS+ 32 - HB2 LYS+ 33 5.43 +/- 2.07 12.794% * 0.0660% (0.15 0.02 45.48) = 0.020% T HG2 MET 26 - HB2 LYS+ 33 7.31 +/- 0.35 0.698% * 0.4238% (0.93 0.02 0.02) = 0.007% HB2 PHE 51 - HB2 LYS+ 33 21.00 +/- 0.59 0.001% * 0.3709% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 LYS+ 33 22.06 +/- 1.17 0.001% * 0.2766% (0.61 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 LYS+ 33 21.43 +/- 0.74 0.001% * 0.1758% (0.39 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 LYS+ 33 25.54 +/- 0.52 0.000% * 0.4267% (0.94 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 LYS+ 33 36.09 +/- 8.07 0.000% * 0.3835% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1713 (2.91, 1.90, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.784, support = 4.34, residual support = 116.2: HE3 LYS+ 33 - HB3 LYS+ 33 3.30 +/- 0.77 27.378% * 96.9255% (0.79 4.35 116.48) = 99.780% kept HE2 LYS+ 33 - HB3 LYS+ 33 3.01 +/- 0.90 50.066% * 0.0722% (0.13 0.02 116.48) = 0.136% O HD3 LYS+ 33 - HB3 LYS+ 33 3.43 +/- 0.41 21.049% * 0.0722% (0.13 0.02 116.48) = 0.057% HB2 ASP- 30 - HB3 LYS+ 33 5.72 +/- 0.26 1.494% * 0.4783% (0.84 0.02 0.02) = 0.027% HB2 ASP- 63 - HB3 LYS+ 33 13.08 +/- 0.61 0.009% * 0.4783% (0.84 0.02 0.02) = 0.000% HB2 ASP- 70 - HB3 LYS+ 33 16.19 +/- 0.78 0.002% * 0.4783% (0.84 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 33 21.45 +/- 0.61 0.001% * 0.5333% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 33 22.52 +/- 0.68 0.000% * 0.4271% (0.75 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 LYS+ 33 25.79 +/- 0.60 0.000% * 0.4626% (0.82 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 LYS+ 33 21.75 +/- 1.02 0.000% * 0.0722% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 2.85, residual support = 45.5: HE3 LYS+ 32 - HB3 LYS+ 33 4.99 +/- 0.69 99.551% * 97.1688% (0.75 2.85 45.48) = 99.997% kept HD3 ARG+ 47 - HB3 LYS+ 33 14.42 +/- 0.90 0.271% * 0.8356% (0.92 0.02 0.02) = 0.002% HB2 TYR 100 - HB3 LYS+ 33 22.36 +/- 5.64 0.113% * 0.6191% (0.68 0.02 0.02) = 0.001% HB3 PHE 91 - HB3 LYS+ 33 21.15 +/- 1.10 0.026% * 0.3822% (0.42 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 LYS+ 33 23.68 +/- 0.56 0.012% * 0.8450% (0.93 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 LYS+ 33 20.55 +/- 1.13 0.028% * 0.1493% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.06 A, kept. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.81, residual support = 116.5: O HA LYS+ 33 - HB3 LYS+ 33 2.82 +/- 0.13 99.492% * 98.0277% (0.94 4.81 116.48) = 99.999% kept HB3 SER 27 - HB3 LYS+ 33 7.32 +/- 0.40 0.354% * 0.2145% (0.49 0.02 0.02) = 0.001% HA VAL 38 - HB3 LYS+ 33 10.72 +/- 0.51 0.038% * 0.4040% (0.93 0.02 0.02) = 0.000% HD3 PRO 23 - HB3 LYS+ 33 9.87 +/- 0.51 0.063% * 0.0629% (0.15 0.02 0.02) = 0.000% HA LEU 68 - HB3 LYS+ 33 12.37 +/- 0.32 0.014% * 0.2637% (0.61 0.02 0.02) = 0.000% HA VAL 39 - HB3 LYS+ 33 12.53 +/- 0.29 0.014% * 0.1133% (0.26 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LYS+ 33 14.42 +/- 0.84 0.006% * 0.2637% (0.61 0.02 0.02) = 0.000% HB3 SER 67 - HB3 LYS+ 33 14.30 +/- 0.76 0.007% * 0.2145% (0.49 0.02 0.02) = 0.000% HB THR 41 - HB3 LYS+ 33 12.94 +/- 0.64 0.012% * 0.0908% (0.21 0.02 0.02) = 0.000% QB SER 95 - HB3 LYS+ 33 21.65 +/- 2.19 0.001% * 0.0908% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 21.34 +/- 0.32 0.001% * 0.0714% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 38.49 +/- 8.85 0.000% * 0.1828% (0.42 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.14, residual support = 116.5: O HA LYS+ 33 - HB2 LYS+ 33 2.85 +/- 0.16 99.524% * 98.1510% (0.94 5.14 116.48) = 99.999% kept HB3 SER 27 - HB2 LYS+ 33 7.62 +/- 0.70 0.303% * 0.2011% (0.49 0.02 0.02) = 0.001% HA VAL 38 - HB2 LYS+ 33 10.40 +/- 0.59 0.050% * 0.3788% (0.93 0.02 0.02) = 0.000% T HD3 PRO 23 - HB2 LYS+ 33 9.80 +/- 0.49 0.068% * 0.0590% (0.15 0.02 0.02) = 0.000% HA LEU 68 - HB2 LYS+ 33 12.67 +/- 0.46 0.013% * 0.2472% (0.61 0.02 0.02) = 0.000% HA VAL 39 - HB2 LYS+ 33 12.38 +/- 0.29 0.016% * 0.1063% (0.26 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LYS+ 33 14.58 +/- 0.44 0.006% * 0.2472% (0.61 0.02 0.02) = 0.000% HB3 SER 67 - HB2 LYS+ 33 14.54 +/- 0.70 0.006% * 0.2011% (0.49 0.02 0.02) = 0.000% HB THR 41 - HB2 LYS+ 33 12.89 +/- 0.81 0.013% * 0.0851% (0.21 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 21.85 +/- 2.12 0.001% * 0.0851% (0.21 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 21.37 +/- 0.29 0.001% * 0.0669% (0.16 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 38.37 +/- 8.63 0.000% * 0.1713% (0.42 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.57, residual support = 116.5: O HA LYS+ 33 - QG LYS+ 33 2.31 +/- 0.19 99.884% * 98.3881% (0.68 5.57 116.48) = 100.000% kept HB3 SER 27 - QG LYS+ 33 8.28 +/- 0.43 0.057% * 0.3666% (0.70 0.02 0.02) = 0.000% HA VAL 38 - QG LYS+ 33 8.95 +/- 0.39 0.034% * 0.3790% (0.73 0.02 0.02) = 0.000% HD3 PRO 23 - QG LYS+ 33 10.55 +/- 0.34 0.013% * 0.1738% (0.33 0.02 0.02) = 0.000% HB3 SER 45 - QG LYS+ 33 12.12 +/- 0.65 0.005% * 0.1304% (0.25 0.02 0.02) = 0.000% HA LEU 68 - QG LYS+ 33 13.19 +/- 0.19 0.003% * 0.1304% (0.25 0.02 0.02) = 0.000% HB3 SER 67 - QG LYS+ 33 14.78 +/- 0.62 0.002% * 0.0941% (0.18 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 15.20 +/- 0.96 0.001% * 0.0740% (0.14 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 20.80 +/- 0.29 0.000% * 0.1895% (0.36 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 33.37 +/- 7.90 0.000% * 0.0740% (0.14 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1718 (4.38, 1.49, 25.04 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 4 - QG LYS+ 33 15.65 +/- 0.34 25.000% * 16.7281% (0.59 0.02 0.02) = 37.068% HB2 SER 67 - QG LYS+ 33 13.97 +/- 0.47 49.411% * 7.1102% (0.25 0.02 0.02) = 31.139% HA ASP- 70 - QG LYS+ 33 18.20 +/- 0.21 10.086% * 18.4463% (0.65 0.02 0.02) = 16.490% HA LYS+ 58 - QG LYS+ 33 21.00 +/- 0.40 4.300% * 22.5805% (0.80 0.02 0.02) = 8.606% HA1 GLY 59 - QG LYS+ 33 18.78 +/- 0.34 8.425% * 5.7442% (0.20 0.02 0.02) = 4.290% HA GLN 56 - QG LYS+ 33 23.45 +/- 0.31 2.213% * 6.4051% (0.23 0.02 0.02) = 1.256% HA ARG+ 110 - QG LYS+ 33 38.31 +/- 8.25 0.565% * 22.9855% (0.81 0.02 0.02) = 1.151% Peak unassigned. Peak 1719 (4.38, 1.90, 31.84 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 SER 67 - HB3 LYS+ 33 13.37 +/- 0.59 32.329% * 11.2987% (0.46 0.02 0.02) = 35.204% HA VAL 4 - HB3 LYS+ 33 15.54 +/- 0.51 13.639% * 20.8177% (0.84 0.02 0.02) = 27.365% HA ALA 65 - HB3 LYS+ 33 12.62 +/- 0.68 45.933% * 5.7881% (0.23 0.02 0.02) = 25.623% HA ASP- 70 - HB3 LYS+ 33 18.04 +/- 0.40 5.301% * 14.0791% (0.57 0.02 0.02) = 7.194% HA LYS+ 58 - HB3 LYS+ 33 21.54 +/- 0.55 1.840% * 23.0071% (0.93 0.02 0.02) = 4.081% T HA GLN 56 - HB3 LYS+ 33 24.52 +/- 0.48 0.841% * 3.5816% (0.15 0.02 0.02) = 0.290% HA ARG+ 110 - HB3 LYS+ 33 44.09 +/- 9.16 0.117% * 21.4278% (0.87 0.02 0.02) = 0.243% Peak unassigned. Peak 1720 (4.38, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.0879, support = 0.0107, residual support = 0.0107: HB THR 42 - HB2 LYS+ 33 10.54 +/- 0.74 70.933% * 3.8795% (0.16 0.02 0.02) = 53.343% kept HA VAL 4 - HB2 LYS+ 33 15.48 +/- 0.34 7.334% * 11.6546% (0.49 0.02 0.02) = 16.568% HB2 SER 67 - HB2 LYS+ 33 13.59 +/- 0.58 15.989% * 3.8795% (0.16 0.02 0.02) = 12.024% HA ASP- 70 - HB2 LYS+ 33 18.35 +/- 0.50 2.596% * 20.9548% (0.89 0.02 0.02) = 10.546% HA LYS+ 58 - HB2 LYS+ 33 21.87 +/- 0.65 0.911% * 19.2152% (0.82 0.02 0.02) = 3.395% HA1 GLY 59 - HB2 LYS+ 33 19.58 +/- 0.71 1.762% * 9.1069% (0.39 0.02 0.02) = 3.110% HA GLN 56 - HB2 LYS+ 33 24.77 +/- 0.30 0.431% * 9.9314% (0.42 0.02 0.02) = 0.829% HA ARG+ 110 - HB2 LYS+ 33 43.95 +/- 8.99 0.044% * 21.3781% (0.91 0.02 0.02) = 0.184% Distance limit 5.50 A violated in 20 structures by 5.04 A, eliminated. Peak unassigned. Peak 1721 (4.22, 3.89, 58.69 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 26 - HA LEU 68 7.45 +/- 0.18 73.352% * 0.9068% (0.08 0.02 43.56) = 41.287% HA GLU- 3 - HA LEU 68 10.07 +/- 0.29 12.168% * 3.6693% (0.33 0.02 0.02) = 27.711% HB THR 85 - HA LYS+ 33 14.28 +/- 0.70 1.558% * 8.9519% (0.82 0.02 0.02) = 8.659% HA MET 26 - HA LYS+ 33 11.64 +/- 0.25 5.108% * 1.8074% (0.16 0.02 0.02) = 5.730% HA LYS+ 99 - HA LYS+ 33 19.39 +/- 4.24 0.800% * 8.4306% (0.77 0.02 0.02) = 4.184% HB THR 2 - HA LEU 68 14.40 +/- 0.91 1.499% * 4.2300% (0.39 0.02 0.02) = 3.935% HA1 GLY 76 - HA LEU 68 13.64 +/- 0.39 1.996% * 1.7198% (0.16 0.02 0.02) = 2.131% HA THR 2 - HA LEU 68 14.18 +/- 0.33 1.558% * 1.8839% (0.17 0.02 0.02) = 1.822% HA GLU- 3 - HA LYS+ 33 19.56 +/- 0.26 0.226% * 7.3130% (0.67 0.02 0.02) = 1.024% HA GLU- 101 - HA LYS+ 33 21.79 +/- 4.69 0.322% * 4.4454% (0.41 0.02 0.02) = 0.889% HA THR 85 - HA LYS+ 33 16.57 +/- 0.67 0.629% * 1.5994% (0.15 0.02 0.02) = 0.624% HA LYS+ 92 - HA LYS+ 33 22.93 +/- 1.16 0.092% * 8.4306% (0.77 0.02 0.02) = 0.482% HA1 GLY 76 - HA LYS+ 33 20.37 +/- 0.26 0.177% * 3.4276% (0.31 0.02 0.02) = 0.377% HB THR 2 - HA LYS+ 33 24.51 +/- 0.51 0.059% * 8.4306% (0.77 0.02 0.02) = 0.306% HB THR 85 - HA LEU 68 23.01 +/- 0.40 0.085% * 4.4916% (0.41 0.02 0.02) = 0.238% HA THR 2 - HA LYS+ 33 23.16 +/- 0.25 0.082% * 3.7546% (0.34 0.02 0.02) = 0.191% HA LYS+ 99 - HA LEU 68 29.52 +/- 4.79 0.053% * 4.2300% (0.39 0.02 0.02) = 0.138% HA GLU- 94 - HA LYS+ 33 23.33 +/- 1.65 0.090% * 1.8074% (0.16 0.02 0.02) = 0.100% HA LYS+ 92 - HA LEU 68 27.27 +/- 1.60 0.033% * 4.2300% (0.39 0.02 0.02) = 0.087% HA GLU- 101 - HA LEU 68 32.02 +/- 4.89 0.026% * 2.2305% (0.20 0.02 0.02) = 0.036% HA THR 85 - HA LEU 68 24.39 +/- 0.47 0.060% * 0.8025% (0.07 0.02 0.02) = 0.030% HA GLU- 94 - HA LEU 68 28.89 +/- 2.67 0.027% * 0.9068% (0.08 0.02 0.02) = 0.015% HA ALA 116 - HA LYS+ 33 60.43 +/- 8.34 0.000% * 8.1905% (0.75 0.02 0.02) = 0.002% HA ALA 116 - HA LEU 68 68.69 +/- 8.93 0.000% * 4.1096% (0.37 0.02 0.02) = 0.000% Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 6.42, residual support = 116.5: O HN LYS+ 33 - HA LYS+ 33 2.84 +/- 0.03 79.815% * 99.3768% (0.83 6.42 116.48) = 99.983% kept HN GLY 72 - HA LEU 68 4.28 +/- 0.21 7.185% * 0.1130% (0.30 0.02 6.00) = 0.010% HN VAL 73 - HA LEU 68 3.94 +/- 0.37 12.968% * 0.0433% (0.12 0.02 18.24) = 0.007% HN LYS+ 33 - HA LEU 68 10.72 +/- 0.18 0.028% * 0.1553% (0.42 0.02 0.02) = 0.000% HN GLY 72 - HA LYS+ 33 17.52 +/- 0.32 0.001% * 0.2253% (0.60 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 16.46 +/- 0.59 0.002% * 0.0863% (0.23 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 2.17, residual support = 2.74: HN GLU- 36 - HA LYS+ 33 3.70 +/- 0.14 50.287% * 98.4098% (0.72 2.17 2.75) = 99.791% kept HN LEU 37 - HA LYS+ 33 3.72 +/- 0.27 49.475% * 0.2067% (0.16 0.02 0.33) = 0.206% HN SER 45 - HA LYS+ 33 9.38 +/- 0.46 0.204% * 0.5495% (0.44 0.02 0.02) = 0.002% HN GLU- 36 - HA LEU 68 13.50 +/- 0.20 0.022% * 0.4546% (0.36 0.02 0.02) = 0.000% HN LEU 37 - HA LEU 68 15.56 +/- 0.24 0.009% * 0.1037% (0.08 0.02 0.02) = 0.000% HN SER 45 - HA LEU 68 18.70 +/- 0.44 0.003% * 0.2757% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.89, residual support = 116.5: O HN LYS+ 33 - HB3 LYS+ 33 2.39 +/- 0.34 99.999% * 99.7022% (0.84 6.89 116.48) = 100.000% kept HN GLY 72 - HB3 LYS+ 33 16.57 +/- 0.38 0.001% * 0.2978% (0.87 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 7.07, residual support = 116.5: O HN LYS+ 33 - HB2 LYS+ 33 2.69 +/- 0.36 99.995% * 99.7097% (0.89 7.07 116.48) = 100.000% kept HN VAL 73 - HB2 LYS+ 33 15.94 +/- 0.63 0.003% * 0.1451% (0.46 0.02 0.02) = 0.000% HN GLY 72 - HB2 LYS+ 33 16.87 +/- 0.57 0.002% * 0.1451% (0.46 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.69, residual support = 116.5: HN LYS+ 33 - QG LYS+ 33 3.98 +/- 0.07 99.960% * 99.7391% (0.81 7.69 116.48) = 100.000% kept HN GLY 72 - QG LYS+ 33 16.92 +/- 0.29 0.017% * 0.1887% (0.59 0.02 0.02) = 0.000% HN VAL 73 - QG LYS+ 33 16.11 +/- 0.45 0.023% * 0.0722% (0.23 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 0.863, residual support = 1.64: HN GLU- 36 - QG LYS+ 33 5.47 +/- 0.22 24.286% * 81.3331% (0.81 1.45 2.75) = 59.665% kept HN LEU 37 - QG LYS+ 33 4.51 +/- 0.31 74.982% * 17.7998% (0.30 0.84 0.33) = 40.315% HN SER 45 - QG LYS+ 33 9.95 +/- 0.63 0.733% * 0.8671% (0.62 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 8 structures by 0.07 A, eliminated. Peak unassigned. Peak 1730 (7.72, 1.62, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 10.0, residual support = 233.6: HN LYS+ 34 - HD3 LYS+ 34 2.58 +/- 0.07 99.974% * 99.7007% (0.64 10.00 233.55) = 100.000% kept HN THR 42 - HD3 LYS+ 34 10.46 +/- 0.46 0.024% * 0.2382% (0.77 0.02 0.02) = 0.000% HN VAL 73 - HD3 LYS+ 34 15.73 +/- 0.40 0.002% * 0.0611% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 5.59, residual support = 57.7: T QE TYR 22 - HD3 LYS+ 34 4.86 +/- 0.08 100.000% *100.0000% (0.88 5.59 57.70) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.866, support = 4.4, residual support = 18.8: HA LYS+ 33 - HD3 LYS+ 34 4.37 +/- 0.06 96.101% * 97.6951% (0.87 4.40 18.77) = 99.988% kept HA VAL 38 - HD3 LYS+ 34 8.65 +/- 0.26 1.640% * 0.4283% (0.84 0.02 0.02) = 0.007% HB3 SER 27 - HD3 LYS+ 34 8.81 +/- 0.52 1.541% * 0.1861% (0.36 0.02 0.02) = 0.003% HA LEU 68 - HD3 LYS+ 34 12.83 +/- 0.19 0.152% * 0.3460% (0.68 0.02 0.02) = 0.001% HA VAL 39 - HD3 LYS+ 34 11.44 +/- 0.22 0.303% * 0.1699% (0.33 0.02 0.02) = 0.001% HB THR 41 - HD3 LYS+ 34 13.02 +/- 0.61 0.145% * 0.1397% (0.27 0.02 0.02) = 0.000% HB3 SER 67 - HD3 LYS+ 34 14.83 +/- 0.80 0.068% * 0.2929% (0.57 0.02 0.02) = 0.000% HB3 SER 45 - HD3 LYS+ 34 15.90 +/- 0.51 0.043% * 0.3460% (0.68 0.02 0.02) = 0.000% QB SER 95 - HD3 LYS+ 34 23.14 +/- 2.03 0.005% * 0.1397% (0.27 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 LYS+ 34 38.38 +/- 7.75 0.001% * 0.2563% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 8.23, residual support = 233.6: T HA LYS+ 34 - HD3 LYS+ 34 2.33 +/- 0.14 100.000% * 99.4578% (0.88 8.23 233.55) = 100.000% kept HA1 GLY 72 - HD3 LYS+ 34 18.58 +/- 0.46 0.000% * 0.0995% (0.36 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 33.19 +/- 6.93 0.000% * 0.0826% (0.30 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 70.93 +/- 8.26 0.000% * 0.2171% (0.79 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 59.39 +/- 8.25 0.000% * 0.0604% (0.22 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 73.84 +/- 8.38 0.000% * 0.0826% (0.30 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.53, residual support = 18.8: HA LYS+ 34 - QG LYS+ 33 4.78 +/- 0.27 99.952% * 99.1952% (0.81 5.53 18.77) = 100.000% kept HA1 GLY 72 - QG LYS+ 33 18.37 +/- 0.51 0.033% * 0.1477% (0.33 0.02 0.02) = 0.000% HA THR 106 - QG LYS+ 33 28.68 +/- 7.05 0.014% * 0.1226% (0.28 0.02 0.02) = 0.000% HA LYS+ 119 - QG LYS+ 33 61.89 +/- 8.27 0.000% * 0.3223% (0.73 0.02 0.02) = 0.000% HA ARG+ 115 - QG LYS+ 33 51.80 +/- 8.26 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - QG LYS+ 33 64.47 +/- 8.39 0.000% * 0.1226% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 4.36, residual support = 116.5: HA LYS+ 33 - HD2 LYS+ 33 3.63 +/- 0.29 91.782% * 97.1373% (0.90 4.36 116.48) = 99.991% kept HA LYS+ 33 - HD2 LYS+ 34 5.76 +/- 0.17 6.089% * 0.0882% (0.18 0.02 18.77) = 0.006% HB3 SER 27 - HD2 LYS+ 33 9.14 +/- 1.18 0.703% * 0.1870% (0.38 0.02 0.02) = 0.001% HA VAL 38 - HD2 LYS+ 33 11.78 +/- 0.59 0.081% * 0.4303% (0.87 0.02 0.02) = 0.000% HA VAL 38 - HD2 LYS+ 34 9.28 +/- 0.79 0.389% * 0.0852% (0.17 0.02 0.02) = 0.000% HB3 SER 27 - HD2 LYS+ 34 8.94 +/- 0.85 0.579% * 0.0370% (0.07 0.02 0.02) = 0.000% HB3 SER 45 - HD2 LYS+ 33 13.06 +/- 0.93 0.046% * 0.3477% (0.70 0.02 0.02) = 0.000% HB THR 41 - HD2 LYS+ 33 12.48 +/- 0.92 0.069% * 0.1404% (0.28 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 33 14.76 +/- 0.96 0.026% * 0.3477% (0.70 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 33 13.12 +/- 0.65 0.042% * 0.1707% (0.34 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 33 16.54 +/- 1.19 0.014% * 0.2943% (0.59 0.02 0.02) = 0.000% HA LEU 68 - HD2 LYS+ 34 13.21 +/- 0.95 0.049% * 0.0688% (0.14 0.02 0.02) = 0.000% HA VAL 39 - HD2 LYS+ 34 12.46 +/- 0.56 0.061% * 0.0338% (0.07 0.02 0.02) = 0.000% HB3 SER 67 - HD2 LYS+ 34 14.80 +/- 0.87 0.025% * 0.0582% (0.12 0.02 0.02) = 0.000% HB THR 41 - HD2 LYS+ 34 14.24 +/- 0.75 0.030% * 0.0278% (0.06 0.02 0.02) = 0.000% HB3 SER 45 - HD2 LYS+ 34 17.27 +/- 0.64 0.009% * 0.0688% (0.14 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 33 20.34 +/- 2.41 0.004% * 0.1404% (0.28 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 33 37.81 +/- 9.71 0.001% * 0.2576% (0.52 0.02 0.02) = 0.000% QB SER 95 - HD2 LYS+ 34 24.37 +/- 2.03 0.001% * 0.0278% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 34 39.13 +/- 8.16 0.000% * 0.0510% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.913, support = 6.79, residual support = 116.4: HN LYS+ 33 - HD2 LYS+ 33 4.87 +/- 0.60 59.494% * 99.5883% (0.91 6.79 116.48) = 99.960% kept HN LYS+ 33 - HD2 LYS+ 34 5.27 +/- 0.50 40.390% * 0.0581% (0.18 0.02 18.77) = 0.040% HN GLY 72 - HD2 LYS+ 33 18.84 +/- 0.88 0.017% * 0.2135% (0.66 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 33 18.14 +/- 0.96 0.021% * 0.0817% (0.25 0.02 0.02) = 0.000% HN GLY 72 - HD2 LYS+ 34 17.38 +/- 0.99 0.030% * 0.0423% (0.13 0.02 0.02) = 0.000% HN VAL 73 - HD2 LYS+ 34 16.11 +/- 1.11 0.047% * 0.0162% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.636, support = 3.12, residual support = 5.08: HN GLU- 36 - HA LYS+ 34 4.68 +/- 0.18 19.506% * 94.0505% (0.79 3.89 6.34) = 80.125% kept HN LEU 37 - HA LYS+ 34 3.69 +/- 0.21 80.445% * 5.6565% (0.18 1.03 0.38) = 19.874% HN SER 45 - HA LYS+ 34 12.69 +/- 0.30 0.049% * 0.2930% (0.48 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 9.78, residual support = 233.5: O HN LYS+ 34 - HA LYS+ 34 2.90 +/- 0.01 99.887% * 99.6219% (0.59 9.78 233.55) = 100.000% kept HN THR 42 - HA LYS+ 34 9.11 +/- 0.44 0.110% * 0.2906% (0.85 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 34 16.42 +/- 0.49 0.003% * 0.0875% (0.25 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 9.7, residual support = 82.5: O HN LEU 35 - HA LYS+ 34 3.55 +/- 0.03 99.451% * 99.2341% (0.91 9.70 82.50) = 99.999% kept HN ASP- 30 - HA LYS+ 34 8.72 +/- 0.18 0.456% * 0.1499% (0.66 0.02 0.34) = 0.001% HN ASP- 44 - HA LYS+ 34 11.53 +/- 0.42 0.087% * 0.0409% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HA LYS+ 34 21.48 +/- 0.74 0.002% * 0.2065% (0.92 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 34 21.46 +/- 0.41 0.002% * 0.0775% (0.34 0.02 0.02) = 0.000% HN LYS+ 92 - HA LYS+ 34 23.76 +/- 0.64 0.001% * 0.1005% (0.45 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 34 54.17 +/- 7.44 0.000% * 0.1906% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 7.4, residual support = 233.6: O T HB2 LYS+ 34 - HA LYS+ 34 2.72 +/- 0.02 99.987% * 99.8713% (0.91 7.40 233.55) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 12.11 +/- 0.26 0.013% * 0.0752% (0.25 0.02 0.02) = 0.000% HG3 GLN 56 - HA LYS+ 34 25.11 +/- 0.52 0.000% * 0.0535% (0.18 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.914, support = 7.14, residual support = 233.5: O T HB3 LYS+ 34 - HA LYS+ 34 2.96 +/- 0.01 99.748% * 97.8002% (0.91 7.14 233.55) = 99.999% kept HB ILE 9 - HA LYS+ 34 10.42 +/- 0.33 0.054% * 0.2598% (0.87 0.02 0.02) = 0.000% HG3 MET 46 - HA LYS+ 34 10.73 +/- 0.43 0.046% * 0.2740% (0.91 0.02 0.02) = 0.000% HB3 MET 26 - HA LYS+ 34 10.04 +/- 0.35 0.068% * 0.1666% (0.56 0.02 0.02) = 0.000% QB MET 18 - HA LYS+ 34 11.12 +/- 0.36 0.037% * 0.1231% (0.41 0.02 0.02) = 0.000% HB ILE 79 - HA LYS+ 34 11.75 +/- 0.30 0.026% * 0.1666% (0.56 0.02 0.02) = 0.000% HB2 GLU- 19 - HA LYS+ 34 13.60 +/- 0.19 0.011% * 0.1994% (0.66 0.02 0.02) = 0.000% HG3 GLU- 60 - HA LYS+ 34 16.55 +/- 0.41 0.003% * 0.2535% (0.85 0.02 0.02) = 0.000% QG MET 102 - HA LYS+ 34 21.23 +/- 4.91 0.002% * 0.2382% (0.79 0.02 0.02) = 0.000% QB LYS+ 99 - HA LYS+ 34 19.14 +/- 3.65 0.003% * 0.1666% (0.56 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 19.05 +/- 0.36 0.001% * 0.0543% (0.18 0.02 0.02) = 0.000% T QG MET 96 - HA LYS+ 34 21.69 +/- 3.30 0.001% * 0.0685% (0.23 0.02 0.02) = 0.000% HB VAL 97 - HA LYS+ 34 23.14 +/- 4.07 0.001% * 0.0848% (0.28 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 54.57 +/- 7.73 0.000% * 0.1445% (0.48 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.845, support = 8.23, residual support = 233.4: HD3 LYS+ 34 - HA LYS+ 34 2.33 +/- 0.14 77.573% * 97.8072% (0.85 8.23 233.55) = 99.927% kept O HG2 LYS+ 34 - HA LYS+ 34 3.17 +/- 0.57 22.409% * 0.2484% (0.88 0.02 233.55) = 0.073% HB2 LEU 7 - HA LYS+ 34 10.65 +/- 0.39 0.008% * 0.1457% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 34 12.54 +/- 0.28 0.003% * 0.1632% (0.58 0.02 0.02) = 0.000% HG LEU 7 - HA LYS+ 34 12.07 +/- 0.40 0.004% * 0.0966% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LYS+ 34 14.96 +/- 0.30 0.001% * 0.2568% (0.91 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 34 14.41 +/- 0.50 0.001% * 0.1967% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 34 19.27 +/- 0.48 0.000% * 0.2527% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 34 18.97 +/- 3.95 0.001% * 0.0573% (0.20 0.02 0.02) = 0.000% QD LYS+ 92 - HA LYS+ 34 23.48 +/- 0.97 0.000% * 0.2435% (0.87 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 63.30 +/- 6.97 0.000% * 0.2150% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 67.35 +/- 7.16 0.000% * 0.2376% (0.85 0.02 0.02) = 0.000% QB LYS+ 118 - HA LYS+ 34 59.52 +/- 6.78 0.000% * 0.0794% (0.28 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 7.08, residual support = 232.3: T HD2 LYS+ 34 - HA LYS+ 34 3.27 +/- 0.46 20.733% * 98.3246% (0.92 7.12 233.55) = 99.447% kept HB2 LEU 37 - HA LYS+ 34 3.05 +/- 0.52 36.445% * 0.2612% (0.87 0.02 0.38) = 0.464% HG LEU 37 - HA LYS+ 34 3.12 +/- 0.97 42.698% * 0.0426% (0.14 0.02 0.38) = 0.089% T HD2 LYS+ 33 - HA LYS+ 34 7.31 +/- 0.14 0.109% * 0.0546% (0.18 0.02 18.77) = 0.000% QD1 LEU 71 - HA LYS+ 34 12.62 +/- 1.48 0.005% * 0.2306% (0.76 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 34 12.54 +/- 0.28 0.004% * 0.0904% (0.30 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 34 15.45 +/- 0.42 0.001% * 0.2755% (0.91 0.02 0.02) = 0.000% QB ARG+ 78 - HA LYS+ 34 15.26 +/- 0.30 0.001% * 0.2476% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HA LYS+ 34 13.11 +/- 0.41 0.003% * 0.0484% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 34 19.27 +/- 0.48 0.000% * 0.1851% (0.61 0.02 0.02) = 0.000% QB LYS+ 109 - HA LYS+ 34 35.57 +/- 6.44 0.000% * 0.2395% (0.79 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.395, support = 5.86, residual support = 233.5: O HE2 LYS+ 34 - HG2 LYS+ 34 2.95 +/- 0.55 99.784% * 98.5871% (0.39 5.86 233.55) = 100.000% kept HE2 LYS+ 34 - HG LEU 7 12.02 +/- 1.67 0.084% * 0.0774% (0.09 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG LEU 7 10.10 +/- 1.08 0.120% * 0.0533% (0.06 0.02 0.02) = 0.000% HD2 ARG+ 47 - HG2 LYS+ 34 18.16 +/- 0.94 0.003% * 0.1486% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 58 - HG2 LYS+ 34 20.26 +/- 1.15 0.001% * 0.2318% (0.27 0.02 0.02) = 0.000% HD2 ARG+ 47 - HG LEU 7 16.89 +/- 0.96 0.005% * 0.0342% (0.04 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 LYS+ 34 35.35 +/- 7.02 0.000% * 0.5738% (0.67 0.02 0.02) = 0.000% HB2 PHE 91 - HG2 LYS+ 34 22.71 +/- 0.75 0.001% * 0.1315% (0.15 0.02 0.02) = 0.000% HB2 PHE 91 - HG LEU 7 20.65 +/- 1.19 0.001% * 0.0303% (0.04 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 7 38.89 +/- 5.78 0.000% * 0.1320% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1746 (4.11, 1.63, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 8.14, residual support = 233.6: O T HA LYS+ 34 - HG2 LYS+ 34 3.17 +/- 0.57 99.712% * 99.2799% (0.86 8.14 233.55) = 100.000% kept HA1 GLY 72 - HG LEU 7 9.53 +/- 1.02 0.238% * 0.0159% (0.06 0.02 0.02) = 0.000% T HA LYS+ 34 - HG LEU 7 12.07 +/- 0.40 0.045% * 0.0561% (0.20 0.02 0.02) = 0.000% HA1 GLY 72 - HG2 LYS+ 34 18.36 +/- 0.95 0.004% * 0.0692% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 34 33.88 +/- 6.69 0.000% * 0.1211% (0.43 0.02 0.02) = 0.000% HA THR 106 - HG LEU 7 37.61 +/- 5.61 0.000% * 0.0279% (0.10 0.02 0.02) = 0.000% HA LYS+ 119 - HG2 LYS+ 34 71.72 +/- 8.11 0.000% * 0.1901% (0.67 0.02 0.02) = 0.000% HA ARG+ 115 - HG2 LYS+ 34 60.08 +/- 8.10 0.000% * 0.0384% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 74.63 +/- 8.23 0.000% * 0.1211% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG LEU 7 75.55 +/- 6.96 0.000% * 0.0437% (0.15 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 7 63.72 +/- 6.81 0.000% * 0.0088% (0.03 0.02 0.02) = 0.000% HA LYS+ 120 - HG LEU 7 78.46 +/- 7.03 0.000% * 0.0279% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.5, residual support = 233.6: O HE2 LYS+ 34 - HG3 LYS+ 34 2.87 +/- 0.66 99.994% * 98.9452% (0.60 5.50 233.55) = 100.000% kept T HD2 ARG+ 47 - HG3 LYS+ 34 18.14 +/- 0.98 0.003% * 0.1965% (0.33 0.02 0.02) = 0.000% HB2 PHE 91 - HG3 LYS+ 34 22.52 +/- 0.71 0.001% * 0.1786% (0.30 0.02 0.02) = 0.000% HB2 ASN 12 - HG3 LYS+ 34 21.33 +/- 0.61 0.001% * 0.1036% (0.17 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 LYS+ 34 20.70 +/- 0.91 0.001% * 0.0808% (0.14 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 LYS+ 34 35.06 +/- 6.53 0.000% * 0.4953% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 7.52, residual support = 233.6: O HA LYS+ 34 - HG3 LYS+ 34 2.78 +/- 0.50 99.998% * 99.4147% (0.86 7.52 233.55) = 100.000% kept HA1 GLY 72 - HG3 LYS+ 34 18.90 +/- 0.69 0.002% * 0.0750% (0.24 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 34 33.54 +/- 6.30 0.000% * 0.1313% (0.43 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 71.43 +/- 7.67 0.000% * 0.2061% (0.67 0.02 0.02) = 0.000% HA ARG+ 115 - HG3 LYS+ 34 59.80 +/- 7.64 0.000% * 0.0416% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 74.34 +/- 7.77 0.000% * 0.1313% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 5.31, residual support = 233.6: O HB2 LYS+ 34 - HG2 LYS+ 34 2.52 +/- 0.04 99.941% * 99.6935% (0.88 5.31 233.55) = 100.000% kept HB2 LYS+ 34 - HG LEU 7 9.67 +/- 0.50 0.033% * 0.0863% (0.20 0.02 0.02) = 0.000% HB2 LEU 28 - HG2 LYS+ 34 12.15 +/- 0.65 0.008% * 0.1046% (0.24 0.02 0.02) = 0.000% HB2 LEU 28 - HG LEU 7 11.08 +/- 0.62 0.015% * 0.0241% (0.06 0.02 0.02) = 0.000% HG3 GLN 56 - HG LEU 7 14.98 +/- 0.83 0.002% * 0.0171% (0.04 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 25.20 +/- 0.70 0.000% * 0.0744% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.99, 1.63, 26.01 ppm): 22 chemical-shift based assignments, quality = 0.463, support = 4.95, residual support = 233.5: O HB3 LYS+ 34 - HG2 LYS+ 34 2.62 +/- 0.28 98.041% * 94.7828% (0.46 4.95 233.55) = 99.994% kept HB2 LYS+ 33 - HG2 LYS+ 34 5.83 +/- 0.66 1.205% * 0.2734% (0.33 0.02 18.77) = 0.004% HB3 MET 26 - HG2 LYS+ 34 8.03 +/- 0.95 0.125% * 0.7141% (0.86 0.02 0.02) = 0.001% HB3 MET 26 - HG LEU 7 7.89 +/- 0.72 0.202% * 0.1643% (0.20 0.02 0.02) = 0.000% HG3 PRO 23 - HG2 LYS+ 34 7.99 +/- 1.02 0.131% * 0.1442% (0.17 0.02 0.02) = 0.000% HB ILE 9 - HG2 LYS+ 34 11.30 +/- 0.38 0.019% * 0.5004% (0.60 0.02 0.02) = 0.000% HB2 GLU- 19 - HG LEU 7 9.75 +/- 0.60 0.049% * 0.1547% (0.19 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 LYS+ 34 9.81 +/- 0.39 0.047% * 0.1442% (0.17 0.02 6.34) = 0.000% HB2 GLU- 19 - HG2 LYS+ 34 12.56 +/- 0.34 0.009% * 0.6725% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG LEU 7 9.54 +/- 0.40 0.057% * 0.0882% (0.11 0.02 0.02) = 0.000% HB ILE 9 - HG LEU 7 9.85 +/- 0.16 0.041% * 0.1151% (0.14 0.02 0.11) = 0.000% HG3 MET 46 - HG2 LYS+ 34 13.47 +/- 0.45 0.007% * 0.3266% (0.39 0.02 0.02) = 0.000% HG3 PRO 23 - HG LEU 7 10.15 +/- 0.73 0.042% * 0.0332% (0.04 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 LYS+ 34 19.21 +/- 0.48 0.001% * 0.6085% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG LEU 7 13.51 +/- 0.27 0.007% * 0.0629% (0.08 0.02 0.02) = 0.000% QG MET 102 - HG2 LYS+ 34 23.34 +/- 5.22 0.001% * 0.5833% (0.70 0.02 0.02) = 0.000% HG2 PRO 17 - HG LEU 7 15.72 +/- 0.88 0.002% * 0.1400% (0.17 0.02 0.02) = 0.000% HG3 GLU- 60 - HG LEU 7 13.99 +/- 0.98 0.006% * 0.0466% (0.06 0.02 0.02) = 0.000% HG3 MET 46 - HG LEU 7 15.19 +/- 0.54 0.003% * 0.0751% (0.09 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 LYS+ 34 17.89 +/- 0.40 0.001% * 0.2025% (0.24 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 7 14.25 +/- 0.63 0.004% * 0.0332% (0.04 0.02 0.02) = 0.000% QG MET 102 - HG LEU 7 27.30 +/- 4.10 0.000% * 0.1342% (0.16 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 4.63, residual support = 233.5: O HB3 LYS+ 34 - HG3 LYS+ 34 2.89 +/- 0.25 97.706% * 95.5138% (0.46 4.63 233.55) = 99.992% kept HB2 LYS+ 33 - HG3 LYS+ 34 5.94 +/- 0.71 1.857% * 0.2942% (0.33 0.02 18.77) = 0.006% HB3 MET 26 - HG3 LYS+ 34 8.72 +/- 0.74 0.133% * 0.7683% (0.86 0.02 0.02) = 0.001% HG3 PRO 23 - HG3 LYS+ 34 8.69 +/- 0.78 0.139% * 0.1551% (0.17 0.02 0.02) = 0.000% HB ILE 9 - HG3 LYS+ 34 11.05 +/- 0.42 0.037% * 0.5384% (0.60 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 LYS+ 34 9.62 +/- 0.67 0.096% * 0.1551% (0.17 0.02 6.34) = 0.000% HB2 GLU- 19 - HG3 LYS+ 34 12.48 +/- 0.34 0.016% * 0.7235% (0.81 0.02 0.02) = 0.000% HG3 MET 46 - HG3 LYS+ 34 13.21 +/- 0.59 0.013% * 0.3514% (0.39 0.02 0.02) = 0.000% T HG2 PRO 17 - HG3 LYS+ 34 18.97 +/- 0.46 0.001% * 0.6547% (0.74 0.02 0.02) = 0.000% QG MET 102 - HG3 LYS+ 34 22.96 +/- 5.03 0.001% * 0.6276% (0.70 0.02 0.02) = 0.000% HG3 GLU- 60 - HG3 LYS+ 34 18.13 +/- 0.45 0.002% * 0.2179% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.63, residual support = 233.6: O HB2 LYS+ 34 - HG3 LYS+ 34 2.44 +/- 0.03 100.000% *100.0000% (0.79 4.63 233.55) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 7.4, residual support = 233.6: O T HA LYS+ 34 - HB2 LYS+ 34 2.72 +/- 0.02 99.998% * 99.4048% (0.96 7.40 233.55) = 100.000% kept HA1 GLY 72 - HB2 LYS+ 34 17.41 +/- 0.56 0.001% * 0.1008% (0.36 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 33.09 +/- 5.91 0.000% * 0.1008% (0.36 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 71.13 +/- 7.33 0.000% * 0.2330% (0.84 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 59.46 +/- 7.19 0.000% * 0.0598% (0.21 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 74.04 +/- 7.44 0.000% * 0.1008% (0.36 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 7.14, residual support = 233.6: O T HA LYS+ 34 - HB3 LYS+ 34 2.96 +/- 0.01 99.994% * 99.2534% (0.91 7.14 233.55) = 100.000% kept HA1 GLY 72 - HB3 LYS+ 34 16.51 +/- 0.53 0.003% * 0.1664% (0.55 0.02 0.02) = 0.000% T HA LYS+ 34 - QG MET 96 21.69 +/- 3.30 0.001% * 0.0145% (0.05 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 34 33.61 +/- 6.33 0.000% * 0.0654% (0.21 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 24.04 +/- 4.23 0.001% * 0.0034% (0.01 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 28.72 +/- 3.91 0.000% * 0.0087% (0.03 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LYS+ 34 59.94 +/- 7.60 0.000% * 0.1103% (0.36 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 71.58 +/- 7.67 0.000% * 0.2881% (0.95 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 44.38 +/- 7.45 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 53.48 +/- 8.30 0.000% * 0.0150% (0.05 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 74.49 +/- 7.78 0.000% * 0.0654% (0.21 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 55.86 +/- 8.50 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 3.52, residual support = 116.5: O HE3 LYS+ 33 - HD2 LYS+ 33 2.69 +/- 0.30 98.847% * 96.5146% (0.88 3.52 116.48) = 99.998% kept HB2 ASP- 30 - HD2 LYS+ 34 6.61 +/- 0.91 0.759% * 0.0817% (0.13 0.02 0.34) = 0.001% HB2 ASP- 30 - HD2 LYS+ 33 8.16 +/- 1.11 0.145% * 0.4127% (0.66 0.02 0.02) = 0.001% HE3 LYS+ 33 - HD2 LYS+ 34 7.71 +/- 0.44 0.227% * 0.1085% (0.17 0.02 18.77) = 0.000% HB2 ASP- 63 - HD2 LYS+ 33 14.08 +/- 0.90 0.005% * 0.4127% (0.66 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 33 20.60 +/- 6.12 0.008% * 0.1417% (0.23 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 33 18.12 +/- 1.18 0.001% * 0.4127% (0.66 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 16.05 +/- 1.03 0.003% * 0.0817% (0.13 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 17.48 +/- 1.09 0.002% * 0.0817% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 24.26 +/- 1.03 0.000% * 0.5376% (0.87 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 24.17 +/- 0.82 0.000% * 0.3447% (0.56 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 20.67 +/- 0.98 0.001% * 0.1064% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 28.14 +/- 0.80 0.000% * 0.5570% (0.90 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 20.90 +/- 0.73 0.001% * 0.0682% (0.11 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 23.70 +/- 4.91 0.001% * 0.0280% (0.05 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 25.41 +/- 0.69 0.000% * 0.1102% (0.18 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 4.74, residual support = 233.5: O HE2 LYS+ 34 - HD2 LYS+ 34 2.96 +/- 0.12 99.624% * 98.4869% (0.85 4.74 233.55) = 100.000% kept HE2 LYS+ 34 - HD2 LYS+ 33 7.91 +/- 0.66 0.365% * 0.0822% (0.17 0.02 18.77) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 34 18.11 +/- 1.11 0.002% * 0.2910% (0.59 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 15.06 +/- 1.01 0.006% * 0.0576% (0.12 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 34 23.00 +/- 0.84 0.000% * 0.2728% (0.56 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 34 22.35 +/- 0.72 0.001% * 0.1849% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 34 35.53 +/- 7.61 0.000% * 0.4458% (0.91 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 20.87 +/- 0.98 0.001% * 0.0540% (0.11 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 34.27 +/- 8.98 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 22.01 +/- 0.91 0.001% * 0.0366% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 1.63, 28.93 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 5.46, residual support = 233.6: O HE2 LYS+ 34 - HD3 LYS+ 34 2.68 +/- 0.22 99.997% * 98.7456% (0.90 5.46 233.55) = 100.000% kept HD2 ARG+ 47 - HD3 LYS+ 34 16.68 +/- 0.99 0.002% * 0.3493% (0.87 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 34 21.66 +/- 0.72 0.000% * 0.3408% (0.85 0.02 0.02) = 0.000% HB2 ASN 12 - HD3 LYS+ 34 21.16 +/- 0.61 0.000% * 0.2822% (0.70 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 34 34.76 +/- 7.20 0.000% * 0.2822% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.916, support = 7.12, residual support = 233.5: T HA LYS+ 34 - HD2 LYS+ 34 3.27 +/- 0.46 98.995% * 99.2054% (0.92 7.12 233.55) = 99.999% kept T HA LYS+ 34 - HD2 LYS+ 33 7.31 +/- 0.14 0.998% * 0.0551% (0.18 0.02 18.77) = 0.001% HA1 GLY 72 - HD2 LYS+ 34 19.07 +/- 1.13 0.004% * 0.1045% (0.34 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 20.45 +/- 0.90 0.002% * 0.0207% (0.07 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 33.98 +/- 7.34 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 32.59 +/- 8.69 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 34 71.65 +/- 8.68 0.000% * 0.2416% (0.79 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 34 60.10 +/- 8.75 0.000% * 0.0620% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 34 74.56 +/- 8.81 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 69.60 +/- 9.98 0.000% * 0.0478% (0.16 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 58.35 +/-10.04 0.000% * 0.0123% (0.04 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 72.49 +/-10.16 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 8.23, residual support = 233.6: T HA LYS+ 34 - HD3 LYS+ 34 2.33 +/- 0.14 100.000% * 99.3959% (0.87 8.23 233.55) = 100.000% kept HA1 GLY 72 - HD3 LYS+ 34 18.58 +/- 0.46 0.000% * 0.1445% (0.52 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 33.19 +/- 6.93 0.000% * 0.0568% (0.20 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 59.39 +/- 8.25 0.000% * 0.0958% (0.34 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 70.93 +/- 8.26 0.000% * 0.2502% (0.90 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 73.84 +/- 8.38 0.000% * 0.0568% (0.20 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 8.44, residual support = 233.5: O HN LYS+ 34 - HB2 LYS+ 34 3.41 +/- 0.03 99.892% * 99.6807% (0.74 8.44 233.55) = 100.000% kept HN THR 42 - HB2 LYS+ 34 11.00 +/- 0.50 0.091% * 0.2582% (0.81 0.02 0.02) = 0.000% HN VAL 73 - HB2 LYS+ 34 14.49 +/- 0.53 0.017% * 0.0612% (0.19 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 7.14, residual support = 82.5: HN LEU 35 - HB2 LYS+ 34 3.60 +/- 0.14 99.419% * 98.9345% (0.93 7.14 82.50) = 99.999% kept HN ASP- 30 - HB2 LYS+ 34 8.63 +/- 0.28 0.535% * 0.1398% (0.47 0.02 0.34) = 0.001% HN ASP- 44 - HB2 LYS+ 34 13.32 +/- 0.41 0.039% * 0.1078% (0.36 0.02 0.02) = 0.000% HN PHE 91 - HB2 LYS+ 34 21.61 +/- 0.71 0.002% * 0.2652% (0.89 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LYS+ 34 24.04 +/- 0.71 0.001% * 0.2086% (0.70 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LYS+ 34 19.37 +/- 0.44 0.004% * 0.0568% (0.19 0.02 0.02) = 0.000% HN VAL 114 - HB2 LYS+ 34 55.33 +/- 7.10 0.000% * 0.2873% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 9.2, residual support = 233.5: HN LYS+ 34 - HG2 LYS+ 34 4.20 +/- 0.07 94.138% * 99.5901% (0.67 9.20 233.55) = 99.999% kept HN VAL 73 - HG LEU 7 7.05 +/- 0.82 5.268% * 0.0129% (0.04 0.02 0.02) = 0.001% HN THR 42 - HG2 LYS+ 34 12.20 +/- 0.44 0.162% * 0.2367% (0.74 0.02 0.02) = 0.000% HN LYS+ 34 - HG LEU 7 10.61 +/- 0.29 0.371% * 0.0498% (0.15 0.02 0.02) = 0.000% HN VAL 73 - HG2 LYS+ 34 15.34 +/- 1.02 0.043% * 0.0561% (0.17 0.02 0.02) = 0.000% HN THR 42 - HG LEU 7 17.50 +/- 0.60 0.019% * 0.0545% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.673, support = 7.51, residual support = 82.5: HN LEU 35 - HG2 LYS+ 34 5.38 +/- 0.12 85.541% * 98.4336% (0.67 7.51 82.50) = 99.967% kept HN ASP- 30 - HG2 LYS+ 34 8.29 +/- 0.66 7.356% * 0.3363% (0.86 0.02 0.34) = 0.029% HN LEU 35 - HG LEU 7 9.92 +/- 0.33 2.205% * 0.0603% (0.15 0.02 0.02) = 0.002% HN ASP- 54 - HG LEU 7 10.93 +/- 0.71 1.325% * 0.0573% (0.15 0.02 0.02) = 0.001% HN ASP- 30 - HG LEU 7 11.54 +/- 0.41 0.898% * 0.0774% (0.20 0.02 0.02) = 0.001% HN LEU 71 - HG LEU 7 9.81 +/- 0.52 2.442% * 0.0176% (0.05 0.02 0.02) = 0.001% HN LEU 71 - HG2 LYS+ 34 15.67 +/- 0.90 0.152% * 0.0764% (0.20 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 34 21.29 +/- 0.60 0.023% * 0.2491% (0.64 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 34 23.80 +/- 0.78 0.012% * 0.2866% (0.74 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 7 21.19 +/- 1.04 0.024% * 0.0659% (0.17 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 34 26.10 +/- 0.76 0.007% * 0.0679% (0.17 0.02 0.02) = 0.000% HN LYS+ 92 - HG LEU 7 23.35 +/- 1.72 0.015% * 0.0156% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 34 55.96 +/- 8.03 0.000% * 0.2081% (0.53 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 7 59.55 +/- 6.75 0.000% * 0.0479% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.813, support = 8.55, residual support = 233.5: HN LYS+ 34 - HG3 LYS+ 34 4.31 +/- 0.06 99.739% * 99.8363% (0.81 8.55 233.55) = 100.000% kept HN THR 42 - HG3 LYS+ 34 11.82 +/- 0.86 0.261% * 0.1637% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.59, residual support = 57.7: QE TYR 22 - HG3 LYS+ 34 2.88 +/- 0.50 100.000% *100.0000% (0.79 5.59 57.70) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 5.59, residual support = 57.7: T QE TYR 22 - HG2 LYS+ 34 2.66 +/- 0.58 98.066% * 99.9177% (0.79 5.59 57.70) = 99.998% kept T QE TYR 22 - HG LEU 7 5.78 +/- 0.38 1.934% * 0.0823% (0.18 0.02 40.90) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 7.12, residual support = 57.7: T QE TYR 22 - HB3 LYS+ 34 3.12 +/- 0.25 99.999% * 99.9854% (0.86 7.12 57.70) = 100.000% kept T QE TYR 22 - QG MET 96 21.84 +/- 2.79 0.001% * 0.0146% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.16, residual support = 233.6: O HN LYS+ 34 - HB3 LYS+ 34 2.17 +/- 0.03 99.991% * 99.8069% (0.89 8.16 233.55) = 100.000% kept HN THR 42 - HB3 LYS+ 34 11.08 +/- 0.49 0.006% * 0.1714% (0.62 0.02 0.02) = 0.000% HN THR 42 - QG MET 96 14.21 +/- 3.23 0.003% * 0.0089% (0.03 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 21.34 +/- 3.50 0.000% * 0.0128% (0.05 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.07, residual support = 57.7: QE TYR 22 - HB2 LYS+ 34 2.50 +/- 0.34 100.000% *100.0000% (0.96 5.07 57.70) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 5.59, residual support = 57.7: QE TYR 22 - HD2 LYS+ 34 4.63 +/- 0.24 99.149% * 99.9292% (0.82 5.59 57.70) = 99.999% kept QE TYR 22 - HD2 LYS+ 33 10.36 +/- 0.43 0.851% * 0.0708% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 8.1, residual support = 233.5: HN LYS+ 34 - HD2 LYS+ 34 3.96 +/- 0.39 92.428% * 99.8185% (0.91 8.10 233.55) = 99.996% kept HN LYS+ 34 - HD2 LYS+ 33 6.35 +/- 0.39 6.577% * 0.0488% (0.18 0.02 18.77) = 0.003% HN THR 42 - HD2 LYS+ 34 11.72 +/- 0.58 0.166% * 0.1108% (0.41 0.02 0.02) = 0.000% HN THR 42 - HD2 LYS+ 33 9.11 +/- 0.86 0.829% * 0.0219% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.66, residual support = 57.7: QE TYR 22 - HE2 LYS+ 34 4.47 +/- 0.54 100.000% *100.0000% (0.92 4.66 57.70) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.61, residual support = 233.6: HA LYS+ 34 - HE2 LYS+ 34 4.09 +/- 0.50 99.979% * 99.3678% (0.89 6.61 233.55) = 100.000% kept HA1 GLY 72 - HE2 LYS+ 34 18.40 +/- 1.58 0.019% * 0.0777% (0.23 0.02 0.02) = 0.000% HA THR 106 - HE2 LYS+ 34 34.17 +/- 6.93 0.001% * 0.1640% (0.48 0.02 0.02) = 0.000% HA LYS+ 119 - HE2 LYS+ 34 71.90 +/- 8.31 0.000% * 0.2264% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HE2 LYS+ 34 74.80 +/- 8.39 0.000% * 0.1640% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.431, support = 3.83, residual support = 30.0: QG1 VAL 39 - HB3 LEU 35 3.28 +/- 0.30 85.324% * 97.1643% (0.43 3.84 30.00) = 99.862% kept QG2 VAL 38 - HB3 LEU 35 4.61 +/- 0.35 13.141% * 0.8465% (0.72 0.02 31.50) = 0.134% QD1 LEU 7 - HB3 LEU 35 7.62 +/- 0.40 0.655% * 0.2231% (0.19 0.02 0.02) = 0.002% QG1 VAL 73 - HB3 LEU 35 9.18 +/- 0.55 0.209% * 0.5066% (0.43 0.02 0.02) = 0.001% QD1 LEU 37 - HB3 LEU 35 7.63 +/- 0.58 0.662% * 0.1381% (0.12 0.02 0.02) = 0.001% QG1 VAL 97 - HB3 LEU 35 16.47 +/- 3.18 0.010% * 0.5066% (0.43 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 35 45.25 +/- 5.03 0.000% * 0.6147% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.117, support = 0.0199, residual support = 0.0199: QB ALA 81 - HB3 LEU 35 2.47 +/- 0.21 99.855% * 8.6180% (0.12 0.02 0.02) = 99.726% kept QG2 THR 10 - HB3 LEU 35 8.41 +/- 0.20 0.069% * 9.7006% (0.13 0.02 0.02) = 0.077% QG2 THR 62 - HB3 LEU 35 9.41 +/- 0.63 0.045% * 13.9273% (0.19 0.02 0.02) = 0.072% QD2 LEU 71 - HB3 LEU 35 10.94 +/- 0.78 0.017% * 33.8771% (0.46 0.02 0.02) = 0.067% HB3 LEU 50 - HB3 LEU 35 11.03 +/- 0.53 0.015% * 33.8771% (0.46 0.02 0.02) = 0.058% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.75, residual support = 35.3: T HA LYS+ 32 - HB3 LEU 35 3.70 +/- 0.18 99.956% * 99.2303% (0.76 3.75 35.32) = 100.000% kept HA ALA 24 - HB3 LEU 35 14.35 +/- 0.27 0.030% * 0.3644% (0.52 0.02 0.02) = 0.000% HD3 PRO 17 - HB3 LEU 35 16.35 +/- 0.30 0.014% * 0.4054% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 3.54, residual support = 35.3: T HA LYS+ 32 - HB2 LEU 35 2.24 +/- 0.19 99.997% * 99.5390% (0.83 3.54 35.32) = 100.000% kept HA ALA 24 - HB2 LEU 35 13.12 +/- 0.33 0.003% * 0.2081% (0.31 0.02 0.02) = 0.000% T HD3 PRO 17 - HB2 LEU 35 17.58 +/- 0.34 0.000% * 0.2530% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 22 chemical-shift based assignments, quality = 0.441, support = 6.31, residual support = 209.4: O HB3 LEU 35 - HA LEU 35 2.70 +/- 0.07 94.571% * 93.6693% (0.44 6.31 209.38) = 99.988% kept HG2 LYS+ 20 - HA LEU 35 4.90 +/- 0.51 3.245% * 0.1144% (0.17 0.02 0.02) = 0.004% HB3 LEU 28 - HA LEU 71 6.02 +/- 0.29 0.819% * 0.3915% (0.58 0.02 2.93) = 0.004% HB2 LYS+ 20 - HA LEU 35 6.49 +/- 0.40 0.546% * 0.4426% (0.66 0.02 0.02) = 0.003% HG LEU 28 - HA LEU 71 6.99 +/- 1.17 0.525% * 0.1252% (0.19 0.02 2.93) = 0.001% QG2 THR 10 - HA LEU 35 8.81 +/- 0.25 0.079% * 0.4224% (0.63 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 35 9.01 +/- 0.68 0.082% * 0.3505% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 71 9.25 +/- 0.79 0.066% * 0.1252% (0.19 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 35 12.11 +/- 0.47 0.012% * 0.4426% (0.66 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 35 10.83 +/- 0.69 0.025% * 0.1416% (0.21 0.02 0.02) = 0.000% HB3 LEU 7 - HA LEU 71 12.34 +/- 0.28 0.010% * 0.3100% (0.46 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 35 13.15 +/- 0.26 0.007% * 0.4339% (0.65 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 14.57 +/- 0.28 0.004% * 0.3736% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 71 15.97 +/- 0.50 0.002% * 0.3838% (0.57 0.02 0.02) = 0.000% HB3 LEU 35 - HA LEU 71 15.25 +/- 0.39 0.003% * 0.2624% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LEU 71 16.72 +/- 0.46 0.002% * 0.3915% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 35 16.69 +/- 0.89 0.002% * 0.1416% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 17.59 +/- 0.65 0.001% * 0.1012% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 35 35.28 +/- 5.69 0.000% * 0.4339% (0.65 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 71 43.84 +/- 9.08 0.000% * 0.3838% (0.57 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 35 65.93 +/- 6.02 0.000% * 0.2967% (0.44 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 74.19 +/- 8.77 0.000% * 0.2624% (0.39 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1782 (1.80, 4.27, 55.46 ppm): 18 chemical-shift based assignments, quality = 0.177, support = 3.92, residual support = 132.0: O T HB2 LEU 35 - HA LEU 35 2.96 +/- 0.03 59.927% * 50.9206% (0.28 6.21 209.38) = 63.021% kept O T HG LEU 35 - HA LEU 35 3.23 +/- 0.33 38.229% * 46.8299% (0.28 5.71 209.38) = 36.974% HB3 LYS+ 66 - HA LEU 71 6.12 +/- 0.40 0.818% * 0.1203% (0.21 0.02 23.90) = 0.002% HD2 LYS+ 20 - HA LEU 35 7.02 +/- 0.58 0.386% * 0.1230% (0.21 0.02 0.02) = 0.001% HB3 MET 46 - HA LEU 35 7.71 +/- 0.10 0.191% * 0.2418% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LEU 71 7.94 +/- 0.81 0.185% * 0.1264% (0.22 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 71 8.50 +/- 0.65 0.120% * 0.0618% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 35 8.81 +/- 0.25 0.087% * 0.0845% (0.14 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 71 12.97 +/- 0.47 0.009% * 0.2139% (0.37 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 35 11.00 +/- 0.49 0.024% * 0.0698% (0.12 0.02 0.02) = 0.000% T HG LEU 35 - HA LEU 71 13.62 +/- 0.50 0.007% * 0.1450% (0.25 0.02 0.02) = 0.000% T HB2 LEU 35 - HA LEU 71 14.22 +/- 0.39 0.005% * 0.1450% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 35 16.85 +/- 0.50 0.002% * 0.2418% (0.41 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 71 16.54 +/- 0.47 0.002% * 0.2139% (0.37 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 14.57 +/- 0.28 0.004% * 0.0748% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 35 16.30 +/- 0.48 0.002% * 0.1429% (0.24 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 18.18 +/- 0.66 0.001% * 0.1088% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LEU 35 19.19 +/- 0.25 0.001% * 0.1360% (0.23 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.126, support = 4.79, residual support = 149.6: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 98.411% * 91.6672% (0.13 4.79 149.61) = 99.983% kept QB ALA 81 - HG LEU 35 3.77 +/- 0.52 1.500% * 0.9398% (0.31 0.02 0.02) = 0.016% HG3 LYS+ 20 - HG LEU 35 6.94 +/- 0.85 0.039% * 1.6199% (0.53 0.02 0.02) = 0.001% T HG3 LYS+ 32 - HG LEU 35 7.40 +/- 0.35 0.018% * 2.3687% (0.78 0.02 35.32) = 0.000% QG2 THR 11 - HG LEU 35 8.79 +/- 0.68 0.007% * 1.9137% (0.63 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 35 7.94 +/- 0.49 0.012% * 0.6606% (0.22 0.02 0.02) = 0.000% QB ALA 81 - HG2 LYS+ 32 8.03 +/- 0.36 0.011% * 0.1520% (0.05 0.02 0.02) = 0.000% QG2 THR 11 - HG2 LYS+ 32 13.07 +/- 0.61 0.001% * 0.3094% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 13.25 +/- 0.42 0.001% * 0.2619% (0.09 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 13.56 +/- 0.32 0.000% * 0.1068% (0.04 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1784 (3.61, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1785 (3.83, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1786 (3.61, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.48, residual support = 35.3: HA LYS+ 32 - QD2 LEU 35 4.84 +/- 0.28 98.724% * 99.1703% (1.00 3.48 35.32) = 99.995% kept HA ALA 24 - QD2 LEU 35 11.02 +/- 0.50 0.734% * 0.3928% (0.69 0.02 0.02) = 0.003% HD3 PRO 17 - QD2 LEU 35 11.73 +/- 0.42 0.542% * 0.4370% (0.76 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB ILE 79 - QD2 LEU 35 4.83 +/- 0.32 15.518% * 11.1396% (0.95 0.02 0.02) = 31.698% T HB ILE 9 - QD2 LEU 35 3.96 +/- 0.38 53.548% * 2.9364% (0.25 0.02 0.02) = 28.832% QB MET 18 - QD2 LEU 35 5.17 +/- 0.34 10.151% * 11.7499% (1.00 0.02 0.02) = 21.870% HB3 LYS+ 34 - QD2 LEU 35 5.17 +/- 0.79 18.184% * 4.4197% (0.38 0.02 82.50) = 14.736% HG3 MET 46 - QD2 LEU 35 6.78 +/- 0.52 2.088% * 5.2796% (0.45 0.02 0.02) = 2.021% HG3 GLN 49 - QD2 LEU 35 9.13 +/- 0.65 0.348% * 9.4295% (0.80 0.02 0.02) = 0.602% HG3 GLU- 60 - QD2 LEU 35 10.84 +/- 0.47 0.117% * 7.6180% (0.65 0.02 0.02) = 0.164% QB LYS+ 99 - QD2 LEU 35 15.77 +/- 2.39 0.019% * 11.1396% (0.95 0.02 0.02) = 0.039% QG MET 96 - QD2 LEU 35 17.11 +/- 2.46 0.011% * 11.1396% (0.95 0.02 0.02) = 0.022% HB VAL 97 - QD2 LEU 35 18.69 +/- 2.94 0.006% * 11.5429% (0.98 0.02 0.02) = 0.014% QG MET 102 - QD2 LEU 35 17.82 +/- 3.10 0.009% * 2.0623% (0.18 0.02 0.02) = 0.004% HB VAL 114 - QD2 LEU 35 45.39 +/- 5.03 0.000% * 11.5429% (0.98 0.02 0.02) = 0.000% Peak unassigned. Peak 1788 (8.06, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1789 (7.75, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.645, support = 8.56, residual support = 209.4: O HN LEU 35 - HA LEU 35 2.85 +/- 0.03 99.888% * 98.1306% (0.65 8.56 209.38) = 100.000% kept HN ASP- 30 - HA LEU 35 10.47 +/- 0.14 0.041% * 0.2025% (0.57 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 71 11.14 +/- 0.32 0.028% * 0.1791% (0.50 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.10 +/- 0.35 0.005% * 0.2028% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 35 11.17 +/- 0.30 0.028% * 0.0328% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 17.49 +/- 0.71 0.002% * 0.2376% (0.67 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 15.45 +/- 0.63 0.004% * 0.1044% (0.29 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 17.60 +/- 0.48 0.002% * 0.1180% (0.33 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 35 20.12 +/- 0.62 0.001% * 0.0910% (0.26 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 24.10 +/- 1.21 0.000% * 0.2102% (0.59 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 19.47 +/- 0.65 0.001% * 0.0290% (0.08 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 24.39 +/- 2.04 0.000% * 0.0805% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 53.53 +/- 6.24 0.000% * 0.2025% (0.57 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 62.93 +/- 9.93 0.000% * 0.1791% (0.50 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 7.41, residual support = 79.3: O HN GLU- 36 - HA LEU 35 3.62 +/- 0.02 84.738% * 99.3980% (0.47 7.41 79.28) = 99.989% kept HN LYS+ 34 - HA LEU 35 4.83 +/- 0.05 15.141% * 0.0603% (0.11 0.02 82.50) = 0.011% HN SER 45 - HA LEU 35 11.35 +/- 0.22 0.090% * 0.1332% (0.23 0.02 0.02) = 0.000% HN GLU- 36 - HA LEU 71 16.39 +/- 0.39 0.010% * 0.2373% (0.41 0.02 0.02) = 0.000% HN LYS+ 34 - HA LEU 71 14.96 +/- 0.33 0.017% * 0.0533% (0.09 0.02 0.02) = 0.000% HN SER 45 - HA LEU 71 19.81 +/- 0.56 0.003% * 0.1178% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 6.54, residual support = 31.5: HN VAL 38 - HA LEU 35 3.57 +/- 0.05 98.851% * 98.1620% (0.63 6.54 31.50) = 99.997% kept HN THR 41 - HA LEU 35 8.12 +/- 0.36 0.735% * 0.2104% (0.44 0.02 0.02) = 0.002% QE PHE 16 - HA LEU 35 9.51 +/- 1.14 0.331% * 0.2821% (0.59 0.02 0.02) = 0.001% HD22 ASN 12 - HA LEU 35 13.14 +/- 0.64 0.041% * 0.2917% (0.61 0.02 0.02) = 0.000% HN THR 14 - HA LEU 35 13.74 +/- 0.60 0.031% * 0.0502% (0.11 0.02 0.02) = 0.000% HN VAL 38 - HA LEU 71 19.61 +/- 0.32 0.004% * 0.2656% (0.56 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 71 21.82 +/- 1.25 0.002% * 0.2495% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 71 21.97 +/- 0.91 0.002% * 0.2580% (0.54 0.02 0.02) = 0.000% HN THR 41 - HA LEU 71 22.02 +/- 0.44 0.002% * 0.1861% (0.39 0.02 0.02) = 0.000% HN THR 14 - HA LEU 71 24.36 +/- 0.42 0.001% * 0.0444% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 7.01, residual support = 79.3: HN GLU- 36 - HB2 LEU 35 2.82 +/- 0.15 89.062% * 99.6931% (0.45 7.01 79.28) = 99.976% kept HN LYS+ 34 - HB2 LEU 35 4.04 +/- 0.07 10.893% * 0.1958% (0.31 0.02 82.50) = 0.024% HN SER 45 - HB2 LEU 35 10.04 +/- 0.37 0.046% * 0.1111% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 9.02, residual support = 209.4: O HN LEU 35 - HB2 LEU 35 2.11 +/- 0.07 99.963% * 99.1517% (0.94 9.02 209.38) = 100.000% kept HN ASP- 30 - HB2 LEU 35 8.45 +/- 0.16 0.024% * 0.1942% (0.83 0.02 0.02) = 0.000% HN ASP- 44 - HB2 LEU 35 9.74 +/- 0.42 0.011% * 0.0315% (0.13 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 35 17.00 +/- 0.72 0.000% * 0.2279% (0.98 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 17.06 +/- 0.44 0.000% * 0.1132% (0.48 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LEU 35 19.11 +/- 0.80 0.000% * 0.0873% (0.37 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 35 54.23 +/- 6.80 0.000% * 0.1942% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 7.35, residual support = 79.3: HN GLU- 36 - HB3 LEU 35 3.18 +/- 0.16 96.398% * 99.7613% (0.68 7.35 79.28) = 99.997% kept HN LEU 37 - HB3 LEU 35 5.55 +/- 0.18 3.461% * 0.0674% (0.17 0.02 0.02) = 0.002% HN SER 45 - HB3 LEU 35 9.53 +/- 0.29 0.141% * 0.1713% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 9.14, residual support = 209.4: O HN LEU 35 - HB3 LEU 35 3.39 +/- 0.06 99.643% * 99.1635% (0.72 9.14 209.38) = 100.000% kept HN ASP- 30 - HB3 LEU 35 10.15 +/- 0.17 0.140% * 0.1915% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - HB3 LEU 35 9.65 +/- 0.33 0.194% * 0.0310% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 35 15.54 +/- 0.71 0.011% * 0.2248% (0.75 0.02 0.02) = 0.000% HN ASP- 54 - HB3 LEU 35 16.63 +/- 0.43 0.007% * 0.1116% (0.37 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 LEU 35 17.87 +/- 0.70 0.005% * 0.0861% (0.29 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 53.43 +/- 6.32 0.000% * 0.1915% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 6.74, residual support = 77.8: HN LYS+ 34 - HG LEU 35 5.08 +/- 0.58 44.111% * 95.2610% (0.76 7.15 82.50) = 94.287% kept HN LYS+ 34 - HG2 LYS+ 32 4.84 +/- 0.32 54.576% * 4.6644% (0.12 2.17 13.84) = 5.712% HN THR 42 - HG LEU 35 10.38 +/- 0.62 0.592% * 0.0642% (0.18 0.02 0.02) = 0.001% HN THR 42 - HG2 LYS+ 32 10.07 +/- 0.75 0.721% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.10 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.617, support = 8.19, residual support = 205.4: HN LEU 35 - HG LEU 35 3.40 +/- 0.45 73.259% * 92.8685% (0.63 8.35 209.38) = 98.091% kept HN ASP- 30 - HG2 LYS+ 32 4.37 +/- 0.63 22.278% * 5.9350% (0.13 2.57 13.25) = 1.906% HN LEU 35 - HG2 LYS+ 32 5.58 +/- 0.40 4.174% * 0.0360% (0.10 0.02 35.32) = 0.002% HN ASP- 30 - HG LEU 35 9.05 +/- 0.49 0.206% * 0.2853% (0.81 0.02 0.02) = 0.001% HN ASP- 54 - HG LEU 35 15.32 +/- 0.74 0.011% * 0.2113% (0.60 0.02 0.02) = 0.000% HN LEU 71 - HG LEU 35 13.20 +/- 0.37 0.024% * 0.0648% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 35 17.45 +/- 0.95 0.005% * 0.2431% (0.69 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 12.45 +/- 0.73 0.036% * 0.0105% (0.03 0.02 0.02) = 0.000% HN LYS+ 92 - HG LEU 35 19.75 +/- 0.97 0.002% * 0.0576% (0.16 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 20.16 +/- 0.99 0.002% * 0.0393% (0.11 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 20.49 +/- 0.58 0.002% * 0.0342% (0.10 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 21.24 +/- 1.25 0.001% * 0.0093% (0.03 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 35 55.07 +/- 6.52 0.000% * 0.1765% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 55.63 +/- 9.18 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.115, support = 7.91, residual support = 149.5: HN LYS+ 32 - HG2 LYS+ 32 2.62 +/- 0.44 96.861% * 96.5110% (0.12 7.91 149.61) = 99.949% kept HN LYS+ 32 - HG LEU 35 5.44 +/- 0.45 3.044% * 1.5086% (0.71 0.02 35.32) = 0.049% HN LYS+ 20 - HG LEU 35 8.80 +/- 0.38 0.092% * 1.7047% (0.81 0.02 0.02) = 0.002% HN LYS+ 20 - HG2 LYS+ 32 15.35 +/- 0.36 0.003% * 0.2756% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1801 (6.50, 0.74, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.09, residual support = 4.18: T QE TYR 22 - QD2 LEU 35 3.31 +/- 0.56 100.000% *100.0000% (0.99 2.09 4.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.5, residual support = 31.5: HN VAL 38 - QD2 LEU 35 4.75 +/- 0.14 85.526% * 98.8691% (0.92 4.50 31.50) = 99.953% kept HN THR 41 - QD2 LEU 35 7.97 +/- 0.35 3.997% * 0.4716% (0.99 0.02 0.02) = 0.022% QE PHE 16 - QD2 LEU 35 7.25 +/- 1.01 8.355% * 0.1956% (0.41 0.02 0.02) = 0.019% HD22 ASN 12 - QD2 LEU 35 10.05 +/- 1.10 1.229% * 0.2133% (0.45 0.02 0.02) = 0.003% HN THR 14 - QD2 LEU 35 10.33 +/- 0.70 0.893% * 0.2503% (0.53 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.165, support = 4.42, residual support = 47.1: HN GLU- 36 - QD2 LEU 35 4.55 +/- 0.08 71.921% * 36.3754% (0.28 7.44 79.28) = 59.422% kept HN LYS+ 34 - QD2 LEU 35 5.42 +/- 0.58 28.079% * 63.6246% (0.49 7.43 82.50) = 40.578% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 9.04, residual support = 209.4: HN LEU 35 - QD2 LEU 35 3.81 +/- 0.43 99.038% * 99.1795% (1.00 9.04 209.38) = 99.999% kept HN ASP- 30 - QD2 LEU 35 9.43 +/- 0.45 0.458% * 0.1334% (0.61 0.02 0.02) = 0.001% HN ASP- 44 - QD2 LEU 35 10.41 +/- 0.30 0.297% * 0.0612% (0.28 0.02 0.02) = 0.000% HN PHE 91 - QD2 LEU 35 13.71 +/- 0.98 0.070% * 0.2156% (0.98 0.02 0.02) = 0.000% HN ASP- 54 - QD2 LEU 35 12.49 +/- 0.61 0.111% * 0.0612% (0.28 0.02 0.02) = 0.000% HN LYS+ 92 - QD2 LEU 35 16.01 +/- 0.89 0.025% * 0.1334% (0.61 0.02 0.02) = 0.000% HN VAL 114 - QD2 LEU 35 45.09 +/- 4.93 0.000% * 0.2156% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.47, residual support = 30.0: HN VAL 39 - QD2 LEU 35 5.09 +/- 0.15 93.472% * 98.3135% (0.98 4.47 30.00) = 99.984% kept HN ASP- 83 - QD2 LEU 35 8.50 +/- 0.60 4.574% * 0.1529% (0.34 0.02 0.02) = 0.008% HN LEU 28 - QD2 LEU 35 10.43 +/- 0.39 1.358% * 0.4241% (0.95 0.02 0.02) = 0.006% HN GLN 56 - QD2 LEU 35 12.97 +/- 0.69 0.363% * 0.3745% (0.84 0.02 0.02) = 0.001% HN MET 102 - QD2 LEU 35 19.87 +/- 2.77 0.038% * 0.2900% (0.65 0.02 0.02) = 0.000% HN GLU- 3 - QD2 LEU 35 15.60 +/- 0.49 0.119% * 0.0785% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - QD2 LEU 35 19.01 +/- 2.54 0.050% * 0.1529% (0.34 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 35 21.13 +/- 2.89 0.025% * 0.0607% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - QD2 LEU 35 39.87 +/- 4.89 0.001% * 0.1529% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.53, residual support = 43.0: QG2 VAL 43 - HB2 GLU- 36 2.73 +/- 0.64 77.219% * 99.4460% (0.84 5.53 43.06) = 99.918% kept QG2 THR 41 - HB2 GLU- 36 4.80 +/- 1.15 14.714% * 0.3686% (0.86 0.02 3.88) = 0.071% QG1 VAL 43 - HB2 GLU- 36 4.22 +/- 0.87 7.787% * 0.1083% (0.25 0.02 43.06) = 0.011% QG1 VAL 38 - HB2 GLU- 36 7.41 +/- 0.16 0.280% * 0.0771% (0.18 0.02 24.44) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 4.3, residual support = 25.7: HA THR 42 - HG2 GLU- 36 4.16 +/- 0.35 99.971% * 99.0525% (0.90 4.30 25.75) = 100.000% kept HA PRO 17 - HG2 GLU- 36 18.23 +/- 0.69 0.017% * 0.1245% (0.24 0.02 0.02) = 0.000% HA ASP- 15 - HG2 GLU- 36 20.00 +/- 1.14 0.009% * 0.1873% (0.37 0.02 0.02) = 0.000% HA ASP- 105 - HG2 GLU- 36 27.44 +/- 5.61 0.003% * 0.0874% (0.17 0.02 0.02) = 0.000% HA ASP- 112 - HG2 GLU- 36 47.17 +/- 7.68 0.000% * 0.0874% (0.17 0.02 0.02) = 0.000% HA TRP 117 - HG2 GLU- 36 62.28 +/- 7.88 0.000% * 0.4608% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 3.96, residual support = 25.7: HA THR 42 - HG3 GLU- 36 2.98 +/- 0.48 99.996% * 99.1271% (0.98 3.96 25.75) = 100.000% kept HA PRO 17 - HG3 GLU- 36 18.62 +/- 0.45 0.003% * 0.2061% (0.40 0.02 0.02) = 0.000% HA ASP- 15 - HG3 GLU- 36 19.96 +/- 1.08 0.002% * 0.2838% (0.55 0.02 0.02) = 0.000% HA TRP 117 - HG3 GLU- 36 61.37 +/- 7.73 0.000% * 0.3830% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.35, residual support = 25.7: HA THR 42 - HB2 GLU- 36 3.03 +/- 1.24 99.978% * 98.7890% (0.84 3.35 25.75) = 100.000% kept HA PRO 17 - HB2 GLU- 36 17.85 +/- 0.50 0.013% * 0.1591% (0.23 0.02 0.02) = 0.000% HA ASP- 15 - HB2 GLU- 36 19.00 +/- 1.18 0.007% * 0.2395% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 GLU- 36 26.85 +/- 4.90 0.002% * 0.1117% (0.16 0.02 0.02) = 0.000% HA ASP- 112 - HB2 GLU- 36 46.57 +/- 7.20 0.000% * 0.1117% (0.16 0.02 0.02) = 0.000% HA TRP 117 - HB2 GLU- 36 61.63 +/- 7.61 0.000% * 0.5890% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.371, support = 0.0179, residual support = 53.7: HB2 LEU 37 - HA GLU- 36 5.65 +/- 0.05 90.234% * 7.9156% (0.41 0.02 59.96) = 89.590% kept HD2 LYS+ 34 - HA GLU- 36 9.58 +/- 0.30 3.886% * 10.6849% (0.56 0.02 6.34) = 5.208% HB2 LEU 61 - HA GLU- 36 11.13 +/- 0.57 1.642% * 7.3559% (0.39 0.02 0.02) = 1.515% QD1 LEU 71 - HA GLU- 36 13.60 +/- 1.53 0.600% * 13.8576% (0.73 0.02 0.02) = 1.043% QG2 THR 10 - HA GLU- 36 10.97 +/- 0.30 1.708% * 4.2284% (0.22 0.02 0.02) = 0.906% HD2 LYS+ 20 - HA GLU- 36 11.61 +/- 0.58 1.258% * 4.7692% (0.25 0.02 0.02) = 0.753% QB ARG+ 78 - HA GLU- 36 14.18 +/- 0.41 0.367% * 13.4930% (0.71 0.02 0.02) = 0.622% HB3 LEU 71 - HA GLU- 36 16.10 +/- 0.35 0.170% * 11.1954% (0.59 0.02 0.02) = 0.239% HB3 LYS+ 58 - HA GLU- 36 17.96 +/- 0.59 0.089% * 8.4801% (0.44 0.02 0.02) = 0.095% HB3 LYS+ 66 - HA GLU- 36 20.54 +/- 0.37 0.040% * 4.3153% (0.23 0.02 0.02) = 0.021% QB LYS+ 109 - HA GLU- 36 33.19 +/- 5.49 0.005% * 13.7045% (0.72 0.02 0.02) = 0.008% Distance limit 4.78 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 1811 (0.95, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.356, support = 4.83, residual support = 43.0: QG2 VAL 43 - HA GLU- 36 3.75 +/- 0.35 61.449% * 98.2671% (0.36 4.83 43.06) = 99.918% kept QG2 THR 41 - HA GLU- 36 4.33 +/- 0.87 36.674% * 0.1290% (0.11 0.02 3.88) = 0.078% QD1 LEU 37 - HA GLU- 36 6.67 +/- 0.16 1.870% * 0.1290% (0.11 0.02 59.96) = 0.004% HG LEU 57 - HA GLU- 36 17.63 +/- 0.62 0.006% * 0.7497% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 36 22.47 +/- 0.43 0.001% * 0.7252% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 3.47, residual support = 35.7: QD2 LEU 37 - HA GLU- 36 5.40 +/- 0.64 33.648% * 71.1224% (0.36 5.81 59.96) = 59.599% kept QG2 VAL 38 - HA GLU- 36 4.75 +/- 0.29 59.675% * 27.1704% (0.41 1.91 24.44) = 40.379% QD1 ILE 9 - HA GLU- 36 7.39 +/- 0.62 4.468% * 0.0995% (0.14 0.02 0.02) = 0.011% QD1 LEU 7 - HA GLU- 36 10.82 +/- 0.41 0.404% * 0.4851% (0.71 0.02 0.02) = 0.005% QG1 VAL 84 - HA GLU- 36 9.04 +/- 0.73 1.320% * 0.0776% (0.11 0.02 0.02) = 0.003% QD1 LEU 68 - HA GLU- 36 11.01 +/- 0.21 0.358% * 0.2066% (0.30 0.02 0.02) = 0.002% QD1 LEU 50 - HA GLU- 36 13.14 +/- 0.59 0.128% * 0.4025% (0.59 0.02 0.02) = 0.001% QG1 VAL 114 - HA GLU- 36 43.50 +/- 5.04 0.000% * 0.4360% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 11 structures by 0.26 A, kept and volume modified. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.378, support = 0.0112, residual support = 0.0112: QG1 VAL 82 - HA GLU- 36 8.01 +/- 0.34 55.984% * 16.7661% (0.68 0.02 0.02) = 55.950% kept QD1 ILE 79 - HA GLU- 36 8.59 +/- 0.65 37.878% * 16.7661% (0.68 0.02 0.02) = 37.854% QG2 VAL 73 - HA GLU- 36 12.66 +/- 0.45 3.689% * 17.1810% (0.69 0.02 0.02) = 3.778% QD1 LEU 57 - HA GLU- 36 14.68 +/- 0.71 1.585% * 16.7661% (0.68 0.02 0.02) = 1.584% QG1 VAL 4 - HA GLU- 36 17.64 +/- 0.42 0.501% * 15.7547% (0.63 0.02 0.02) = 0.471% QG2 VAL 4 - HA GLU- 36 18.59 +/- 0.33 0.363% * 16.7661% (0.68 0.02 0.02) = 0.363% Distance limit 5.50 A violated in 20 structures by 2.51 A, eliminated. Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.6, residual support = 43.1: QG2 VAL 43 - HB3 GLU- 36 2.10 +/- 0.19 98.561% * 99.6007% (0.89 6.60 43.06) = 99.997% kept QG2 THR 41 - HB3 GLU- 36 4.60 +/- 0.66 1.438% * 0.1992% (0.59 0.02 3.88) = 0.003% HG LEU 57 - HB3 GLU- 36 17.66 +/- 0.55 0.000% * 0.1050% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 GLU- 36 22.66 +/- 0.69 0.000% * 0.0951% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 0.0196, residual support = 58.9: HA LEU 37 - HB3 GLU- 36 5.41 +/- 0.19 97.869% * 13.0800% (0.69 0.02 59.96) = 98.220% kept HA THR 85 - HB3 GLU- 36 12.47 +/- 0.58 0.684% * 14.2959% (0.76 0.02 0.02) = 0.750% HA VAL 84 - HB3 GLU- 36 11.79 +/- 0.40 0.945% * 8.3309% (0.44 0.02 0.02) = 0.604% HB THR 14 - HB3 GLU- 36 14.65 +/- 0.63 0.262% * 11.7566% (0.62 0.02 0.02) = 0.236% HA GLU- 98 - HB3 GLU- 36 17.25 +/- 3.21 0.150% * 9.6899% (0.51 0.02 0.02) = 0.112% HA GLU- 89 - HB3 GLU- 36 19.44 +/- 0.60 0.047% * 13.0800% (0.69 0.02 0.02) = 0.047% HA1 GLY 76 - HB3 GLU- 36 20.60 +/- 0.63 0.034% * 9.6899% (0.51 0.02 0.02) = 0.025% HA THR 2 - HB3 GLU- 36 25.82 +/- 0.63 0.009% * 9.0047% (0.48 0.02 0.02) = 0.006% HA LYS+ 118 - HB3 GLU- 36 63.97 +/- 7.51 0.000% * 11.0720% (0.59 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 19 structures by 0.44 A, eliminated. Peak unassigned. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.202, support = 5.71, residual support = 60.0: T HA LEU 37 - HB2 GLU- 36 4.84 +/- 0.35 98.329% * 91.9457% (0.20 5.71 59.96) = 99.989% kept HA THR 85 - HB2 GLU- 36 12.92 +/- 1.05 0.287% * 1.3357% (0.84 0.02 0.02) = 0.004% HB THR 85 - HB2 GLU- 36 10.61 +/- 1.13 0.992% * 0.3608% (0.23 0.02 0.02) = 0.004% HA LYS+ 99 - HB2 GLU- 36 16.27 +/- 3.33 0.190% * 0.8192% (0.51 0.02 0.02) = 0.002% HB THR 14 - HB2 GLU- 36 14.94 +/- 0.78 0.125% * 0.2534% (0.16 0.02 0.02) = 0.000% HA1 GLY 76 - HB2 GLU- 36 20.84 +/- 0.61 0.018% * 1.4438% (0.90 0.02 0.02) = 0.000% HA LYS+ 92 - HB2 GLU- 36 19.37 +/- 1.30 0.029% * 0.8192% (0.51 0.02 0.02) = 0.000% HA THR 2 - HB2 GLU- 36 25.83 +/- 0.90 0.005% * 1.4342% (0.90 0.02 0.02) = 0.000% T HA GLU- 89 - HB2 GLU- 36 19.92 +/- 0.92 0.021% * 0.3222% (0.20 0.02 0.02) = 0.000% HB THR 2 - HB2 GLU- 36 27.15 +/- 1.11 0.004% * 0.8192% (0.51 0.02 0.02) = 0.000% HA ALA 116 - HB2 GLU- 36 58.36 +/- 7.50 0.000% * 0.2233% (0.14 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 GLU- 36 63.87 +/- 7.60 0.000% * 0.2233% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1817 (1.75, 2.76, 37.66 ppm): 11 chemical-shift based assignments, quality = 0.748, support = 5.12, residual support = 60.0: HB2 LEU 37 - HG2 GLU- 36 3.37 +/- 0.41 97.766% * 96.7832% (0.75 5.12 59.96) = 99.990% kept HD2 LYS+ 34 - HG2 GLU- 36 7.04 +/- 0.51 1.922% * 0.4567% (0.90 0.02 6.34) = 0.009% QD1 LEU 71 - HG2 GLU- 36 12.98 +/- 1.78 0.060% * 0.4850% (0.96 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 GLU- 36 11.73 +/- 0.73 0.085% * 0.1688% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 GLU- 36 11.69 +/- 0.83 0.094% * 0.0979% (0.19 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 GLU- 36 15.89 +/- 0.87 0.013% * 0.4680% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HG2 GLU- 36 13.17 +/- 0.58 0.039% * 0.1552% (0.31 0.02 0.02) = 0.000% T QB ARG+ 78 - HG2 GLU- 36 16.14 +/- 0.77 0.012% * 0.4937% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 GLU- 36 19.21 +/- 0.78 0.004% * 0.3145% (0.62 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG2 GLU- 36 19.19 +/- 0.67 0.004% * 0.0866% (0.17 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 GLU- 36 34.06 +/- 6.61 0.000% * 0.4904% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 4.13, residual support = 59.9: HB2 LEU 37 - HG3 GLU- 36 3.88 +/- 0.39 90.970% * 96.9241% (0.90 4.13 59.96) = 99.985% kept HD2 LYS+ 33 - HG3 GLU- 36 6.22 +/- 0.91 7.730% * 0.0891% (0.17 0.02 2.75) = 0.008% HD2 LYS+ 34 - HG3 GLU- 36 8.28 +/- 0.90 1.080% * 0.5074% (0.98 0.02 6.34) = 0.006% QD1 LEU 71 - HG3 GLU- 36 14.17 +/- 1.67 0.051% * 0.4412% (0.85 0.02 0.02) = 0.000% QG2 THR 10 - HG3 GLU- 36 13.68 +/- 0.28 0.052% * 0.1654% (0.32 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 36 12.73 +/- 0.55 0.084% * 0.1006% (0.19 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 GLU- 36 16.90 +/- 0.45 0.014% * 0.4695% (0.90 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 GLU- 36 17.27 +/- 0.60 0.013% * 0.5086% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 GLU- 36 20.28 +/- 0.60 0.005% * 0.3380% (0.65 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 GLU- 36 33.41 +/- 6.38 0.001% * 0.4561% (0.88 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1819 (0.99, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.553, support = 6.02, residual support = 42.9: QG2 VAL 43 - HG3 GLU- 36 4.15 +/- 0.22 60.721% * 98.4919% (0.55 6.03 43.06) = 99.723% kept QG1 VAL 43 - HG3 GLU- 36 5.10 +/- 0.88 23.388% * 0.3732% (0.63 0.02 43.06) = 0.146% QG2 THR 41 - HG3 GLU- 36 5.49 +/- 0.51 12.780% * 0.5457% (0.93 0.02 3.88) = 0.116% QG1 VAL 38 - HG3 GLU- 36 6.93 +/- 0.23 2.960% * 0.3035% (0.52 0.02 24.44) = 0.015% QG2 THR 62 - HG3 GLU- 36 11.56 +/- 0.66 0.144% * 0.0890% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 36 24.38 +/- 5.04 0.007% * 0.1968% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1820 (0.98, 2.76, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.45, residual support = 43.0: QG2 VAL 43 - HG2 GLU- 36 3.65 +/- 0.37 75.495% * 99.3075% (0.75 7.46 43.06) = 99.941% kept QG1 VAL 43 - HG2 GLU- 36 4.88 +/- 0.78 18.726% * 0.1562% (0.44 0.02 43.06) = 0.039% QG2 THR 41 - HG2 GLU- 36 6.27 +/- 0.41 3.562% * 0.3485% (0.98 0.02 3.88) = 0.017% QG1 VAL 38 - HG2 GLU- 36 6.65 +/- 0.24 2.214% * 0.1189% (0.33 0.02 24.44) = 0.004% QG2 THR 106 - HG2 GLU- 36 24.98 +/- 5.20 0.003% * 0.0690% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 9.52, residual support = 24.4: HN VAL 38 - HA GLU- 36 3.67 +/- 0.09 58.693% * 99.3143% (0.47 9.54 24.44) = 99.791% kept HN THR 41 - HA GLU- 36 3.95 +/- 0.39 41.116% * 0.2970% (0.68 0.02 3.88) = 0.209% HN THR 14 - HA GLU- 36 13.53 +/- 0.83 0.025% * 0.2687% (0.61 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 36 10.97 +/- 1.28 0.098% * 0.0563% (0.13 0.02 0.02) = 0.000% HD22 ASN 12 - HA GLU- 36 11.45 +/- 0.68 0.068% * 0.0637% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 6.67, residual support = 132.0: O HN GLU- 36 - HA GLU- 36 2.76 +/- 0.02 83.432% * 99.7749% (0.59 6.67 132.05) = 99.988% kept O HN LEU 37 - HA GLU- 36 3.63 +/- 0.01 16.237% * 0.0576% (0.11 0.02 59.96) = 0.011% HN SER 45 - HA GLU- 36 6.95 +/- 0.18 0.332% * 0.1674% (0.33 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 2.6, residual support = 4.3: HN GLY 40 - HA GLU- 36 3.89 +/- 0.27 99.983% * 98.6838% (0.61 2.60 4.30) = 100.000% kept HN VAL 97 - HA GLU- 36 17.69 +/- 2.54 0.017% * 0.4074% (0.33 0.02 0.02) = 0.000% HN LYS+ 118 - HA GLU- 36 63.21 +/- 6.84 0.000% * 0.9087% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.182, support = 6.09, residual support = 79.1: HN LEU 35 - HA GLU- 36 5.09 +/- 0.10 85.947% * 96.6555% (0.18 6.10 79.28) = 99.787% kept HN ASP- 44 - HA GLU- 36 6.92 +/- 0.25 13.871% * 1.2711% (0.73 0.02 0.02) = 0.212% HN LYS+ 92 - HA GLU- 36 17.53 +/- 0.65 0.053% * 1.0617% (0.61 0.02 0.02) = 0.001% HN PHE 91 - HA GLU- 36 15.29 +/- 0.83 0.126% * 0.2516% (0.14 0.02 0.02) = 0.000% HN LYS+ 109 - HA GLU- 36 35.97 +/- 6.07 0.002% * 0.2830% (0.16 0.02 0.02) = 0.000% HN VAL 114 - HA GLU- 36 51.42 +/- 6.30 0.000% * 0.4771% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 8.46, residual support = 23.2: HN VAL 39 - HA GLU- 36 2.78 +/- 0.06 99.990% * 99.0664% (0.50 8.46 23.21) = 100.000% kept HN LEU 28 - HA GLU- 36 13.95 +/- 0.27 0.006% * 0.2067% (0.44 0.02 0.02) = 0.000% HN MET 102 - HA GLU- 36 19.74 +/- 3.53 0.002% * 0.3289% (0.71 0.02 0.02) = 0.000% HN SER 103 - HA GLU- 36 21.68 +/- 3.58 0.001% * 0.1401% (0.30 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 36 20.23 +/- 0.65 0.001% * 0.1528% (0.33 0.02 0.02) = 0.000% HN ASP- 55 - HA GLU- 36 20.15 +/- 0.66 0.001% * 0.1052% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.527, support = 6.02, residual support = 17.0: HN VAL 38 - HB2 GLU- 36 5.04 +/- 0.13 42.246% * 75.5807% (0.76 8.64 24.44) = 69.708% kept HN THR 41 - HB2 GLU- 36 4.74 +/- 1.04 57.459% * 24.1477% (0.90 2.31 3.88) = 30.291% QE PHE 16 - HB2 GLU- 36 13.07 +/- 1.29 0.144% * 0.0647% (0.28 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 GLU- 36 13.24 +/- 0.96 0.110% * 0.0714% (0.31 0.02 0.02) = 0.000% HN THR 14 - HB2 GLU- 36 15.76 +/- 0.98 0.041% * 0.1355% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 5.79, residual support = 132.0: O HN GLU- 36 - HB2 GLU- 36 2.86 +/- 0.75 72.116% * 99.6635% (0.86 5.79 132.05) = 99.957% kept HN LEU 37 - HB2 GLU- 36 3.47 +/- 0.30 25.977% * 0.1011% (0.25 0.02 59.96) = 0.037% HN SER 45 - HB2 GLU- 36 6.31 +/- 0.74 1.907% * 0.2353% (0.59 0.02 0.02) = 0.006% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.58, support = 0.0135, residual support = 0.0135: HN ASP- 44 - HB2 GLU- 36 5.46 +/- 0.61 47.738% * 29.2921% (0.86 0.02 0.02) = 67.750% kept HN LEU 35 - HB2 GLU- 36 5.29 +/- 0.88 52.190% * 12.7303% (0.37 0.02 79.28) = 32.190% HN LYS+ 92 - HB2 GLU- 36 18.39 +/- 0.88 0.024% * 29.8838% (0.87 0.02 0.02) = 0.035% HN PHE 91 - HB2 GLU- 36 16.63 +/- 1.04 0.047% * 10.5626% (0.31 0.02 0.02) = 0.024% HN VAL 114 - HB2 GLU- 36 51.70 +/- 7.10 0.000% * 17.5312% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.26 A, eliminated. Peak unassigned. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 6.03, residual support = 23.2: HN VAL 39 - HB2 GLU- 36 4.79 +/- 0.30 97.476% * 96.3307% (0.55 6.03 23.21) = 99.988% kept HN ASP- 83 - HB2 GLU- 36 9.37 +/- 0.85 1.821% * 0.5083% (0.87 0.02 0.02) = 0.010% HN LEU 28 - HB2 GLU- 36 12.99 +/- 1.09 0.350% * 0.3618% (0.62 0.02 0.02) = 0.001% HN ASN 88 - HB2 GLU- 36 15.02 +/- 1.10 0.105% * 0.3618% (0.62 0.02 0.02) = 0.000% HN THR 11 - HB2 GLU- 36 14.11 +/- 0.48 0.157% * 0.1977% (0.34 0.02 0.02) = 0.000% HN GLU- 101 - HB2 GLU- 36 18.50 +/- 3.31 0.059% * 0.5083% (0.87 0.02 0.02) = 0.000% HN GLN 56 - HB2 GLU- 36 21.56 +/- 0.71 0.013% * 0.4399% (0.76 0.02 0.02) = 0.000% HN ASP- 105 - HB2 GLU- 36 26.03 +/- 5.29 0.013% * 0.3618% (0.62 0.02 0.02) = 0.000% HN GLU- 3 - HB2 GLU- 36 23.75 +/- 0.91 0.008% * 0.4217% (0.73 0.02 0.02) = 0.000% HN ASP- 112 - HB2 GLU- 36 45.66 +/- 7.04 0.000% * 0.5083% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.37, support = 5.04, residual support = 15.4: HN VAL 38 - HB3 GLU- 36 5.32 +/- 0.06 37.815% * 73.3961% (0.59 7.98 24.44) = 63.140% kept HN THR 41 - HB3 GLU- 36 4.90 +/- 0.58 61.700% * 26.2602% (0.84 2.00 3.88) = 36.860% HN THR 14 - HB3 GLU- 36 15.42 +/- 0.81 0.067% * 0.2376% (0.76 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 GLU- 36 12.67 +/- 0.65 0.214% * 0.0563% (0.18 0.02 0.02) = 0.000% QE PHE 16 - HB3 GLU- 36 13.00 +/- 1.30 0.204% * 0.0498% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.903, support = 6.31, residual support = 132.0: O HN GLU- 36 - HB3 GLU- 36 2.82 +/- 0.43 84.708% * 99.5716% (0.90 6.31 132.05) = 99.970% kept HN LEU 37 - HB3 GLU- 36 3.91 +/- 0.10 13.660% * 0.1540% (0.44 0.02 59.96) = 0.025% HN SER 45 - HB3 GLU- 36 5.79 +/- 0.23 1.632% * 0.2744% (0.79 0.02 0.02) = 0.005% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.756, support = 6.03, residual support = 23.2: HN VAL 39 - HB3 GLU- 36 4.95 +/- 0.16 96.217% * 97.6135% (0.76 6.04 23.21) = 99.988% kept HN ASP- 83 - HB3 GLU- 36 8.94 +/- 0.40 2.895% * 0.3101% (0.73 0.02 0.02) = 0.010% HN LEU 28 - HB3 GLU- 36 12.77 +/- 0.60 0.358% * 0.3473% (0.81 0.02 0.02) = 0.001% HN ASN 88 - HB3 GLU- 36 14.54 +/- 0.59 0.156% * 0.1736% (0.41 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLU- 36 18.60 +/- 3.77 0.066% * 0.3101% (0.73 0.02 0.02) = 0.000% HN THR 11 - HB3 GLU- 36 13.75 +/- 0.42 0.217% * 0.0766% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HB3 GLU- 36 20.99 +/- 0.71 0.017% * 0.3796% (0.89 0.02 0.02) = 0.000% HN MET 102 - HB3 GLU- 36 20.08 +/- 4.05 0.046% * 0.0862% (0.20 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 36 26.11 +/- 5.48 0.019% * 0.1736% (0.41 0.02 0.02) = 0.000% HN GLU- 3 - HB3 GLU- 36 23.75 +/- 0.65 0.008% * 0.2192% (0.51 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLU- 36 45.75 +/- 7.06 0.000% * 0.3101% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.137, support = 3.58, residual support = 30.3: HN LEU 37 - HG2 GLU- 36 1.95 +/- 0.21 77.479% * 22.8218% (0.27 7.09 59.96) = 50.492% kept HN GLU- 36 - HG2 GLU- 36 2.70 +/- 0.62 22.508% * 77.0285% (0.93 7.03 132.05) = 49.508% HN SER 45 - HG2 GLU- 36 8.19 +/- 0.17 0.013% * 0.1498% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.272, support = 6.58, residual support = 59.9: HN LEU 37 - HG3 GLU- 36 2.53 +/- 0.44 91.292% * 98.2913% (0.27 6.59 59.96) = 99.903% kept HN GLU- 36 - HG3 GLU- 36 3.79 +/- 0.40 8.441% * 1.0148% (0.93 0.02 132.05) = 0.095% HN SER 45 - HG3 GLU- 36 7.43 +/- 0.47 0.267% * 0.6940% (0.63 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1835 (7.80, 4.17, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.805, support = 8.48, residual support = 222.7: O HN LEU 37 - HA LEU 37 2.74 +/- 0.01 98.062% * 99.2300% (0.81 8.48 222.70) = 99.998% kept HN GLU- 36 - HA LEU 37 5.29 +/- 0.06 1.890% * 0.0748% (0.26 0.02 59.96) = 0.001% HN SER 45 - HA LEU 37 9.86 +/- 0.24 0.046% * 0.1568% (0.54 0.02 0.02) = 0.000% HN SER 45 - HA GLU- 89 16.67 +/- 0.74 0.002% * 0.1813% (0.62 0.02 0.02) = 0.000% HN LEU 37 - HA GLU- 89 21.92 +/- 0.55 0.000% * 0.2705% (0.93 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 89 20.63 +/- 0.54 0.001% * 0.0865% (0.30 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1836 (7.34, 4.17, 57.08 ppm): 10 chemical-shift based assignments, quality = 0.817, support = 9.05, residual support = 102.8: O HN VAL 38 - HA LEU 37 3.50 +/- 0.02 86.673% * 98.5745% (0.82 9.05 102.78) = 99.968% kept HN THR 41 - HA LEU 37 5.05 +/- 0.58 12.316% * 0.2102% (0.79 0.02 0.02) = 0.030% HD22 ASN 12 - HA GLU- 89 7.91 +/- 0.63 0.751% * 0.1455% (0.55 0.02 2.25) = 0.001% HN THR 14 - HA GLU- 89 10.21 +/- 0.96 0.164% * 0.1056% (0.40 0.02 0.02) = 0.000% QE PHE 16 - HA LEU 37 12.45 +/- 1.15 0.049% * 0.1169% (0.44 0.02 0.02) = 0.000% QE PHE 16 - HA GLU- 89 14.45 +/- 1.34 0.020% * 0.1352% (0.51 0.02 0.02) = 0.000% HN THR 41 - HA GLU- 89 17.38 +/- 0.57 0.006% * 0.2431% (0.91 0.02 0.02) = 0.000% HD22 ASN 12 - HA LEU 37 15.56 +/- 0.62 0.011% * 0.1258% (0.47 0.02 0.02) = 0.000% HN THR 14 - HA LEU 37 16.82 +/- 0.88 0.008% * 0.0913% (0.34 0.02 0.02) = 0.000% HN VAL 38 - HA GLU- 89 20.70 +/- 0.61 0.002% * 0.2519% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 9.41, residual support = 102.8: HN VAL 38 - HB2 LEU 37 3.67 +/- 0.36 97.715% * 99.4581% (0.80 9.41 102.78) = 99.996% kept HN THR 41 - HB2 LEU 37 7.29 +/- 0.56 2.205% * 0.1708% (0.65 0.02 0.02) = 0.004% QE PHE 16 - HB2 LEU 37 13.04 +/- 1.02 0.061% * 0.1549% (0.59 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 37 16.84 +/- 0.72 0.012% * 0.1630% (0.62 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 37 17.97 +/- 0.92 0.008% * 0.0532% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 9.01, residual support = 222.7: O HN LEU 37 - HB2 LEU 37 2.13 +/- 0.08 99.074% * 99.5793% (0.73 9.01 222.70) = 99.998% kept HN GLU- 36 - HB2 LEU 37 4.67 +/- 0.15 0.921% * 0.1791% (0.59 0.02 59.96) = 0.002% HN SER 45 - HB2 LEU 37 11.17 +/- 0.20 0.005% * 0.2417% (0.79 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 8.4, residual support = 102.8: HN VAL 38 - HB3 LEU 37 4.18 +/- 0.31 95.754% * 99.2248% (0.79 8.40 102.78) = 99.990% kept HN THR 41 - HB3 LEU 37 7.36 +/- 0.55 3.954% * 0.2279% (0.77 0.02 0.02) = 0.009% QE PHE 16 - HB3 LEU 37 13.04 +/- 1.00 0.125% * 0.1267% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LEU 37 17.43 +/- 0.67 0.020% * 0.1364% (0.46 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LEU 57 14.21 +/- 1.13 0.071% * 0.0306% (0.10 0.02 0.02) = 0.000% HN THR 14 - HB3 LEU 37 18.28 +/- 0.93 0.015% * 0.0990% (0.33 0.02 0.02) = 0.000% HN THR 14 - HB2 LEU 57 16.28 +/- 1.09 0.031% * 0.0222% (0.07 0.02 0.02) = 0.000% QE PHE 16 - HB2 LEU 57 17.80 +/- 1.37 0.019% * 0.0284% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB2 LEU 57 21.05 +/- 0.91 0.006% * 0.0529% (0.18 0.02 0.02) = 0.000% HN THR 41 - HB2 LEU 57 21.52 +/- 0.95 0.006% * 0.0511% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 7.73, residual support = 222.7: O HN LEU 37 - HB3 LEU 37 3.42 +/- 0.07 97.007% * 99.3440% (0.73 7.73 222.70) = 99.994% kept HN GLU- 36 - HB3 LEU 37 6.14 +/- 0.12 2.930% * 0.2080% (0.59 0.02 59.96) = 0.006% HN SER 45 - HB3 LEU 37 11.94 +/- 0.23 0.054% * 0.2808% (0.79 0.02 0.02) = 0.000% HN SER 45 - HB2 LEU 57 19.34 +/- 0.61 0.003% * 0.0629% (0.18 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 18.86 +/- 0.82 0.004% * 0.0466% (0.13 0.02 0.02) = 0.000% HN LEU 37 - HB2 LEU 57 21.55 +/- 0.82 0.002% * 0.0576% (0.16 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 8.34, residual support = 102.8: HN VAL 38 - HG LEU 37 3.85 +/- 1.10 96.309% * 99.4046% (0.97 8.34 102.78) = 99.991% kept HN THR 41 - HG LEU 37 7.96 +/- 0.59 3.554% * 0.2299% (0.94 0.02 0.02) = 0.009% QE PHE 16 - HG LEU 37 12.73 +/- 2.13 0.096% * 0.1279% (0.52 0.02 0.02) = 0.000% HD22 ASN 12 - HG LEU 37 17.12 +/- 1.03 0.024% * 0.1376% (0.56 0.02 0.02) = 0.000% HN THR 14 - HG LEU 37 17.95 +/- 1.31 0.016% * 0.0999% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 7.68, residual support = 222.7: HN LEU 37 - HG LEU 37 3.16 +/- 0.44 95.565% * 99.6353% (0.99 7.68 222.70) = 99.994% kept HN GLU- 36 - HG LEU 37 5.30 +/- 0.66 4.391% * 0.1377% (0.52 0.02 59.96) = 0.006% HN SER 45 - HG LEU 37 12.01 +/- 0.74 0.043% * 0.2270% (0.86 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 8.44, residual support = 102.8: HN VAL 38 - QD1 LEU 37 4.59 +/- 0.42 93.989% * 99.2252% (0.53 8.44 102.78) = 99.980% kept HN THR 41 - QD1 LEU 37 7.76 +/- 0.65 5.477% * 0.3356% (0.75 0.02 0.02) = 0.020% QE PHE 16 - QD1 LEU 37 11.50 +/- 1.34 0.421% * 0.0637% (0.14 0.02 0.02) = 0.000% HN THR 14 - QD1 LEU 37 16.30 +/- 0.75 0.050% * 0.3036% (0.68 0.02 0.02) = 0.000% HD22 ASN 12 - QD1 LEU 37 15.73 +/- 0.51 0.063% * 0.0719% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.558, support = 7.76, residual support = 222.6: HN LEU 37 - QD1 LEU 37 3.84 +/- 0.27 91.392% * 99.2908% (0.56 7.76 222.70) = 99.967% kept HN GLU- 36 - QD1 LEU 37 5.72 +/- 0.45 8.430% * 0.3439% (0.75 0.02 59.96) = 0.032% HN SER 45 - QD1 LEU 37 11.16 +/- 0.48 0.178% * 0.3652% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.0975, support = 9.83, residual support = 102.7: HN VAL 38 - QD2 LEU 37 3.35 +/- 0.79 89.107% * 99.3342% (0.10 9.83 102.78) = 99.965% kept HN THR 41 - QD2 LEU 37 6.16 +/- 0.93 10.704% * 0.2884% (0.14 0.02 0.02) = 0.035% QE PHE 16 - QD2 LEU 37 10.24 +/- 1.90 0.146% * 0.0547% (0.03 0.02 0.02) = 0.000% HN THR 14 - QD2 LEU 37 14.64 +/- 0.83 0.018% * 0.2609% (0.13 0.02 0.02) = 0.000% HD22 ASN 12 - QD2 LEU 37 14.10 +/- 0.50 0.027% * 0.0618% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.135, support = 8.19, residual support = 222.7: HN LEU 37 - QD2 LEU 37 3.20 +/- 0.80 93.613% * 99.5375% (0.14 8.19 222.70) = 99.986% kept HN GLU- 36 - QD2 LEU 37 5.09 +/- 0.80 6.271% * 0.1968% (0.11 0.02 59.96) = 0.013% HN SER 45 - QD2 LEU 37 9.99 +/- 1.53 0.116% * 0.2657% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 5.66, residual support = 20.3: HN VAL 39 - QD2 LEU 37 4.55 +/- 0.35 99.612% * 98.6104% (0.10 5.66 20.27) = 99.999% kept HN LEU 28 - QD2 LEU 37 12.97 +/- 0.91 0.234% * 0.3076% (0.09 0.02 0.02) = 0.001% HN MET 102 - QD2 LEU 37 17.65 +/- 3.70 0.090% * 0.4895% (0.15 0.02 0.02) = 0.000% HN SER 103 - QD2 LEU 37 19.15 +/- 3.79 0.036% * 0.2085% (0.06 0.02 0.02) = 0.000% HN GLN 56 - QD2 LEU 37 20.32 +/- 0.80 0.013% * 0.2274% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - QD2 LEU 37 20.05 +/- 0.78 0.014% * 0.1565% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.796, support = 6.0, residual support = 222.6: O T HB3 LEU 37 - QD1 LEU 37 2.30 +/- 0.21 75.895% * 98.1584% (0.80 6.00 222.70) = 99.967% kept HD3 LYS+ 34 - QD1 LEU 37 3.76 +/- 0.97 11.420% * 0.1139% (0.28 0.02 0.38) = 0.017% HG2 LYS+ 34 - QD1 LEU 37 4.40 +/- 1.52 12.675% * 0.0928% (0.23 0.02 0.38) = 0.016% QG2 THR 10 - QD1 LEU 37 12.25 +/- 0.76 0.004% * 0.2383% (0.58 0.02 0.02) = 0.000% T HB VAL 73 - QD1 LEU 37 14.78 +/- 1.09 0.001% * 0.1756% (0.43 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 37 16.34 +/- 0.97 0.001% * 0.2673% (0.65 0.02 0.02) = 0.000% HB3 GLN 49 - QD1 LEU 37 16.49 +/- 0.63 0.001% * 0.2551% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 18.79 +/- 0.87 0.000% * 0.3001% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 37 14.21 +/- 0.39 0.001% * 0.0515% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD1 LEU 37 15.68 +/- 0.33 0.001% * 0.0743% (0.18 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 18.39 +/- 0.82 0.000% * 0.0661% (0.16 0.02 0.02) = 0.000% T HB2 LEU 57 - QD1 LEU 37 20.96 +/- 0.68 0.000% * 0.1139% (0.28 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 37 42.41 +/- 6.26 0.000% * 0.0928% (0.23 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1849 (1.73, 0.93, 25.04 ppm): 15 chemical-shift based assignments, quality = 0.65, support = 5.96, residual support = 222.4: O T HG LEU 37 - QD1 LEU 37 2.10 +/- 0.02 66.801% * 97.2019% (0.65 5.97 222.70) = 99.871% kept O T HB2 LEU 37 - QD1 LEU 37 2.50 +/- 0.36 28.373% * 0.2631% (0.53 0.02 222.70) = 0.115% HD2 LYS+ 34 - QD1 LEU 37 4.03 +/- 1.16 4.651% * 0.1824% (0.36 0.02 0.38) = 0.013% HD2 LYS+ 33 - QD1 LEU 37 6.34 +/- 1.12 0.170% * 0.3529% (0.70 0.02 0.33) = 0.001% QG2 THR 10 - QD1 LEU 37 12.25 +/- 0.76 0.002% * 0.1520% (0.30 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 12.64 +/- 1.38 0.002% * 0.0712% (0.14 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 14.79 +/- 1.21 0.001% * 0.1824% (0.36 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 15.56 +/- 0.89 0.000% * 0.1672% (0.33 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 14.92 +/- 0.94 0.001% * 0.0906% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 18.79 +/- 0.87 0.000% * 0.3158% (0.63 0.02 0.02) = 0.000% QB LYS+ 92 - QD1 LEU 37 20.45 +/- 0.62 0.000% * 0.2140% (0.43 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 28.82 +/- 6.01 0.000% * 0.1672% (0.33 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 37 28.95 +/- 5.88 0.000% * 0.0805% (0.16 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 50.58 +/- 6.16 0.000% * 0.2794% (0.56 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 53.72 +/- 6.35 0.000% * 0.2794% (0.56 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1850 (1.61, 4.17, 57.08 ppm): 26 chemical-shift based assignments, quality = 0.818, support = 6.38, residual support = 222.7: O T HB3 LEU 37 - HA LEU 37 2.39 +/- 0.19 99.751% * 95.9989% (0.82 6.38 222.70) = 100.000% kept HD3 LYS+ 34 - HA LEU 37 7.14 +/- 0.25 0.164% * 0.1047% (0.28 0.02 0.38) = 0.000% HG2 LYS+ 34 - HA LEU 37 8.50 +/- 0.70 0.056% * 0.0854% (0.23 0.02 0.38) = 0.000% HG2 ARG+ 47 - HA GLU- 89 11.88 +/- 1.24 0.010% * 0.0791% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 37 13.90 +/- 0.32 0.003% * 0.2192% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 89 14.66 +/- 0.46 0.002% * 0.2535% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 89 12.55 +/- 1.14 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 89 17.38 +/- 1.09 0.001% * 0.2714% (0.74 0.02 0.02) = 0.000% HB3 GLN 49 - HA LEU 37 18.31 +/- 0.32 0.001% * 0.2347% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 14.21 +/- 0.55 0.003% * 0.0474% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 15.80 +/- 0.47 0.001% * 0.0684% (0.19 0.02 0.02) = 0.000% T HB2 LEU 57 - HA GLU- 89 18.48 +/- 1.71 0.001% * 0.1211% (0.33 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 18.92 +/- 0.56 0.000% * 0.1615% (0.44 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 21.04 +/- 0.58 0.000% * 0.2459% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 22.10 +/- 0.56 0.000% * 0.2760% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 23.16 +/- 1.29 0.000% * 0.3192% (0.87 0.02 0.02) = 0.000% T HB3 LEU 37 - HA GLU- 89 24.09 +/- 0.67 0.000% * 0.3481% (0.95 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 22.08 +/- 1.31 0.000% * 0.0703% (0.19 0.02 0.02) = 0.000% T HB2 LEU 57 - HA LEU 37 23.66 +/- 0.86 0.000% * 0.1047% (0.28 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 21.86 +/- 0.46 0.000% * 0.0608% (0.17 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 27.83 +/- 0.93 0.000% * 0.1868% (0.51 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 26.33 +/- 0.51 0.000% * 0.1211% (0.33 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 31.43 +/- 1.03 0.000% * 0.2843% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 27.05 +/- 0.49 0.000% * 0.0987% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 46.34 +/- 8.67 0.000% * 0.0987% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HA LEU 37 49.06 +/- 6.62 0.000% * 0.0854% (0.23 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.75, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.817, support = 7.0, residual support = 222.7: O T HB2 LEU 37 - HA LEU 37 2.76 +/- 0.18 79.737% * 96.0804% (0.82 7.00 222.70) = 99.985% kept O T HG LEU 37 - HA LEU 37 3.64 +/- 0.39 19.939% * 0.0554% (0.17 0.02 222.70) = 0.014% HD2 LYS+ 34 - HA LEU 37 8.06 +/- 0.61 0.146% * 0.2774% (0.83 0.02 0.38) = 0.001% HD2 LYS+ 33 - HA LEU 37 7.98 +/- 0.79 0.157% * 0.0698% (0.21 0.02 0.33) = 0.000% QD1 LEU 71 - HA LEU 37 15.82 +/- 1.55 0.003% * 0.2139% (0.64 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 37 13.90 +/- 0.32 0.005% * 0.0930% (0.28 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 89 14.66 +/- 0.46 0.004% * 0.1075% (0.32 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 30.89 +/- 9.22 0.001% * 0.2592% (0.77 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 37 17.46 +/- 0.42 0.001% * 0.2338% (0.70 0.02 0.02) = 0.000% QB ARG+ 78 - HA GLU- 89 18.06 +/- 0.73 0.001% * 0.2704% (0.81 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 19.20 +/- 0.44 0.001% * 0.2743% (0.82 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 15.10 +/- 0.55 0.003% * 0.0379% (0.11 0.02 0.02) = 0.000% T HB2 LEU 37 - HA GLU- 89 23.73 +/- 0.59 0.000% * 0.3173% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 22.10 +/- 0.56 0.000% * 0.1909% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 23.60 +/- 1.28 0.000% * 0.2474% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 23.16 +/- 1.29 0.000% * 0.2207% (0.66 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 26.87 +/- 1.18 0.000% * 0.3173% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 89 27.58 +/- 0.63 0.000% * 0.3208% (0.96 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 21.01 +/- 1.12 0.000% * 0.0438% (0.13 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 37 32.96 +/- 6.13 0.000% * 0.2241% (0.67 0.02 0.02) = 0.000% T HG LEU 37 - HA GLU- 89 24.07 +/- 0.97 0.000% * 0.0641% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 26.11 +/- 0.85 0.000% * 0.0807% (0.24 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1852 (2.16, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.115, support = 1.23, residual support = 6.13: O QG GLU- 89 - HA GLU- 89 3.28 +/- 0.06 90.336% * 10.4131% (0.21 2.31 11.49) = 53.317% kept T HB2 GLU- 36 - HA LEU 37 4.84 +/- 0.35 9.503% * 86.6653% (0.72 5.71 59.96) = 46.681% QG GLU- 98 - HA GLU- 89 14.90 +/- 3.71 0.054% * 0.1970% (0.47 0.02 0.02) = 0.001% HB ILE 48 - HA LEU 37 12.65 +/- 0.44 0.028% * 0.3470% (0.83 0.02 0.02) = 0.001% QG GLU- 101 - HA LEU 37 17.58 +/- 4.33 0.018% * 0.1439% (0.34 0.02 0.02) = 0.000% QG GLU- 101 - HA GLU- 89 18.25 +/- 5.18 0.015% * 0.1664% (0.40 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 37 16.53 +/- 3.30 0.013% * 0.1704% (0.41 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 89 19.19 +/- 0.93 0.002% * 0.4012% (0.96 0.02 0.02) = 0.000% T HB2 GLU- 36 - HA GLU- 89 19.92 +/- 0.92 0.002% * 0.3512% (0.84 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 15.50 +/- 0.32 0.008% * 0.0779% (0.19 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 16.35 +/- 0.41 0.006% * 0.0779% (0.19 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 17.58 +/- 0.44 0.004% * 0.1080% (0.26 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 37 17.69 +/- 0.93 0.004% * 0.1080% (0.26 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 37 17.96 +/- 0.72 0.003% * 0.0779% (0.19 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 26.07 +/- 1.01 0.000% * 0.1249% (0.30 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 23.68 +/- 1.32 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HG3 GLU- 3 - HA LEU 37 23.60 +/- 0.84 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 28.34 +/- 1.11 0.000% * 0.1249% (0.30 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 27.88 +/- 1.75 0.000% * 0.0901% (0.21 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 30.56 +/- 0.67 0.000% * 0.0901% (0.21 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 89 37.63 +/- 0.94 0.000% * 0.0709% (0.17 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 37.85 +/- 1.46 0.000% * 0.0709% (0.17 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1853 (1.72, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1854 (1.73, 0.86, 23.43 ppm): 15 chemical-shift based assignments, quality = 0.109, support = 6.14, residual support = 222.6: O T HG LEU 37 - QD2 LEU 37 2.10 +/- 0.02 87.347% * 97.0392% (0.11 6.14 222.70) = 99.953% kept O T HB2 LEU 37 - QD2 LEU 37 3.01 +/- 0.26 11.614% * 0.3161% (0.11 0.02 222.70) = 0.043% HD2 LYS+ 33 - QD2 LEU 37 6.99 +/- 2.01 0.697% * 0.3486% (0.12 0.02 0.33) = 0.003% HD2 LYS+ 34 - QD2 LEU 37 5.76 +/- 0.90 0.334% * 0.2290% (0.08 0.02 0.38) = 0.001% QG2 THR 10 - QD2 LEU 37 11.44 +/- 0.84 0.004% * 0.1604% (0.06 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 37 13.05 +/- 1.40 0.002% * 0.0969% (0.03 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 14.31 +/- 0.87 0.001% * 0.1210% (0.04 0.02 0.02) = 0.000% T HB3 LEU 71 - QD2 LEU 37 15.87 +/- 0.72 0.000% * 0.2119% (0.07 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 15.71 +/- 1.25 0.001% * 0.1634% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD2 LEU 37 18.47 +/- 0.78 0.000% * 0.3333% (0.12 0.02 0.02) = 0.000% QB LYS+ 92 - QD2 LEU 37 19.05 +/- 0.96 0.000% * 0.1952% (0.07 0.02 0.02) = 0.000% QD LYS+ 109 - QD2 LEU 37 28.01 +/- 5.74 0.000% * 0.1485% (0.05 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 37 28.14 +/- 5.59 0.000% * 0.1085% (0.04 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 49.72 +/- 6.01 0.000% * 0.2640% (0.09 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 52.87 +/- 6.13 0.000% * 0.2640% (0.09 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1855 (4.23, 0.89, 62.90 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 85 - QG2 VAL 38 12.16 +/- 0.91 42.420% * 12.1936% (0.77 0.02 0.02) = 48.899% HA MET 26 - QG2 VAL 38 13.89 +/- 0.28 19.131% * 9.8511% (0.62 0.02 0.02) = 17.816% HA GLU- 101 - QG2 VAL 38 17.26 +/- 3.04 8.304% * 14.4051% (0.91 0.02 0.02) = 11.308% HA LYS+ 99 - QG2 VAL 38 15.98 +/- 2.53 10.666% * 6.8272% (0.43 0.02 0.02) = 6.884% HA GLU- 3 - QG2 VAL 38 17.85 +/- 0.25 4.240% * 14.9265% (0.95 0.02 0.02) = 5.983% HA LYS+ 92 - QG2 VAL 38 17.30 +/- 1.06 5.422% * 6.8272% (0.43 0.02 0.02) = 3.499% HA LEU 71 - QG2 VAL 38 16.90 +/- 0.30 5.884% * 4.2339% (0.27 0.02 0.02) = 2.355% HA GLU- 94 - QG2 VAL 38 19.56 +/- 0.83 2.479% * 9.8511% (0.62 0.02 0.02) = 2.309% HB THR 2 - QG2 VAL 38 21.40 +/- 0.52 1.440% * 6.8272% (0.43 0.02 0.02) = 0.929% HA ALA 116 - QG2 VAL 38 48.88 +/- 5.03 0.013% * 14.0572% (0.89 0.02 0.02) = 0.018% Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1857 (7.79, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1858 (8.31, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.804, support = 3.25, residual support = 31.5: HA LEU 35 - HB VAL 38 2.77 +/- 0.18 99.931% * 97.3049% (0.80 3.25 31.50) = 100.000% kept HA GLU- 94 - HB VAL 97 10.68 +/- 1.40 0.050% * 0.0382% (0.05 0.02 0.02) = 0.000% HB THR 62 - HB VAL 38 16.51 +/- 0.72 0.003% * 0.5680% (0.76 0.02 0.02) = 0.000% HB THR 62 - HB VAL 97 20.25 +/- 5.40 0.006% * 0.1300% (0.17 0.02 0.02) = 0.000% HA MET 26 - HB VAL 38 14.82 +/- 0.33 0.005% * 0.1670% (0.22 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 38 15.42 +/- 0.49 0.004% * 0.1337% (0.18 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 38 19.34 +/- 0.28 0.001% * 0.3885% (0.52 0.02 0.02) = 0.000% HA LEU 35 - HB VAL 97 21.70 +/- 3.73 0.001% * 0.1371% (0.18 0.02 0.02) = 0.000% HA GLU- 94 - HB VAL 38 24.14 +/- 1.09 0.000% * 0.1670% (0.22 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 97 30.61 +/- 4.85 0.000% * 0.0889% (0.12 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 97 28.04 +/- 5.25 0.000% * 0.0306% (0.04 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 38 38.07 +/- 5.69 0.000% * 0.2692% (0.36 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 33.30 +/- 5.51 0.000% * 0.0616% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 38 44.23 +/- 6.00 0.000% * 0.3885% (0.52 0.02 0.02) = 0.000% HA MET 26 - HB VAL 97 31.25 +/- 4.82 0.000% * 0.0382% (0.05 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 38.33 +/- 6.44 0.000% * 0.0889% (0.12 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.29, residual support = 59.8: O HN VAL 38 - HB VAL 38 2.11 +/- 0.02 99.905% * 99.0978% (0.78 7.29 59.84) = 100.000% kept HN THR 41 - HB VAL 38 7.32 +/- 0.22 0.059% * 0.2719% (0.78 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 38 8.58 +/- 1.13 0.029% * 0.1371% (0.39 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 38 13.62 +/- 0.76 0.001% * 0.1482% (0.42 0.02 0.02) = 0.000% HN THR 14 - HB VAL 38 13.62 +/- 0.75 0.001% * 0.1263% (0.36 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 14.81 +/- 3.72 0.002% * 0.0622% (0.18 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 16.44 +/- 2.89 0.001% * 0.0339% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 19.98 +/- 3.70 0.000% * 0.0622% (0.18 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 20.25 +/- 2.59 0.000% * 0.0289% (0.08 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 20.42 +/- 3.16 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.723, support = 6.89, residual support = 49.4: HN VAL 39 - HB VAL 38 3.40 +/- 0.05 99.640% * 98.6136% (0.72 6.89 49.42) = 100.000% kept HN ASP- 83 - HB VAL 38 10.58 +/- 0.41 0.113% * 0.0711% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 38 14.87 +/- 0.22 0.014% * 0.2666% (0.67 0.02 0.02) = 0.000% HN MET 102 - HB VAL 97 13.85 +/- 1.91 0.044% * 0.0585% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 97 11.34 +/- 1.72 0.113% * 0.0163% (0.04 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 14.30 +/- 2.89 0.043% * 0.0163% (0.04 0.02 0.02) = 0.000% HN MET 102 - HB VAL 38 21.75 +/- 3.88 0.003% * 0.2556% (0.65 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 38 20.13 +/- 0.71 0.002% * 0.2193% (0.55 0.02 0.02) = 0.000% HN VAL 39 - HB VAL 97 18.25 +/- 3.55 0.007% * 0.0655% (0.17 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 38 20.83 +/- 3.53 0.004% * 0.0711% (0.18 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 16.68 +/- 1.84 0.010% * 0.0163% (0.04 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 38 19.65 +/- 0.77 0.003% * 0.0493% (0.12 0.02 0.02) = 0.000% HN SER 103 - HB VAL 38 23.31 +/- 3.87 0.001% * 0.0711% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 97 27.58 +/- 5.10 0.001% * 0.0610% (0.15 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 30.64 +/- 3.12 0.000% * 0.0502% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 30.94 +/- 2.89 0.000% * 0.0113% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 46.23 +/- 6.06 0.000% * 0.0711% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 40.02 +/- 6.81 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 7.29, residual support = 59.8: HN VAL 38 - QG2 VAL 38 3.24 +/- 0.15 91.671% * 99.3149% (0.93 7.29 59.84) = 99.985% kept QE PHE 16 - QG2 VAL 38 5.40 +/- 0.93 6.104% * 0.1374% (0.47 0.02 0.02) = 0.009% HN THR 41 - QG2 VAL 38 6.19 +/- 0.35 1.963% * 0.2725% (0.93 0.02 0.02) = 0.006% HN THR 14 - QG2 VAL 38 9.57 +/- 0.64 0.152% * 0.1266% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - QG2 VAL 38 10.07 +/- 0.66 0.110% * 0.1486% (0.51 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1863 (7.84, 0.89, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.654, support = 0.0151, residual support = 0.0151: HN GLY 53 - QG2 VAL 38 15.05 +/- 0.41 71.443% * 55.2583% (0.87 0.02 0.02) = 75.549% kept HN VAL 97 - QG2 VAL 38 17.84 +/- 1.75 28.557% * 44.7417% (0.70 0.02 0.02) = 24.451% Distance limit 5.49 A violated in 20 structures by 9.56 A, eliminated. Peak unassigned. Peak 1864 (8.32, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 6.57, residual support = 49.4: HN VAL 39 - QG2 VAL 38 3.01 +/- 0.25 99.598% * 98.6828% (0.97 6.57 49.42) = 99.999% kept HN ASP- 83 - QG2 VAL 38 7.79 +/- 0.47 0.351% * 0.1347% (0.43 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 38 13.73 +/- 0.29 0.012% * 0.2977% (0.96 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 38 16.06 +/- 0.70 0.005% * 0.2773% (0.89 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 38 16.97 +/- 2.99 0.009% * 0.1347% (0.43 0.02 0.02) = 0.000% HN ASN 88 - QG2 VAL 38 12.99 +/- 0.99 0.018% * 0.0526% (0.17 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 38 17.71 +/- 3.27 0.005% * 0.1580% (0.51 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 38 18.39 +/- 0.36 0.002% * 0.0749% (0.24 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 38 21.69 +/- 3.94 0.001% * 0.0526% (0.17 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 38 38.00 +/- 4.63 0.000% * 0.1347% (0.43 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1866 (8.03, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1867 (7.34, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.84, support = 0.02, residual support = 3.51: HA VAL 82 - HA VAL 39 5.70 +/- 0.58 99.689% * 22.8749% (0.84 0.02 3.52) = 99.795% kept HB2 SER 27 - HA VAL 39 18.92 +/- 0.49 0.086% * 17.6377% (0.65 0.02 0.02) = 0.066% T HA ASP- 55 - HA VAL 39 18.93 +/- 0.52 0.083% * 15.8532% (0.58 0.02 0.02) = 0.057% HA SER 95 - HA VAL 39 19.35 +/- 1.64 0.084% * 14.9300% (0.55 0.02 0.02) = 0.055% T HA ASP- 75 - HA VAL 39 20.36 +/- 0.49 0.054% * 10.3471% (0.38 0.02 0.02) = 0.024% HA LYS+ 109 - HA VAL 39 35.69 +/- 5.01 0.003% * 11.2338% (0.41 0.02 0.02) = 0.002% HA THR 111 - HA VAL 39 41.78 +/- 5.13 0.001% * 7.1233% (0.26 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 17 structures by 0.73 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.371, support = 2.41, residual support = 17.3: HN THR 41 - HA VAL 39 4.48 +/- 0.60 59.452% * 42.2193% (0.68 4.41 31.73) = 54.556% kept HN VAL 38 - HA VAL 39 4.82 +/- 0.04 36.435% * 57.3646% (0.84 4.84 49.42) = 45.429% QE PHE 16 - HA VAL 39 7.62 +/- 1.19 3.176% * 0.1737% (0.62 0.02 0.02) = 0.012% HD22 ASN 12 - HA VAL 39 10.03 +/- 0.62 0.535% * 0.1828% (0.65 0.02 0.02) = 0.002% HN THR 14 - HA VAL 39 10.43 +/- 0.89 0.401% * 0.0596% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.45, residual support = 68.9: O HN GLY 40 - HA VAL 39 3.46 +/- 0.06 99.993% * 99.4655% (0.71 6.45 68.88) = 100.000% kept HN VAL 97 - HA VAL 39 17.80 +/- 2.16 0.007% * 0.1654% (0.38 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 39 61.68 +/- 5.90 0.000% * 0.3690% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 5.99, residual support = 92.8: O HN VAL 39 - HA VAL 39 2.91 +/- 0.01 99.991% * 98.6848% (0.58 5.99 92.82) = 100.000% kept HN MET 102 - HA VAL 39 18.41 +/- 3.98 0.004% * 0.4633% (0.82 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 39 18.14 +/- 0.37 0.002% * 0.2912% (0.52 0.02 0.02) = 0.000% HN SER 103 - HA VAL 39 20.12 +/- 3.98 0.002% * 0.1974% (0.35 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 20.73 +/- 0.71 0.001% * 0.2152% (0.38 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 20.29 +/- 0.67 0.001% * 0.1482% (0.26 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.408, support = 0.017, residual support = 0.017: HN ALA 13 - HA VAL 39 9.98 +/- 0.63 86.056% * 15.9978% (0.48 0.02 0.02) = 84.772% kept HN GLU- 98 - HA VAL 39 16.63 +/- 2.46 6.123% * 26.0845% (0.78 0.02 0.02) = 9.834% HN SER 95 - HA VAL 39 18.54 +/- 1.46 2.459% * 17.1388% (0.52 0.02 0.02) = 2.595% HN LEU 50 - HA VAL 39 16.23 +/- 0.52 4.822% * 8.7215% (0.26 0.02 0.02) = 2.589% HN VAL 4 - HA VAL 39 23.78 +/- 0.37 0.496% * 4.3599% (0.13 0.02 0.02) = 0.133% HN ARG+ 110 - HA VAL 39 37.69 +/- 5.00 0.044% * 27.6975% (0.83 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 20 structures by 4.48 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.477, support = 5.13, residual support = 31.7: HN THR 41 - HB VAL 39 3.29 +/- 0.68 80.095% * 99.0310% (0.48 5.14 31.73) = 99.906% kept HN VAL 38 - HB VAL 39 4.37 +/- 0.30 18.867% * 0.3854% (0.48 0.02 49.42) = 0.092% QE PHE 16 - HB VAL 39 9.43 +/- 1.54 0.651% * 0.1944% (0.24 0.02 0.02) = 0.002% HD22 ASN 12 - HB VAL 39 9.85 +/- 0.85 0.273% * 0.2101% (0.26 0.02 0.02) = 0.001% HN THR 14 - HB VAL 39 11.55 +/- 1.18 0.114% * 0.1790% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.02, residual support = 68.9: HN GLY 40 - HB VAL 39 3.47 +/- 0.33 99.989% * 99.6792% (0.49 7.02 68.88) = 100.000% kept HN VAL 97 - HB VAL 39 16.94 +/- 2.29 0.011% * 0.0638% (0.11 0.02 0.02) = 0.000% HN LYS+ 118 - HB VAL 39 62.41 +/- 6.34 0.000% * 0.2570% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 6.75, residual support = 92.8: O HN VAL 39 - HB VAL 39 2.44 +/- 0.27 99.995% * 98.8325% (0.34 6.75 92.82) = 100.000% kept HN MET 102 - HB VAL 39 18.84 +/- 3.28 0.002% * 0.4113% (0.48 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 39 15.97 +/- 0.59 0.001% * 0.2585% (0.30 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 20.74 +/- 3.37 0.001% * 0.1752% (0.20 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 20.05 +/- 0.83 0.000% * 0.1911% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 19.84 +/- 0.82 0.001% * 0.1315% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 4.84, residual support = 49.3: HN VAL 38 - QG1 VAL 39 3.68 +/- 0.30 63.891% * 98.9733% (0.84 4.85 49.42) = 99.782% kept HN THR 41 - QG1 VAL 39 4.28 +/- 0.87 31.382% * 0.4084% (0.84 0.02 31.73) = 0.202% QE PHE 16 - QG1 VAL 39 6.81 +/- 1.18 2.928% * 0.2060% (0.42 0.02 0.02) = 0.010% HD22 ASN 12 - QG1 VAL 39 7.52 +/- 0.61 1.254% * 0.2226% (0.46 0.02 0.02) = 0.004% HN THR 14 - QG1 VAL 39 8.59 +/- 0.79 0.545% * 0.1897% (0.39 0.02 0.02) = 0.002% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 0.0195, residual support = 0.0195: HN LYS+ 33 - QG1 VAL 39 8.02 +/- 0.29 96.235% * 44.5772% (0.69 0.02 0.02) = 97.386% kept HN VAL 73 - QG1 VAL 39 14.95 +/- 0.52 2.397% * 38.2403% (0.59 0.02 0.02) = 2.081% HN GLY 72 - QG1 VAL 39 16.38 +/- 0.41 1.368% * 17.1825% (0.27 0.02 0.02) = 0.534% Distance limit 5.50 A violated in 20 structures by 2.52 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 6.06, residual support = 92.8: HN VAL 39 - QG1 VAL 39 2.46 +/- 0.32 97.154% * 98.7749% (0.78 6.06 92.82) = 99.998% kept HN ASP- 83 - QG1 VAL 39 4.77 +/- 0.34 2.826% * 0.0810% (0.19 0.02 6.45) = 0.002% HN LEU 28 - QG1 VAL 39 12.96 +/- 0.28 0.005% * 0.3038% (0.72 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 39 16.47 +/- 2.93 0.003% * 0.2913% (0.69 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 39 15.35 +/- 0.65 0.002% * 0.2499% (0.59 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 39 15.42 +/- 2.59 0.005% * 0.0810% (0.19 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 39 15.12 +/- 0.72 0.002% * 0.0561% (0.13 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 39 17.92 +/- 2.91 0.001% * 0.0810% (0.19 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 39 37.40 +/- 4.54 0.000% * 0.0810% (0.19 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 5.42, residual support = 68.9: HN GLY 40 - QG1 VAL 39 3.84 +/- 0.71 99.952% * 99.3638% (0.72 5.42 68.88) = 100.000% kept HN VAL 97 - QG1 VAL 39 15.04 +/- 1.84 0.048% * 0.1969% (0.39 0.02 0.02) = 0.000% HN LYS+ 118 - QG1 VAL 39 52.37 +/- 5.13 0.000% * 0.4393% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 6.92, residual support = 31.7: HN THR 41 - QG2 VAL 39 2.85 +/- 0.68 93.690% * 99.2788% (0.97 6.92 31.73) = 99.984% kept HN VAL 38 - QG2 VAL 39 5.43 +/- 0.08 3.638% * 0.2868% (0.97 0.02 49.42) = 0.011% HD22 ASN 12 - QG2 VAL 39 6.67 +/- 0.54 1.699% * 0.1564% (0.53 0.02 0.02) = 0.003% QE PHE 16 - QG2 VAL 39 7.47 +/- 1.12 0.661% * 0.1447% (0.49 0.02 0.02) = 0.001% HN THR 14 - QG2 VAL 39 8.31 +/- 0.92 0.312% * 0.1333% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 7.27, residual support = 68.9: HN GLY 40 - QG2 VAL 39 3.86 +/- 0.24 99.900% * 99.2752% (0.61 7.27 68.88) = 100.000% kept HN VAL 97 - QG2 VAL 39 12.87 +/- 1.84 0.100% * 0.3092% (0.69 0.02 0.02) = 0.000% HN LYS+ 118 - QG2 VAL 39 51.12 +/- 5.04 0.000% * 0.4156% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 5.74, residual support = 92.5: HN VAL 39 - QG2 VAL 39 3.69 +/- 0.07 34.093% * 98.5003% (1.00 5.76 92.82) = 99.701% kept HN ASP- 83 - QG2 VAL 39 3.29 +/- 0.40 65.570% * 0.1533% (0.45 0.02 6.45) = 0.298% HN ASN 88 - QG2 VAL 39 8.40 +/- 0.78 0.249% * 0.0599% (0.18 0.02 0.02) = 0.000% HN GLU- 101 - QG2 VAL 39 13.60 +/- 2.71 0.045% * 0.1533% (0.45 0.02 0.02) = 0.000% HN MET 102 - QG2 VAL 39 14.79 +/- 2.97 0.026% * 0.1799% (0.53 0.02 0.02) = 0.000% HN LEU 28 - QG2 VAL 39 14.72 +/- 0.39 0.008% * 0.3390% (0.99 0.02 0.02) = 0.000% HN GLN 56 - QG2 VAL 39 16.65 +/- 0.68 0.004% * 0.3157% (0.92 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 39 19.78 +/- 3.75 0.003% * 0.0599% (0.18 0.02 0.02) = 0.000% HN GLU- 3 - QG2 VAL 39 22.33 +/- 0.37 0.001% * 0.0853% (0.25 0.02 0.02) = 0.000% HN ASP- 112 - QG2 VAL 39 36.30 +/- 4.33 0.000% * 0.1533% (0.45 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.751, support = 4.31, residual support = 30.0: HA LEU 35 - QG1 VAL 39 3.83 +/- 0.28 99.734% * 98.1656% (0.75 4.31 30.00) = 99.999% kept HB THR 62 - QG1 VAL 39 11.81 +/- 0.59 0.128% * 0.3810% (0.63 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 39 14.38 +/- 0.30 0.038% * 0.2761% (0.46 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 39 15.88 +/- 0.42 0.021% * 0.4706% (0.78 0.02 0.02) = 0.000% HA GLU- 101 - QG1 VAL 39 15.80 +/- 2.68 0.059% * 0.1168% (0.19 0.02 0.02) = 0.000% HA GLU- 94 - QG1 VAL 39 16.30 +/- 0.86 0.020% * 0.2761% (0.46 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 39 30.68 +/- 4.30 0.001% * 0.1168% (0.19 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 39 35.75 +/- 4.46 0.000% * 0.1969% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.531, support = 0.0153, residual support = 0.0153: HB THR 11 - QG1 VAL 39 6.55 +/- 0.98 70.119% * 12.8387% (0.69 0.02 0.02) = 76.558% kept HA THR 14 - QG1 VAL 39 9.41 +/- 0.81 8.129% * 15.8917% (0.86 0.02 0.02) = 10.986% HA THR 62 - QG1 VAL 39 11.03 +/- 0.38 3.476% * 12.2533% (0.66 0.02 0.02) = 3.622% HA ALA 13 - QG1 VAL 39 10.33 +/- 0.65 4.478% * 7.1883% (0.39 0.02 0.02) = 2.737% HA ASP- 44 - QG1 VAL 39 9.51 +/- 0.53 10.375% * 2.4739% (0.13 0.02 0.02) = 2.183% HA ASP- 90 - QG1 VAL 39 12.91 +/- 0.80 1.364% * 14.3794% (0.78 0.02 0.02) = 1.668% HA ASP- 93 - QG1 VAL 39 13.54 +/- 0.76 1.040% * 14.8008% (0.80 0.02 0.02) = 1.309% HA MET 96 - QG1 VAL 39 15.45 +/- 1.67 0.574% * 15.7161% (0.85 0.02 0.02) = 0.767% HA PRO 23 - QG1 VAL 39 15.42 +/- 0.37 0.445% * 4.4579% (0.24 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 17 structures by 1.12 A, eliminated. Peak unassigned. Peak 1885 (2.42, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 1.95, residual support = 6.45: HB3 ASP- 83 - QG2 VAL 39 3.28 +/- 0.65 99.967% * 95.2861% (0.25 1.95 6.45) = 99.999% kept HG3 MET 26 - QG2 VAL 39 14.41 +/- 0.51 0.025% * 3.8414% (0.98 0.02 0.02) = 0.001% HB3 ASP- 55 - QG2 VAL 39 17.04 +/- 0.78 0.008% * 0.8725% (0.22 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.85, 0.84, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 1.95, residual support = 6.45: HB2 ASP- 83 - QG2 VAL 39 3.50 +/- 0.71 100.000% *100.0000% (0.45 1.95 6.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 6.65, residual support = 42.2: O HN THR 41 - HA1 GLY 40 3.03 +/- 0.27 96.583% * 99.4421% (0.85 6.65 42.17) = 99.993% kept HN VAL 38 - HA1 GLY 40 5.51 +/- 0.31 3.397% * 0.1953% (0.55 0.02 6.38) = 0.007% HN THR 14 - HA1 GLY 40 15.16 +/- 1.00 0.007% * 0.3093% (0.88 0.02 0.02) = 0.000% HD22 ASN 12 - HA1 GLY 40 13.72 +/- 0.99 0.012% * 0.0532% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.672, support = 5.09, residual support = 27.4: O HN GLY 40 - HA1 GLY 40 2.32 +/- 0.17 99.999% * 99.1097% (0.67 5.09 27.37) = 100.000% kept HN VAL 97 - HA1 GLY 40 16.73 +/- 2.55 0.001% * 0.3436% (0.59 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 40 60.67 +/- 6.92 0.000% * 0.5467% (0.94 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.38, residual support = 42.2: O HN THR 41 - HA2 GLY 40 3.51 +/- 0.18 96.383% * 99.2127% (1.00 5.38 42.17) = 99.989% kept HN VAL 38 - HA2 GLY 40 6.15 +/- 0.07 3.424% * 0.3085% (0.83 0.02 6.38) = 0.011% QE PHE 16 - HA2 GLY 40 10.93 +/- 1.13 0.131% * 0.1140% (0.31 0.02 0.02) = 0.000% HN THR 14 - HA2 GLY 40 14.24 +/- 1.00 0.025% * 0.2389% (0.65 0.02 0.02) = 0.000% HD22 ASN 12 - HA2 GLY 40 13.23 +/- 0.64 0.037% * 0.1260% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.37, residual support = 27.4: O HN GLY 40 - HA2 GLY 40 2.75 +/- 0.07 99.997% * 99.1556% (0.69 5.37 27.37) = 100.000% kept HN VAL 97 - HA2 GLY 40 16.63 +/- 2.46 0.003% * 0.3259% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 60.09 +/- 6.54 0.000% * 0.5185% (0.96 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1891 (4.78, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (7.71, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1894 (0.84, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1895 (1.74, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 11 chemical-shift based assignments, quality = 0.978, support = 4.92, residual support = 68.9: HB VAL 39 - HA2 GLY 40 5.44 +/- 0.27 92.768% * 97.6474% (0.98 4.92 68.88) = 99.980% kept QB GLU- 101 - HA2 GLY 40 14.51 +/- 4.39 3.394% * 0.3383% (0.83 0.02 0.02) = 0.013% QB GLU- 98 - HA2 GLY 40 13.76 +/- 3.12 0.820% * 0.4041% (1.00 0.02 0.02) = 0.004% HB VAL 82 - HA2 GLY 40 11.47 +/- 0.58 1.121% * 0.0801% (0.20 0.02 0.02) = 0.001% QB LYS+ 32 - HA2 GLY 40 11.59 +/- 0.32 1.063% * 0.0801% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 33 - HA2 GLY 40 12.65 +/- 0.23 0.616% * 0.1010% (0.25 0.02 0.02) = 0.001% QB GLU- 89 - HA2 GLY 40 16.84 +/- 0.92 0.112% * 0.3831% (0.94 0.02 0.02) = 0.000% QB GLU- 60 - HA2 GLY 40 18.85 +/- 0.50 0.055% * 0.3243% (0.80 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 40 20.29 +/- 0.59 0.036% * 0.0902% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 40 26.34 +/- 0.35 0.008% * 0.3383% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA2 GLY 40 25.62 +/- 0.55 0.009% * 0.2131% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.08 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 1.04, residual support = 4.36: QG2 VAL 38 - HA2 GLY 40 6.19 +/- 0.11 42.850% * 69.7927% (0.61 1.52 6.38) = 68.365% kept QD2 LEU 37 - HA2 GLY 40 5.95 +/- 0.31 54.374% * 25.4312% (0.45 0.75 5.50) = 31.610% QD1 ILE 9 - HA2 GLY 40 10.25 +/- 0.89 2.348% * 0.2649% (0.17 0.02 0.02) = 0.014% QD1 LEU 7 - HA2 GLY 40 15.18 +/- 0.30 0.197% * 1.4309% (0.94 0.02 0.02) = 0.006% QD1 LEU 68 - HA2 GLY 40 15.73 +/- 0.22 0.159% * 0.5677% (0.37 0.02 0.02) = 0.002% QD1 LEU 50 - HA2 GLY 40 18.02 +/- 0.66 0.071% * 1.1560% (0.76 0.02 0.02) = 0.002% QG1 VAL 114 - HA2 GLY 40 40.97 +/- 4.79 0.001% * 1.3566% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 0.69 A, eliminated. Peak unassigned. Peak 1901 (0.96, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 3.09, residual support = 42.1: QG2 THR 41 - HA1 GLY 40 5.35 +/- 0.29 88.328% * 97.3634% (0.44 3.10 42.17) = 99.835% kept QG2 VAL 43 - HA1 GLY 40 7.53 +/- 0.31 11.651% * 1.2163% (0.85 0.02 0.02) = 0.165% HG LEU 57 - HA1 GLY 40 22.65 +/- 0.81 0.016% * 0.7377% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA1 GLY 40 27.49 +/- 0.39 0.005% * 0.6825% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.706, support = 4.03, residual support = 68.5: QG2 VAL 39 - HA1 GLY 40 4.76 +/- 0.45 54.817% * 95.2682% (0.71 4.05 68.88) = 99.453% kept QD2 LEU 37 - HA1 GLY 40 5.17 +/- 0.79 42.431% * 0.6457% (0.98 0.02 5.50) = 0.522% QG2 ILE 9 - HA1 GLY 40 8.94 +/- 0.25 1.202% * 0.4946% (0.75 0.02 0.02) = 0.011% QD1 ILE 9 - HA1 GLY 40 10.21 +/- 0.85 0.655% * 0.5614% (0.85 0.02 0.02) = 0.007% QG1 VAL 84 - HA1 GLY 40 11.29 +/- 1.03 0.298% * 0.5182% (0.78 0.02 0.02) = 0.003% QG2 VAL 84 - HA1 GLY 40 11.77 +/- 0.97 0.234% * 0.3150% (0.48 0.02 0.02) = 0.001% QG2 ILE 79 - HA1 GLY 40 11.96 +/- 0.32 0.216% * 0.2902% (0.44 0.02 0.02) = 0.001% QD1 LEU 68 - HA1 GLY 40 14.92 +/- 0.33 0.057% * 0.6457% (0.98 0.02 0.02) = 0.001% QD1 LEU 7 - HA1 GLY 40 14.68 +/- 0.41 0.063% * 0.3925% (0.59 0.02 0.02) = 0.000% QD1 LEU 50 - HA1 GLY 40 17.53 +/- 0.63 0.021% * 0.5406% (0.82 0.02 0.02) = 0.000% HG LEU 71 - HA1 GLY 40 21.53 +/- 0.51 0.006% * 0.1998% (0.30 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 40 41.47 +/- 5.11 0.000% * 0.1281% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1903 (4.52, 4.52, 59.99 ppm): 3 diagonal assignments: * HA THR 41 - HA THR 41 (0.23) kept HA THR 14 - HA THR 14 (0.05) HB THR 10 - HB THR 10 (0.02) Peak 1905 (7.72, 4.52, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.457, support = 3.58, residual support = 23.0: O HN THR 42 - HA THR 41 3.43 +/- 0.07 99.872% * 98.8308% (0.46 3.58 23.01) = 100.000% kept HN LYS+ 34 - HA THR 41 12.23 +/- 1.23 0.086% * 0.2960% (0.25 0.02 0.02) = 0.000% HN THR 42 - HA THR 14 16.07 +/- 0.71 0.010% * 0.2072% (0.17 0.02 0.02) = 0.000% HN THR 42 - HB THR 10 16.41 +/- 0.61 0.009% * 0.1377% (0.11 0.02 0.02) = 0.000% HN LYS+ 34 - HB THR 10 15.84 +/- 0.28 0.010% * 0.0739% (0.06 0.02 0.02) = 0.000% HN VAL 73 - HB THR 10 16.65 +/- 0.49 0.008% * 0.0527% (0.04 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 19.21 +/- 0.69 0.003% * 0.1112% (0.09 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 23.73 +/- 0.69 0.001% * 0.2112% (0.17 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 24.08 +/- 0.75 0.001% * 0.0793% (0.07 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.307, support = 3.84, residual support = 19.1: O HN THR 41 - HA THR 41 2.89 +/- 0.09 51.953% * 76.5514% (0.39 4.86 24.15) = 78.940% kept O HN THR 14 - HA THR 14 2.94 +/- 0.01 47.339% * 22.4121% (0.16 3.43 14.78) = 21.059% HN VAL 38 - HA THR 41 8.21 +/- 0.97 0.183% * 0.1982% (0.25 0.02 0.02) = 0.001% HN THR 14 - HB THR 10 6.86 +/- 0.57 0.336% * 0.0868% (0.11 0.02 0.02) = 0.001% HD22 ASN 12 - HA THR 14 8.23 +/- 0.44 0.104% * 0.0192% (0.02 0.02 10.03) = 0.000% HN THR 14 - HA THR 41 14.59 +/- 1.57 0.004% * 0.3478% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - HB THR 10 9.15 +/- 0.63 0.057% * 0.0127% (0.02 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 41 11.98 +/- 0.98 0.012% * 0.0510% (0.06 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 14.41 +/- 0.78 0.004% * 0.1182% (0.15 0.02 0.02) = 0.000% HN VAL 38 - HA THR 14 14.83 +/- 0.78 0.003% * 0.0745% (0.09 0.02 0.02) = 0.000% HN VAL 38 - HB THR 10 13.86 +/- 0.43 0.004% * 0.0495% (0.06 0.02 0.02) = 0.000% HN THR 41 - HB THR 10 15.33 +/- 0.54 0.002% * 0.0786% (0.10 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1907 (3.85, 4.52, 59.99 ppm): 36 chemical-shift based assignments, quality = 0.245, support = 3.25, residual support = 24.1: O HB THR 41 - HA THR 41 2.81 +/- 0.07 97.140% * 90.9928% (0.25 3.25 24.15) = 99.992% kept HB3 SER 45 - HA THR 41 5.95 +/- 1.20 1.904% * 0.1643% (0.07 0.02 2.43) = 0.004% HA VAL 39 - HA THR 41 6.63 +/- 0.35 0.578% * 0.4775% (0.21 0.02 31.73) = 0.003% HD2 PRO 17 - HA THR 14 8.54 +/- 0.35 0.129% * 0.3861% (0.17 0.02 0.02) = 0.001% HD2 PRO 17 - HB THR 10 8.86 +/- 0.89 0.142% * 0.2566% (0.11 0.02 0.02) = 0.000% QB SER 95 - HA THR 41 13.56 +/- 2.04 0.013% * 0.5603% (0.25 0.02 0.02) = 0.000% HA VAL 39 - HA THR 14 10.82 +/- 0.77 0.033% * 0.1793% (0.08 0.02 0.02) = 0.000% QB SER 103 - HA THR 41 17.44 +/- 3.35 0.004% * 0.9831% (0.43 0.02 0.02) = 0.000% HB THR 41 - HA THR 14 13.22 +/- 1.70 0.011% * 0.2105% (0.09 0.02 0.02) = 0.000% HA VAL 39 - HB THR 10 11.91 +/- 0.44 0.017% * 0.1192% (0.05 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 41 18.30 +/- 0.80 0.001% * 0.8139% (0.36 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 20.80 +/- 6.28 0.003% * 0.3693% (0.16 0.02 0.02) = 0.000% HA LEU 31 - HA THR 41 15.11 +/- 1.15 0.005% * 0.1643% (0.07 0.02 0.02) = 0.000% HB THR 41 - HB THR 10 14.77 +/- 1.69 0.005% * 0.1399% (0.06 0.02 0.02) = 0.000% HD2 PRO 17 - HA THR 41 20.64 +/- 0.82 0.001% * 1.0278% (0.45 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 19.50 +/- 2.11 0.001% * 0.2105% (0.09 0.02 0.02) = 0.000% HA LEU 31 - HB THR 10 15.88 +/- 0.36 0.003% * 0.0410% (0.02 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 17.11 +/- 0.87 0.002% * 0.0617% (0.03 0.02 0.02) = 0.000% HA1 GLY 64 - HB THR 10 20.85 +/- 0.35 0.001% * 0.2032% (0.09 0.02 0.02) = 0.000% QB SER 95 - HB THR 10 21.36 +/- 1.91 0.001% * 0.1399% (0.06 0.02 0.02) = 0.000% QB SER 103 - HB THR 10 25.07 +/- 4.11 0.000% * 0.2454% (0.11 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 21.67 +/- 0.77 0.000% * 0.1643% (0.07 0.02 0.02) = 0.000% HA LEU 68 - HB THR 10 17.62 +/- 0.38 0.002% * 0.0410% (0.02 0.02 0.02) = 0.000% HB3 SER 45 - HB THR 10 17.84 +/- 0.58 0.002% * 0.0410% (0.02 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 25.88 +/- 0.58 0.000% * 0.3057% (0.13 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 25.46 +/- 1.39 0.000% * 0.2371% (0.10 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 20.38 +/- 0.69 0.001% * 0.0617% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 31.94 +/- 5.41 0.000% * 0.2961% (0.13 0.02 0.02) = 0.000% HB3 SER 67 - HB THR 10 22.73 +/- 0.79 0.000% * 0.0592% (0.03 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 32.87 +/- 8.02 0.000% * 0.1112% (0.05 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 24.37 +/- 0.62 0.000% * 0.0617% (0.03 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 29.35 +/- 0.99 0.000% * 0.0891% (0.04 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 41.53 +/- 5.73 0.000% * 0.4378% (0.19 0.02 0.02) = 0.000% HA1 GLY 108 - HB THR 10 37.24 +/- 6.34 0.000% * 0.0739% (0.03 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 42.56 +/- 7.33 0.000% * 0.1645% (0.07 0.02 0.02) = 0.000% QB SER 113 - HB THR 10 46.42 +/- 6.46 0.000% * 0.1093% (0.05 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1908 (0.96, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.116, support = 3.59, residual support = 24.1: O QG2 THR 41 - HA THR 41 3.00 +/- 0.24 99.396% * 92.5068% (0.12 3.59 24.15) = 99.993% kept QG2 VAL 43 - HA THR 41 7.42 +/- 0.43 0.491% * 1.3355% (0.30 0.02 0.02) = 0.007% HG LEU 57 - HB THR 10 12.68 +/- 0.74 0.021% * 0.3939% (0.09 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 14 11.86 +/- 1.35 0.035% * 0.1934% (0.04 0.02 0.02) = 0.000% QG2 VAL 43 - HB THR 10 12.84 +/- 0.38 0.017% * 0.3334% (0.08 0.02 0.02) = 0.000% QG2 VAL 43 - HA THR 14 15.00 +/- 0.64 0.007% * 0.5017% (0.11 0.02 0.02) = 0.000% QG2 THR 41 - HB THR 10 12.44 +/- 1.57 0.027% * 0.1285% (0.03 0.02 0.02) = 0.000% HG LEU 57 - HA THR 41 21.58 +/- 0.73 0.001% * 1.5777% (0.36 0.02 0.02) = 0.000% HG LEU 57 - HA THR 14 19.05 +/- 0.59 0.002% * 0.5926% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB THR 10 18.16 +/- 0.43 0.002% * 0.3742% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 41 28.47 +/- 0.61 0.000% * 1.4991% (0.34 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 26.02 +/- 0.69 0.000% * 0.5631% (0.13 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1909 (8.03, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1910 (8.89, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (4.43, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1912 (8.89, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1913 (7.72, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.17, residual support = 23.2: O HN VAL 43 - HA THR 42 2.24 +/- 0.05 100.000% * 99.8947% (0.60 5.17 23.18) = 100.000% kept HN LEU 7 - HA THR 42 18.24 +/- 0.64 0.000% * 0.1053% (0.16 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1915 (0.96, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 41 - QG2 THR 41 Peak unassigned. Peak 1917 (7.72, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1918 (7.33, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1919 (4.52, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1920 (3.85, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1921 (4.86, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1922 (8.64, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1923 (2.84, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1924 (2.42, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1925 (2.21, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1926 (1.75, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1928 (5.09, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1929 (0.98, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1930 (1.77, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (0.97, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1933 (1.01, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 3.87, residual support = 30.9: O QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 99.694% * 98.3988% (0.46 3.87 30.92) = 99.999% kept QG2 THR 62 - HB VAL 43 6.87 +/- 1.06 0.140% * 0.4031% (0.36 0.02 0.02) = 0.001% QG2 THR 41 - HB VAL 43 6.31 +/- 0.56 0.158% * 0.1628% (0.15 0.02 0.02) = 0.000% QG1 VAL 38 - HB VAL 43 10.92 +/- 0.47 0.006% * 0.5263% (0.47 0.02 0.02) = 0.000% QG2 THR 106 - HB VAL 43 25.95 +/- 5.91 0.003% * 0.5090% (0.46 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.97, 2.08, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 3.61, residual support = 30.9: O QG2 VAL 43 - HB VAL 43 2.11 +/- 0.01 99.845% * 99.1750% (0.44 3.61 30.92) = 100.000% kept QG2 THR 41 - HB VAL 43 6.31 +/- 0.56 0.155% * 0.3133% (0.25 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 43 16.50 +/- 1.07 0.000% * 0.2670% (0.21 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 22.61 +/- 0.85 0.000% * 0.2448% (0.19 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1935 (1.76, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1937 (4.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (3.88, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1940 (7.25, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1941 (8.02, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1942 (8.90, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 5.25, residual support = 40.7: HN ASP- 44 - HB VAL 43 3.90 +/- 0.25 98.244% * 99.3212% (0.47 5.25 40.74) = 99.998% kept HN LEU 35 - HB VAL 43 7.79 +/- 0.50 1.717% * 0.0845% (0.11 0.02 3.66) = 0.001% HN LYS+ 92 - HB VAL 43 17.16 +/- 1.03 0.016% * 0.3038% (0.38 0.02 0.02) = 0.000% HN PHE 91 - HB VAL 43 16.43 +/- 0.85 0.021% * 0.0665% (0.08 0.02 0.02) = 0.000% HN LYS+ 109 - HB VAL 43 37.83 +/- 8.50 0.002% * 0.0946% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HB VAL 43 52.89 +/- 8.57 0.000% * 0.1294% (0.16 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.424, support = 5.04, residual support = 30.9: O HN VAL 43 - HB VAL 43 3.01 +/- 0.65 99.995% * 99.8492% (0.42 5.04 30.92) = 100.000% kept HN LEU 7 - HB VAL 43 17.16 +/- 0.48 0.005% * 0.1508% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1945 (7.33, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1946 (8.90, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1947 (8.90, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1948 (8.03, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1949 (8.04, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1950 (7.71, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1951 (7.33, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1953 (2.61, 2.69, 40.90 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QE LYS+ 99 - HB2 ASP- 44 12.23 +/- 4.13 28.923% * 15.6534% (0.84 0.02 0.02) = 43.019% HE2 LYS+ 32 - HB2 ASP- 44 9.77 +/- 1.20 42.687% * 6.8029% (0.36 0.02 0.02) = 27.593% QB ASN 29 - HB2 ASP- 44 12.10 +/- 0.54 12.101% * 15.9696% (0.86 0.02 0.02) = 18.361% HB3 ASP- 93 - HB2 ASP- 44 13.97 +/- 2.62 9.847% * 6.8029% (0.36 0.02 0.02) = 6.365% QB MET 102 - HB2 ASP- 44 17.23 +/- 4.37 4.745% * 7.4188% (0.40 0.02 0.02) = 3.345% HB3 HIS 80 - HB2 ASP- 44 17.88 +/- 0.19 1.159% * 8.0546% (0.43 0.02 0.02) = 0.887% HB3 ASP- 70 - HB2 ASP- 44 24.37 +/- 1.23 0.193% * 8.0546% (0.43 0.02 0.02) = 0.148% HB3 ASP- 6 - HB2 ASP- 44 27.38 +/- 0.43 0.089% * 15.2754% (0.82 0.02 0.02) = 0.129% HB3 TYR 5 - HB2 ASP- 44 24.11 +/- 0.47 0.193% * 4.6009% (0.25 0.02 0.02) = 0.084% HB3 ASP- 75 - HB2 ASP- 44 28.99 +/- 0.59 0.064% * 11.3667% (0.61 0.02 0.02) = 0.069% Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.312, support = 0.0171, residual support = 22.4: HB2 MET 46 - HB2 ASP- 44 6.59 +/- 0.28 73.981% * 11.2995% (0.36 0.02 26.18) = 85.617% kept HB3 GLU- 36 - HB2 ASP- 44 8.14 +/- 0.47 21.343% * 4.8135% (0.16 0.02 0.02) = 10.522% QB GLU- 94 - HB2 ASP- 44 11.73 +/- 1.82 4.457% * 7.6419% (0.25 0.02 0.02) = 3.489% HB2 LEU 71 - HB2 ASP- 44 20.46 +/- 0.72 0.087% * 27.2419% (0.88 0.02 0.02) = 0.243% HB3 GLU- 19 - HB2 ASP- 44 25.54 +/- 0.50 0.022% * 25.3720% (0.82 0.02 0.02) = 0.057% HB2 LYS+ 66 - HB2 ASP- 44 22.54 +/- 0.62 0.048% * 5.4393% (0.18 0.02 0.02) = 0.027% HB3 GLN 56 - HB2 ASP- 44 26.85 +/- 0.30 0.016% * 13.3785% (0.43 0.02 0.02) = 0.023% HG3 PRO 23 - HB2 ASP- 44 22.69 +/- 0.66 0.045% * 4.8135% (0.16 0.02 0.02) = 0.022% Distance limit 5.10 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.25, residual support = 39.6: O HA ASP- 44 - HB3 ASP- 44 2.91 +/- 0.10 99.965% * 98.6087% (0.88 3.25 39.56) = 100.000% kept HA THR 62 - HB3 ASP- 44 11.62 +/- 0.70 0.027% * 0.2518% (0.36 0.02 0.02) = 0.000% HA MET 102 - HB3 ASP- 44 19.42 +/- 4.99 0.004% * 0.3468% (0.50 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 44 19.59 +/- 0.84 0.001% * 0.4448% (0.64 0.02 0.02) = 0.000% T HA ASP- 90 - HB3 ASP- 44 19.65 +/- 1.09 0.001% * 0.1703% (0.25 0.02 0.02) = 0.000% HA THR 14 - HB3 ASP- 44 20.40 +/- 0.62 0.001% * 0.0945% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 24.99 +/- 0.30 0.000% * 0.0829% (0.12 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 39.6: O HA ASP- 44 - HB2 ASP- 44 2.79 +/- 0.16 99.973% * 98.4739% (0.88 2.96 39.56) = 100.000% kept HA THR 62 - HB2 ASP- 44 11.82 +/- 0.60 0.019% * 0.2763% (0.36 0.02 0.02) = 0.000% HA MET 102 - HB2 ASP- 44 19.61 +/- 4.92 0.006% * 0.3804% (0.50 0.02 0.02) = 0.000% HA ALA 13 - HB2 ASP- 44 19.63 +/- 0.71 0.001% * 0.4879% (0.64 0.02 0.02) = 0.000% HA ASP- 90 - HB2 ASP- 44 19.26 +/- 0.92 0.001% * 0.1868% (0.25 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 44 20.72 +/- 0.59 0.001% * 0.1037% (0.14 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 25.54 +/- 0.23 0.000% * 0.0909% (0.12 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.31, residual support = 39.6: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.999% * 99.0523% (0.86 3.31 39.56) = 100.000% kept HB2 ASP- 93 - HB3 ASP- 44 14.72 +/- 2.79 0.001% * 0.5376% (0.77 0.02 0.02) = 0.000% HB3 PHE 51 - HB3 ASP- 44 22.54 +/- 0.24 0.000% * 0.3016% (0.43 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 28.55 +/- 0.77 0.000% * 0.1085% (0.16 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.751, support = 4.71, residual support = 39.6: O HN ASP- 44 - HA ASP- 44 2.74 +/- 0.01 99.996% * 99.2976% (0.75 4.71 39.56) = 100.000% kept HN LYS+ 92 - HA ASP- 44 15.87 +/- 1.02 0.003% * 0.2557% (0.46 0.02 0.02) = 0.000% HN LYS+ 109 - HA ASP- 44 36.74 +/- 8.95 0.000% * 0.2366% (0.42 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 24.16 +/- 0.44 0.000% * 0.1351% (0.24 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 51.33 +/- 9.20 0.000% * 0.0750% (0.13 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 5.71, residual support = 45.4: HN SER 45 - HB2 ASP- 44 3.61 +/- 0.24 99.731% * 99.2981% (0.54 5.71 45.38) = 99.999% kept HN LEU 37 - HB2 ASP- 44 11.29 +/- 0.56 0.120% * 0.5424% (0.84 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASP- 44 10.88 +/- 0.48 0.149% * 0.1594% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 4.85, residual support = 39.6: O HN ASP- 44 - HB2 ASP- 44 3.19 +/- 0.39 99.961% * 99.2668% (0.88 4.85 39.56) = 100.000% kept HN LYS+ 92 - HB2 ASP- 44 16.07 +/- 1.07 0.008% * 0.3282% (0.71 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 44 13.23 +/- 0.48 0.022% * 0.0913% (0.20 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 44 15.98 +/- 0.86 0.008% * 0.0718% (0.16 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 35.73 +/- 8.39 0.001% * 0.1022% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 50.15 +/- 8.77 0.000% * 0.1398% (0.30 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.46, residual support = 39.6: O HN ASP- 44 - HB3 ASP- 44 2.18 +/- 0.28 99.994% * 99.3470% (0.88 5.46 39.56) = 100.000% kept HN LEU 35 - HB3 ASP- 44 12.14 +/- 0.53 0.004% * 0.0813% (0.20 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 ASP- 44 16.79 +/- 1.13 0.001% * 0.2923% (0.71 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 44 16.40 +/- 1.01 0.001% * 0.0639% (0.16 0.02 0.02) = 0.000% HN LYS+ 109 - HB3 ASP- 44 35.47 +/- 8.38 0.000% * 0.0910% (0.22 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 50.03 +/- 8.69 0.000% * 0.1245% (0.30 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASP- 90 - HB3 ASP- 44 18.16 +/- 1.15 30.598% * 22.8959% (0.74 0.02 0.02) = 46.344% HN ASP- 93 - HB3 ASP- 44 16.45 +/- 1.99 55.953% * 9.3503% (0.30 0.02 0.02) = 34.609% HN ASP- 52 - HB3 ASP- 44 24.76 +/- 0.22 4.915% * 27.3505% (0.88 0.02 0.02) = 8.893% HN ASP- 70 - HB3 ASP- 44 23.55 +/- 0.77 6.907% * 16.6259% (0.54 0.02 0.02) = 7.597% HN THR 111 - HB3 ASP- 44 41.28 +/- 8.66 1.626% * 23.7774% (0.77 0.02 0.02) = 2.558% Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.819, support = 6.39, residual support = 45.4: HN SER 45 - HB3 ASP- 44 3.38 +/- 0.27 99.623% * 99.4786% (0.82 6.39 45.38) = 99.999% kept HN GLU- 36 - HB3 ASP- 44 9.79 +/- 0.46 0.203% * 0.3305% (0.87 0.02 0.02) = 0.001% HN LEU 37 - HB3 ASP- 44 10.05 +/- 0.49 0.174% * 0.1909% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1969 (4.53, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1970 (1.22, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1971 (0.96, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1972 (0.84, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1973 (1.21, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1974 (0.89, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1975 (1.00, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1976 (0.84, 4.53, 57.40 ppm): 22 chemical-shift based assignments, quality = 0.554, support = 2.19, residual support = 11.4: QG1 VAL 84 - HA SER 45 4.28 +/- 0.78 38.107% * 71.6721% (0.86 3.38 17.61) = 64.633% kept QG2 VAL 84 - HA SER 45 4.01 +/- 0.99 60.452% * 24.7132% (0.99 1.01 17.61) = 35.354% QG2 VAL 39 - HA SER 45 7.14 +/- 0.42 1.051% * 0.4508% (0.91 0.02 0.02) = 0.011% QG2 ILE 9 - HA SER 45 11.86 +/- 0.22 0.047% * 0.4379% (0.89 0.02 0.02) = 0.000% QG2 ILE 79 - HA SER 45 12.96 +/- 0.45 0.028% * 0.4872% (0.99 0.02 0.02) = 0.000% QD2 LEU 37 - HA SER 45 12.21 +/- 1.43 0.054% * 0.2189% (0.44 0.02 0.02) = 0.000% QD1 ILE 9 - HA SER 45 13.96 +/- 0.58 0.018% * 0.3910% (0.79 0.02 0.02) = 0.000% QD2 LEU 61 - HA SER 45 11.88 +/- 0.73 0.051% * 0.1358% (0.27 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 100 12.88 +/- 2.42 0.070% * 0.0794% (0.16 0.02 0.02) = 0.000% QG2 VAL 84 - HA TYR 100 13.93 +/- 2.17 0.049% * 0.0860% (0.17 0.02 0.02) = 0.000% QD1 LEU 68 - HA SER 45 15.89 +/- 0.37 0.008% * 0.2569% (0.52 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 100 14.22 +/- 1.81 0.026% * 0.0746% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HA SER 45 19.48 +/- 0.66 0.002% * 0.4619% (0.94 0.02 0.02) = 0.000% QD1 LEU 50 - HA SER 45 16.21 +/- 0.26 0.007% * 0.0966% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HA TYR 100 16.41 +/- 2.94 0.012% * 0.0385% (0.08 0.02 0.02) = 0.000% QG2 ILE 9 - HA TYR 100 17.90 +/- 2.24 0.006% * 0.0771% (0.16 0.02 0.02) = 0.000% QD1 ILE 9 - HA TYR 100 19.92 +/- 2.23 0.003% * 0.0688% (0.14 0.02 0.02) = 0.000% QG2 ILE 79 - HA TYR 100 20.65 +/- 2.33 0.002% * 0.0858% (0.17 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 21.92 +/- 3.52 0.003% * 0.0239% (0.05 0.02 0.02) = 0.000% QD1 LEU 68 - HA TYR 100 24.12 +/- 3.71 0.001% * 0.0452% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 30.79 +/- 5.62 0.001% * 0.0813% (0.16 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 25.23 +/- 2.91 0.001% * 0.0170% (0.03 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 4 structures by 0.09 A, kept. Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1979 (7.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1980 (8.64, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1981 (7.33, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1982 (7.77, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1983 (8.31, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1984 (8.64, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.84, residual support = 66.2: O HN MET 46 - HA SER 45 2.98 +/- 0.10 99.801% * 99.6594% (0.98 5.84 66.21) = 100.000% kept QE PHE 91 - HA SER 45 8.97 +/- 0.98 0.172% * 0.0466% (0.13 0.02 0.02) = 0.000% HN ASP- 63 - HA SER 45 13.91 +/- 0.40 0.010% * 0.0858% (0.25 0.02 0.02) = 0.000% HN MET 46 - HA TYR 100 16.37 +/- 3.11 0.007% * 0.0600% (0.17 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 17.88 +/- 0.85 0.002% * 0.1062% (0.31 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 26.25 +/- 5.90 0.004% * 0.0151% (0.04 0.02 0.02) = 0.000% QD PHE 16 - HA TYR 100 20.55 +/- 3.89 0.002% * 0.0187% (0.05 0.02 0.02) = 0.000% QE PHE 91 - HA TYR 100 18.06 +/- 2.12 0.003% * 0.0082% (0.02 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.44, residual support = 28.3: O HN SER 45 - HA SER 45 2.87 +/- 0.02 99.928% * 99.2329% (0.99 5.44 28.34) = 100.000% kept HN GLU- 36 - HA SER 45 10.79 +/- 0.17 0.036% * 0.2925% (0.79 0.02 0.02) = 0.000% HN LEU 37 - HA SER 45 12.04 +/- 0.19 0.019% * 0.3051% (0.83 0.02 0.02) = 0.000% HN SER 45 - HA TYR 100 15.18 +/- 3.35 0.013% * 0.0642% (0.17 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 18.98 +/- 3.62 0.002% * 0.0537% (0.15 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 19.52 +/- 3.39 0.002% * 0.0515% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.3, residual support = 123.1: O HN MET 46 - HB2 MET 46 2.48 +/- 0.11 100.000% *100.0000% (0.66 7.30 123.15) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.531, support = 6.38, residual support = 66.1: HN SER 45 - HB3 MET 46 4.52 +/- 0.24 73.069% * 99.4780% (0.53 6.38 66.21) = 99.884% kept HN GLU- 36 - HB3 MET 46 5.49 +/- 0.26 23.326% * 0.3309% (0.56 0.02 0.02) = 0.106% HN LEU 37 - HB3 MET 46 7.50 +/- 0.30 3.605% * 0.1911% (0.33 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.46, residual support = 66.2: HN SER 45 - HB2 MET 46 3.23 +/- 0.15 96.428% * 99.3260% (0.55 5.46 66.21) = 99.984% kept HN GLU- 36 - HB2 MET 46 5.87 +/- 0.20 2.799% * 0.5107% (0.77 0.02 0.02) = 0.015% HN LEU 37 - HB2 MET 46 7.30 +/- 0.26 0.774% * 0.1633% (0.24 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.92, residual support = 86.4: HN ARG+ 47 - HB2 MET 46 4.39 +/- 0.04 100.000% *100.0000% (0.79 6.92 86.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.6, residual support = 86.4: HN ARG+ 47 - HB3 MET 46 3.59 +/- 0.11 100.000% *100.0000% (0.52 7.60 86.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 8.01, residual support = 123.1: O HN MET 46 - HB3 MET 46 3.02 +/- 0.09 100.000% *100.0000% (0.48 8.01 123.15) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 6.69, residual support = 123.1: HN MET 46 - HG2 MET 46 4.54 +/- 0.09 95.465% * 99.7912% (0.70 6.69 123.15) = 99.998% kept QE PHE 91 - HG2 MET 46 7.91 +/- 0.85 4.162% * 0.0408% (0.10 0.02 0.02) = 0.002% QD PHE 16 - HG2 MET 46 12.71 +/- 0.86 0.219% * 0.0929% (0.22 0.02 0.02) = 0.000% HN ASP- 63 - HG2 MET 46 13.34 +/- 0.46 0.154% * 0.0751% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.704, support = 2.72, residual support = 13.4: HN VAL 82 - HG2 MET 46 3.55 +/- 1.04 96.420% * 97.9320% (0.70 2.72 13.39) = 99.994% kept HN THR 85 - HG2 MET 46 6.95 +/- 0.46 3.347% * 0.1273% (0.12 0.02 0.02) = 0.005% HN LEU 61 - HG2 MET 46 11.10 +/- 0.77 0.181% * 0.6709% (0.66 0.02 0.02) = 0.001% HN LEU 57 - HG2 MET 46 17.71 +/- 1.09 0.011% * 0.4702% (0.46 0.02 0.02) = 0.000% HN GLU- 19 - HG2 MET 46 15.17 +/- 0.36 0.040% * 0.1121% (0.11 0.02 0.02) = 0.000% HN MET 1 - HG2 MET 46 31.24 +/- 1.27 0.001% * 0.6875% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.92, residual support = 86.4: HN ARG+ 47 - HG2 MET 46 3.40 +/- 0.95 100.000% *100.0000% (0.71 6.92 86.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.761, support = 2.72, residual support = 13.4: HN VAL 82 - HA MET 46 3.98 +/- 0.05 99.720% * 97.2368% (0.76 2.72 13.39) = 99.998% kept HN LEU 61 - HA MET 46 10.82 +/- 0.34 0.252% * 0.8544% (0.91 0.02 0.02) = 0.002% HN LEU 57 - HA MET 46 17.51 +/- 0.39 0.014% * 0.7680% (0.82 0.02 0.02) = 0.000% HN GLU- 19 - HA MET 46 17.45 +/- 0.34 0.014% * 0.2921% (0.31 0.02 0.02) = 0.000% HN MET 1 - HA MET 46 33.14 +/- 1.12 0.000% * 0.8487% (0.90 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.66, residual support = 86.4: O HN ARG+ 47 - HA MET 46 2.29 +/- 0.03 100.000% *100.0000% (0.91 6.66 86.41) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 4.93, residual support = 19.6: HA VAL 43 - HB3 MET 46 2.24 +/- 0.15 99.999% * 99.6093% (0.57 4.93 19.64) = 100.000% kept HA2 GLY 59 - HB3 MET 46 14.85 +/- 0.46 0.001% * 0.3907% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.349, support = 6.22, residual support = 86.3: HD3 ARG+ 47 - HB3 MET 46 4.91 +/- 0.10 87.878% * 98.2583% (0.35 6.22 86.41) = 99.929% kept HE3 LYS+ 32 - HB3 MET 46 7.70 +/- 1.23 11.220% * 0.5163% (0.57 0.02 0.02) = 0.067% HB3 PHE 91 - HB3 MET 46 11.35 +/- 0.64 0.610% * 0.4672% (0.52 0.02 0.02) = 0.003% T HG2 MET 26 - HB3 MET 46 13.85 +/- 0.37 0.177% * 0.0804% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 MET 46 17.62 +/- 3.31 0.076% * 0.1448% (0.16 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 MET 46 20.36 +/- 0.37 0.018% * 0.4171% (0.46 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 46 19.90 +/- 0.62 0.021% * 0.1160% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.434, support = 0.0197, residual support = 0.0197: HE2 LYS+ 32 - HB3 MET 46 6.99 +/- 0.94 98.423% * 18.3124% (0.44 0.02 0.02) = 98.489% kept QB MET 102 - HB3 MET 46 18.60 +/- 3.34 0.819% * 17.4000% (0.42 0.02 0.02) = 0.779% QB ASP- 105 - HB3 MET 46 24.34 +/- 4.31 0.367% * 22.1197% (0.53 0.02 0.02) = 0.444% HB3 ASP- 70 - HB3 MET 46 19.79 +/- 0.97 0.255% * 16.4597% (0.40 0.02 0.02) = 0.229% HB2 ASP- 75 - HB3 MET 46 22.10 +/- 0.52 0.130% * 7.3958% (0.18 0.02 0.02) = 0.052% QB ASP- 112 - HB3 MET 46 41.69 +/- 5.93 0.006% * 18.3124% (0.44 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 19 structures by 1.50 A, eliminated. Peak unassigned. Peak 2001 (0.97, 1.81, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.532, support = 3.39, residual support = 19.6: QG2 VAL 43 - HB3 MET 46 2.75 +/- 0.33 84.714% * 99.1218% (0.53 3.39 19.64) = 99.939% kept QG2 THR 41 - HB3 MET 46 4.26 +/- 1.47 15.281% * 0.3335% (0.30 0.02 7.26) = 0.061% HG LEU 57 - HB3 MET 46 14.51 +/- 0.50 0.005% * 0.2842% (0.26 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 MET 46 21.96 +/- 0.57 0.000% * 0.2606% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.542, support = 1.47, residual support = 3.45: QG2 VAL 39 - HB3 MET 46 4.62 +/- 0.44 65.202% * 90.8120% (0.55 1.48 3.48) = 99.349% kept QG1 VAL 84 - HB3 MET 46 5.98 +/- 0.62 15.918% * 1.1619% (0.52 0.02 19.27) = 0.310% QG2 VAL 84 - HB3 MET 46 6.70 +/- 0.38 7.525% * 1.2926% (0.57 0.02 19.27) = 0.163% QG2 ILE 9 - HB3 MET 46 7.50 +/- 0.25 3.762% * 1.1959% (0.53 0.02 0.02) = 0.075% QG2 ILE 79 - HB3 MET 46 8.31 +/- 0.45 2.109% * 1.2840% (0.57 0.02 0.02) = 0.045% QD1 ILE 9 - HB3 MET 46 9.29 +/- 0.63 1.140% * 1.0821% (0.48 0.02 0.02) = 0.021% QD2 LEU 37 - HB3 MET 46 8.78 +/- 1.05 1.892% * 0.6306% (0.28 0.02 0.02) = 0.020% QD2 LEU 61 - HB3 MET 46 8.55 +/- 0.80 1.878% * 0.3230% (0.14 0.02 0.02) = 0.010% QD1 LEU 68 - HB3 MET 46 11.40 +/- 0.34 0.316% * 0.7335% (0.33 0.02 0.02) = 0.004% HG LEU 71 - HB3 MET 46 15.28 +/- 0.64 0.055% * 1.1959% (0.53 0.02 0.02) = 0.001% QD1 LEU 50 - HB3 MET 46 12.23 +/- 0.38 0.202% * 0.2884% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 4.06, residual support = 12.2: QD1 ILE 48 - HB3 MET 46 2.74 +/- 0.38 99.963% * 99.4515% (0.58 4.06 12.18) = 100.000% kept QD1 LEU 31 - HB3 MET 46 10.82 +/- 0.26 0.035% * 0.4729% (0.56 0.02 0.02) = 0.000% QB ALA 24 - HB3 MET 46 17.32 +/- 0.22 0.002% * 0.0756% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 3.35, residual support = 19.6: HA VAL 43 - HB2 MET 46 1.97 +/- 0.15 100.000% * 99.5084% (0.73 3.35 19.64) = 100.000% kept HA2 GLY 59 - HB2 MET 46 16.43 +/- 0.46 0.000% * 0.4916% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 0.0194, residual support = 0.0194: HE2 LYS+ 32 - HB2 MET 46 7.61 +/- 1.06 96.896% * 18.3124% (0.61 0.02 0.02) = 96.972% kept QB MET 102 - HB2 MET 46 17.62 +/- 3.35 2.008% * 17.4000% (0.58 0.02 0.02) = 1.909% QB ASP- 105 - HB2 MET 46 23.58 +/- 4.07 0.663% * 22.1197% (0.73 0.02 0.02) = 0.801% HB3 ASP- 70 - HB2 MET 46 21.27 +/- 1.01 0.272% * 16.4597% (0.55 0.02 0.02) = 0.245% HB2 ASP- 75 - HB2 MET 46 23.55 +/- 0.55 0.150% * 7.3958% (0.24 0.02 0.02) = 0.060% QB ASP- 112 - HB2 MET 46 40.94 +/- 5.84 0.012% * 18.3124% (0.61 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 2006 (0.97, 1.96, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 1.96, residual support = 4.99: QG2 THR 41 - HB2 MET 46 3.02 +/- 1.54 74.453% * 42.8492% (0.61 2.86 7.26) = 68.674% kept QG2 VAL 43 - HB2 MET 46 3.26 +/- 0.25 25.546% * 56.9658% (0.79 2.91 19.64) = 31.326% HG LEU 57 - HB2 MET 46 16.07 +/- 0.50 0.001% * 0.0977% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 MET 46 23.61 +/- 0.56 0.000% * 0.0873% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.21 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.605, support = 1.5, residual support = 3.47: QG2 VAL 39 - HB2 MET 46 4.03 +/- 0.45 81.780% * 90.5266% (0.61 1.50 3.48) = 99.722% kept QG1 VAL 84 - HB2 MET 46 6.02 +/- 0.53 8.953% * 1.0849% (0.55 0.02 19.27) = 0.131% QG2 VAL 84 - HB2 MET 46 6.60 +/- 0.47 4.713% * 1.4940% (0.75 0.02 19.27) = 0.095% QG2 ILE 9 - HB2 MET 46 8.15 +/- 0.23 1.321% * 1.1469% (0.58 0.02 0.02) = 0.020% QG2 ILE 79 - HB2 MET 46 9.47 +/- 0.43 0.557% * 1.5242% (0.77 0.02 0.02) = 0.011% QD2 LEU 37 - HB2 MET 46 8.45 +/- 1.19 1.714% * 0.4391% (0.22 0.02 0.02) = 0.010% QD1 ILE 9 - HB2 MET 46 10.00 +/- 0.62 0.416% * 0.9580% (0.48 0.02 0.02) = 0.005% QD2 LEU 61 - HB2 MET 46 9.99 +/- 0.80 0.423% * 0.7081% (0.36 0.02 0.02) = 0.004% QD1 LEU 68 - HB2 MET 46 12.53 +/- 0.33 0.105% * 0.5387% (0.27 0.02 0.02) = 0.001% T HG LEU 71 - HB2 MET 46 16.78 +/- 0.66 0.018% * 1.5794% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2008 (0.64, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 2.31, residual support = 12.2: QD1 ILE 48 - HB2 MET 46 4.08 +/- 0.38 99.793% * 98.0721% (0.39 2.31 12.18) = 99.999% kept QD1 LEU 31 - HB2 MET 46 11.80 +/- 0.27 0.194% * 0.5950% (0.27 0.02 0.02) = 0.001% QB ALA 24 - HB2 MET 46 18.50 +/- 0.23 0.013% * 1.3330% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.636, support = 4.31, residual support = 123.1: O T HB2 MET 46 - HG2 MET 46 2.72 +/- 0.34 93.560% * 98.1774% (0.64 4.31 123.15) = 99.965% kept HB3 GLU- 36 - HG2 MET 46 4.68 +/- 1.13 6.416% * 0.5065% (0.71 0.02 0.02) = 0.035% HB2 LYS+ 33 - HG2 MET 46 11.36 +/- 0.94 0.019% * 0.4553% (0.64 0.02 0.02) = 0.000% T HG3 PRO 23 - HG2 MET 46 18.58 +/- 0.58 0.001% * 0.5065% (0.71 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 16.30 +/- 0.64 0.003% * 0.1266% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 46 18.70 +/- 0.40 0.001% * 0.2276% (0.32 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 2.49, residual support = 12.2: QD1 ILE 48 - HG2 MET 46 4.25 +/- 0.27 99.707% * 99.1436% (0.66 2.49 12.18) = 99.997% kept QD1 LEU 31 - HG2 MET 46 11.44 +/- 0.42 0.293% * 0.8564% (0.70 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2011 (0.84, 2.23, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.671, support = 1.34, residual support = 3.47: QG2 VAL 39 - HG2 MET 46 2.85 +/- 0.46 94.340% * 89.9736% (0.67 1.35 3.48) = 99.916% kept QG1 VAL 84 - HG2 MET 46 5.90 +/- 1.01 3.029% * 1.2679% (0.64 0.02 19.27) = 0.045% QG2 ILE 9 - HG2 MET 46 6.46 +/- 0.28 0.987% * 1.3050% (0.66 0.02 0.02) = 0.015% QG2 VAL 84 - HG2 MET 46 6.82 +/- 0.58 0.857% * 1.4106% (0.71 0.02 19.27) = 0.014% QG2 ILE 79 - HG2 MET 46 8.10 +/- 0.45 0.270% * 1.4012% (0.70 0.02 0.02) = 0.004% QD1 ILE 9 - HG2 MET 46 8.61 +/- 0.54 0.184% * 1.1808% (0.59 0.02 0.02) = 0.003% QD2 LEU 37 - HG2 MET 46 8.45 +/- 1.12 0.187% * 0.6881% (0.35 0.02 0.02) = 0.002% QD2 LEU 61 - HG2 MET 46 9.68 +/- 0.89 0.106% * 0.3525% (0.18 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 MET 46 12.29 +/- 0.40 0.021% * 0.8004% (0.40 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 MET 46 12.82 +/- 0.63 0.018% * 0.3147% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HG2 MET 46 16.97 +/- 0.72 0.003% * 1.3050% (0.66 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.541, support = 2.42, residual support = 7.24: QG2 THR 41 - HG2 MET 46 3.31 +/- 1.68 81.772% * 98.4374% (0.54 2.43 7.26) = 99.760% kept QG2 VAL 43 - HG2 MET 46 4.48 +/- 0.52 18.215% * 1.0615% (0.71 0.02 19.64) = 0.240% HG LEU 57 - HG2 MET 46 15.17 +/- 1.23 0.012% * 0.2647% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG2 MET 46 22.65 +/- 0.69 0.001% * 0.2363% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 123.1: O T HG2 MET 46 - HA MET 46 2.80 +/- 0.55 99.520% * 98.2780% (0.63 5.27 123.15) = 99.998% kept HG2 GLN 49 - HA MET 46 8.65 +/- 0.83 0.226% * 0.5377% (0.90 0.02 0.02) = 0.001% HG3 GLU- 36 - HA MET 46 8.58 +/- 0.50 0.231% * 0.2432% (0.41 0.02 0.02) = 0.001% QG GLU- 94 - HA MET 46 12.81 +/- 1.87 0.023% * 0.4706% (0.79 0.02 0.02) = 0.000% HG2 PRO 23 - HA MET 46 21.45 +/- 0.33 0.001% * 0.4706% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.98, residual support = 123.1: O T HB2 MET 46 - HA MET 46 2.80 +/- 0.04 99.133% * 98.8805% (0.91 5.98 123.15) = 99.997% kept HB3 GLU- 36 - HA MET 46 6.27 +/- 0.37 0.853% * 0.2974% (0.82 0.02 0.02) = 0.003% HB2 LYS+ 33 - HA MET 46 13.04 +/- 0.40 0.010% * 0.2278% (0.63 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 17.04 +/- 0.64 0.002% * 0.1487% (0.41 0.02 0.02) = 0.000% HG3 PRO 23 - HA MET 46 20.50 +/- 0.31 0.001% * 0.2974% (0.82 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 19.58 +/- 0.32 0.001% * 0.0656% (0.18 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 20.49 +/- 0.33 0.001% * 0.0827% (0.23 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2015 (1.82, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 6.31, residual support = 123.1: O T HB3 MET 46 - HA MET 46 2.99 +/- 0.03 99.665% * 98.8623% (0.90 6.31 123.15) = 99.999% kept HB2 LEU 35 - HA MET 46 8.66 +/- 0.24 0.171% * 0.3101% (0.89 0.02 0.02) = 0.001% HG LEU 35 - HA MET 46 10.09 +/- 0.49 0.071% * 0.3101% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA MET 46 10.84 +/- 0.50 0.047% * 0.2046% (0.59 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 46 11.35 +/- 0.09 0.033% * 0.0579% (0.17 0.02 0.02) = 0.000% HB2 LEU 50 - HA MET 46 13.91 +/- 0.46 0.010% * 0.1664% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 46 16.70 +/- 0.53 0.003% * 0.0885% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2016 (0.97, 5.11, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.478, support = 2.64, residual support = 7.25: QG2 THR 41 - HA MET 46 3.56 +/- 1.93 86.704% * 97.5068% (0.48 2.65 7.26) = 99.797% kept QG2 VAL 43 - HA MET 46 5.25 +/- 0.28 13.278% * 1.2911% (0.84 0.02 19.64) = 0.202% HG LEU 57 - HA MET 46 14.65 +/- 0.54 0.017% * 0.6271% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA MET 46 23.82 +/- 0.58 0.001% * 0.5750% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.37 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 11 chemical-shift based assignments, quality = 0.904, support = 3.99, residual support = 19.2: QG1 VAL 84 - HA MET 46 3.88 +/- 0.68 49.233% * 96.3270% (0.91 4.01 19.27) = 99.507% kept QG2 VAL 39 - HA MET 46 4.16 +/- 0.44 32.356% * 0.4804% (0.91 0.02 3.48) = 0.326% QG2 VAL 84 - HA MET 46 4.61 +/- 0.37 17.319% * 0.4318% (0.82 0.02 19.27) = 0.157% QG2 ILE 9 - HA MET 46 8.25 +/- 0.24 0.511% * 0.4814% (0.91 0.02 0.02) = 0.005% QG2 ILE 79 - HA MET 46 9.56 +/- 0.47 0.223% * 0.4176% (0.79 0.02 0.02) = 0.002% QD1 ILE 9 - HA MET 46 10.50 +/- 0.57 0.128% * 0.4719% (0.89 0.02 0.02) = 0.001% QD2 LEU 37 - HA MET 46 10.30 +/- 0.95 0.143% * 0.3496% (0.66 0.02 0.02) = 0.001% QD1 LEU 68 - HA MET 46 13.62 +/- 0.35 0.026% * 0.3855% (0.73 0.02 0.02) = 0.000% QD1 LEU 50 - HA MET 46 13.62 +/- 0.38 0.027% * 0.1979% (0.37 0.02 0.02) = 0.000% QD1 LEU 7 - HA MET 46 13.33 +/- 0.55 0.029% * 0.1072% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HA MET 46 17.73 +/- 0.65 0.006% * 0.3496% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 7.03, residual support = 123.1: HN MET 46 - HG3 MET 46 4.35 +/- 0.14 98.847% * 99.6259% (0.62 7.03 123.15) = 99.999% kept QD PHE 16 - HB2 GLU- 19 9.44 +/- 0.24 0.968% * 0.0489% (0.11 0.02 0.02) = 0.000% QD PHE 16 - HG3 MET 46 12.73 +/- 0.82 0.177% * 0.0504% (0.11 0.02 0.02) = 0.000% HN MET 46 - HB2 GLU- 19 21.30 +/- 0.32 0.007% * 0.2749% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.23, residual support = 86.4: HN ARG+ 47 - HG3 MET 46 3.65 +/- 0.43 99.993% * 99.6895% (0.54 6.23 86.41) = 100.000% kept HN ARG+ 47 - HB2 GLU- 19 18.69 +/- 0.32 0.007% * 0.3105% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.47, residual support = 207.2: O HA ARG+ 47 - HB2 ARG+ 47 2.94 +/- 0.10 99.914% * 98.3132% (0.60 6.47 207.17) = 100.000% kept HA THR 42 - HB2 ARG+ 47 11.38 +/- 0.48 0.032% * 0.2848% (0.57 0.02 0.02) = 0.000% HA LEU 61 - HB2 ARG+ 47 10.89 +/- 0.77 0.041% * 0.1931% (0.38 0.02 0.02) = 0.000% HA ASP- 15 - HB2 ARG+ 47 14.57 +/- 1.30 0.008% * 0.4696% (0.93 0.02 0.02) = 0.000% HA PRO 17 - HB2 ARG+ 47 15.81 +/- 0.72 0.004% * 0.4532% (0.90 0.02 0.02) = 0.000% HA SER 67 - HB2 ARG+ 47 19.11 +/- 0.67 0.001% * 0.1931% (0.38 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 62.08 +/- 7.42 0.000% * 0.0929% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 4.26, residual support = 207.2: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 99.991% * 96.0118% (0.92 4.26 207.17) = 100.000% kept QG2 THR 10 - HB3 ARG+ 47 9.42 +/- 0.33 0.004% * 0.2841% (0.58 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 ARG+ 47 11.09 +/- 1.25 0.002% * 0.4503% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 12.51 +/- 1.08 0.001% * 0.4483% (0.92 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 13.81 +/- 0.56 0.000% * 0.3121% (0.64 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 14.29 +/- 0.84 0.000% * 0.2211% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 ARG+ 47 16.07 +/- 0.34 0.000% * 0.3795% (0.78 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 16.01 +/- 0.60 0.000% * 0.2939% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 ARG+ 47 17.11 +/- 0.25 0.000% * 0.4074% (0.84 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 16.09 +/- 2.44 0.000% * 0.1402% (0.29 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 61.79 +/- 7.58 0.000% * 0.4194% (0.86 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 65.66 +/- 7.61 0.000% * 0.4453% (0.91 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 58.06 +/- 7.11 0.000% * 0.1868% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2022 (3.00, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 7.11, residual support = 207.2: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.90 +/- 0.20 98.727% * 99.1568% (0.57 7.11 207.17) = 99.999% kept HB3 PHE 91 - HG3 ARG+ 47 6.94 +/- 1.37 1.240% * 0.0583% (0.12 0.02 0.02) = 0.001% HE3 LYS+ 32 - HG3 ARG+ 47 12.28 +/- 1.34 0.025% * 0.1434% (0.29 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG3 ARG+ 47 17.43 +/- 0.64 0.002% * 0.2360% (0.48 0.02 0.02) = 0.000% T HE2 LYS+ 58 - HG3 ARG+ 47 15.97 +/- 0.71 0.004% * 0.1211% (0.25 0.02 0.02) = 0.000% HB2 TYR 100 - HG3 ARG+ 47 20.28 +/- 2.84 0.001% * 0.2844% (0.58 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 2023 (3.08, 1.35, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 4.62, residual support = 207.2: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.73 +/- 0.24 99.239% * 98.6350% (0.57 4.62 207.17) = 99.997% kept HB2 PHE 91 - HG3 ARG+ 47 7.47 +/- 1.37 0.691% * 0.4355% (0.58 0.02 0.02) = 0.003% HB2 ASN 12 - HG3 ARG+ 47 9.63 +/- 0.69 0.069% * 0.4502% (0.60 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG3 ARG+ 47 18.71 +/- 0.86 0.001% * 0.3100% (0.41 0.02 0.02) = 0.000% HB2 TYR 107 - HG3 ARG+ 47 33.18 +/- 7.10 0.000% * 0.1694% (0.22 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2024 (4.64, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 7.22, residual support = 207.2: O T HA ARG+ 47 - HG3 ARG+ 47 2.76 +/- 0.14 99.933% * 98.8302% (0.50 7.22 207.17) = 100.000% kept HA LEU 61 - HG3 ARG+ 47 9.85 +/- 0.37 0.050% * 0.1989% (0.36 0.02 0.02) = 0.000% HA THR 42 - HG3 ARG+ 47 12.38 +/- 0.25 0.013% * 0.1348% (0.25 0.02 0.02) = 0.000% T HA ASP- 15 - HG3 ARG+ 47 16.96 +/- 1.32 0.002% * 0.3102% (0.57 0.02 0.02) = 0.000% HA PRO 17 - HG3 ARG+ 47 18.23 +/- 0.85 0.001% * 0.3272% (0.60 0.02 0.02) = 0.000% HA SER 67 - HG3 ARG+ 47 18.97 +/- 0.46 0.001% * 0.1989% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 7.46, residual support = 207.2: T HA ARG+ 47 - HD3 ARG+ 47 2.25 +/- 0.32 99.970% * 98.8672% (0.71 7.46 207.17) = 100.000% kept HA THR 42 - HD3 ARG+ 47 9.84 +/- 0.23 0.020% * 0.1305% (0.35 0.02 0.02) = 0.000% HA LEU 61 - HD3 ARG+ 47 11.12 +/- 0.56 0.008% * 0.1926% (0.52 0.02 0.02) = 0.000% T HA ASP- 15 - HD3 ARG+ 47 17.13 +/- 1.24 0.001% * 0.3003% (0.81 0.02 0.02) = 0.000% HA PRO 17 - HD3 ARG+ 47 18.38 +/- 0.75 0.000% * 0.3168% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD3 ARG+ 47 19.24 +/- 0.59 0.000% * 0.1926% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: HA GLN 49 - HD3 ARG+ 47 8.82 +/- 0.26 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.32 A, eliminated. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.86, residual support = 207.2: T HA ARG+ 47 - HD2 ARG+ 47 2.86 +/- 0.73 99.897% * 98.5642% (0.71 5.86 207.17) = 100.000% kept HA THR 42 - HD2 ARG+ 47 10.73 +/- 0.61 0.058% * 0.1654% (0.35 0.02 0.02) = 0.000% HA LEU 61 - HD2 ARG+ 47 11.22 +/- 1.08 0.036% * 0.2441% (0.52 0.02 0.02) = 0.000% T HA ASP- 15 - HD2 ARG+ 47 17.55 +/- 1.33 0.004% * 0.3807% (0.81 0.02 0.02) = 0.000% HA PRO 17 - HD2 ARG+ 47 18.98 +/- 0.76 0.002% * 0.4015% (0.85 0.02 0.02) = 0.000% HA SER 67 - HD2 ARG+ 47 19.70 +/- 1.30 0.001% * 0.2441% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 0.02: T HA GLN 49 - HD2 ARG+ 47 9.03 +/- 0.67 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.53 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 6.4, residual support = 207.2: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.79 +/- 0.18 99.876% * 97.7623% (0.85 6.41 207.17) = 100.000% kept HB3 GLN 49 - HD3 ARG+ 47 9.32 +/- 0.31 0.081% * 0.1852% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HD3 ARG+ 47 11.75 +/- 0.17 0.019% * 0.2395% (0.67 0.02 0.02) = 0.000% HB2 LEU 57 - HD3 ARG+ 47 13.68 +/- 0.56 0.008% * 0.2946% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 ARG+ 47 14.85 +/- 0.66 0.005% * 0.2370% (0.66 0.02 0.02) = 0.000% QD LYS+ 58 - HD3 ARG+ 47 15.82 +/- 0.40 0.003% * 0.3046% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 34 - HD3 ARG+ 47 17.21 +/- 0.42 0.002% * 0.2818% (0.79 0.02 0.02) = 0.000% HB3 LEU 37 - HD3 ARG+ 47 15.51 +/- 0.36 0.004% * 0.0942% (0.26 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 ARG+ 47 20.17 +/- 0.56 0.001% * 0.1728% (0.48 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 20.05 +/- 0.41 0.001% * 0.1255% (0.35 0.02 0.02) = 0.000% T QB ARG+ 115 - HD3 ARG+ 47 49.60 +/- 7.42 0.000% * 0.3026% (0.85 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2030 (1.35, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 7.11, residual support = 207.2: O HG3 ARG+ 47 - HD3 ARG+ 47 2.90 +/- 0.20 99.846% * 98.3190% (0.85 7.11 207.17) = 100.000% kept HB3 LEU 35 - HD3 ARG+ 47 9.43 +/- 0.20 0.089% * 0.1239% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HD3 ARG+ 47 11.75 +/- 0.17 0.024% * 0.2570% (0.79 0.02 0.02) = 0.000% HG LEU 28 - HD3 ARG+ 47 12.17 +/- 1.13 0.022% * 0.1345% (0.42 0.02 0.02) = 0.000% HB3 LEU 28 - HD3 ARG+ 47 14.19 +/- 0.74 0.008% * 0.2309% (0.71 0.02 0.02) = 0.000% HB3 LEU 7 - HD3 ARG+ 47 15.46 +/- 0.34 0.005% * 0.2551% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 ARG+ 47 16.47 +/- 0.26 0.003% * 0.2309% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 16.22 +/- 0.52 0.003% * 0.0484% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD3 ARG+ 47 34.33 +/- 7.08 0.000% * 0.2764% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 63.57 +/- 7.51 0.000% * 0.1239% (0.38 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.301, support = 1.36, residual support = 20.8: QG1 VAL 82 - HD3 ARG+ 47 4.48 +/- 0.34 46.787% * 60.0934% (0.52 2.34 35.85) = 58.129% kept QD1 ILE 48 - HD3 ARG+ 47 4.49 +/- 0.90 52.128% * 38.8487% (0.15 5.24 42.74) = 41.868% QD1 LEU 57 - HD3 ARG+ 47 9.48 +/- 0.64 0.521% * 0.1677% (0.17 0.02 0.02) = 0.002% QD1 ILE 79 - HD3 ARG+ 47 9.58 +/- 0.72 0.467% * 0.1677% (0.17 0.02 0.02) = 0.002% QD1 LEU 31 - HD3 ARG+ 47 13.72 +/- 0.34 0.050% * 0.2356% (0.24 0.02 0.02) = 0.000% QG2 VAL 73 - HD3 ARG+ 47 14.22 +/- 0.52 0.041% * 0.1886% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD3 ARG+ 47 22.38 +/- 0.28 0.003% * 0.1677% (0.17 0.02 0.02) = 0.000% QG1 VAL 4 - HD3 ARG+ 47 22.03 +/- 0.33 0.003% * 0.1307% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.207, support = 2.46, residual support = 20.6: QG1 VAL 84 - HD3 ARG+ 47 2.62 +/- 0.78 71.304% * 35.5754% (0.35 4.18 34.98) = 58.860% kept QG2 VAL 84 - HD3 ARG+ 47 3.33 +/- 0.45 28.212% * 62.8421% (0.62 4.18 34.98) = 41.137% QG2 VAL 39 - HD3 ARG+ 47 6.96 +/- 0.53 0.306% * 0.2018% (0.42 0.02 0.02) = 0.001% QD2 LEU 61 - HD3 ARG+ 47 8.75 +/- 0.74 0.090% * 0.3010% (0.62 0.02 0.02) = 0.001% QG2 ILE 79 - HD3 ARG+ 47 10.17 +/- 0.45 0.032% * 0.3168% (0.65 0.02 0.02) = 0.000% QG2 ILE 9 - HD3 ARG+ 47 9.80 +/- 0.26 0.037% * 0.1858% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD3 ARG+ 47 12.00 +/- 0.67 0.011% * 0.1414% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD3 ARG+ 47 16.89 +/- 0.75 0.002% * 0.3718% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD3 ARG+ 47 13.90 +/- 0.45 0.005% * 0.0640% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2033 (1.58, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.855, support = 4.31, residual support = 207.2: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.59 +/- 0.34 99.897% * 96.7128% (0.85 4.31 207.17) = 100.000% kept HB3 GLN 49 - HD2 ARG+ 47 9.39 +/- 0.42 0.071% * 0.2720% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 47 12.19 +/- 0.26 0.012% * 0.3518% (0.67 0.02 0.02) = 0.000% HB2 LEU 57 - HD2 ARG+ 47 13.45 +/- 0.50 0.007% * 0.4328% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD2 ARG+ 47 14.87 +/- 0.83 0.005% * 0.3481% (0.66 0.02 0.02) = 0.000% QD LYS+ 58 - HD2 ARG+ 47 15.82 +/- 0.47 0.003% * 0.4474% (0.85 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HD2 ARG+ 47 18.14 +/- 0.98 0.001% * 0.4140% (0.79 0.02 0.02) = 0.000% HB3 LEU 37 - HD2 ARG+ 47 16.48 +/- 0.92 0.002% * 0.1384% (0.26 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 ARG+ 47 20.41 +/- 1.19 0.001% * 0.2539% (0.48 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 20.36 +/- 1.14 0.001% * 0.1844% (0.35 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 49.82 +/- 7.62 0.000% * 0.4445% (0.85 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2034 (1.35, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 4.62, residual support = 207.2: O HG3 ARG+ 47 - HD2 ARG+ 47 2.73 +/- 0.24 99.920% * 97.4355% (0.85 4.62 207.17) = 100.000% kept HB3 LEU 35 - HD2 ARG+ 47 10.35 +/- 0.81 0.041% * 0.1890% (0.38 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 47 12.19 +/- 0.26 0.015% * 0.3920% (0.79 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 47 12.62 +/- 1.72 0.013% * 0.2052% (0.42 0.02 0.02) = 0.000% HB3 LEU 28 - HD2 ARG+ 47 14.60 +/- 1.48 0.005% * 0.3522% (0.71 0.02 0.02) = 0.000% HB3 LEU 7 - HD2 ARG+ 47 16.08 +/- 0.58 0.003% * 0.3892% (0.79 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD2 ARG+ 47 17.29 +/- 0.62 0.002% * 0.3522% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 16.31 +/- 0.54 0.002% * 0.0738% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - HD2 ARG+ 47 34.69 +/- 7.28 0.000% * 0.4217% (0.85 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 63.73 +/- 7.76 0.000% * 0.1890% (0.38 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2035 (0.83, 3.07, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.233, support = 3.55, residual support = 23.2: QG1 VAL 84 - HD2 ARG+ 47 2.61 +/- 0.82 63.588% * 51.6411% (0.35 5.35 34.98) = 66.345% kept QG2 VAL 84 - HD2 ARG+ 47 2.98 +/- 1.08 35.769% * 46.5647% (0.62 2.73 34.98) = 33.651% QD2 LEU 61 - HD2 ARG+ 47 8.97 +/- 1.17 0.254% * 0.3413% (0.62 0.02 0.02) = 0.002% QG2 VAL 39 - HD2 ARG+ 47 7.74 +/- 0.85 0.279% * 0.2288% (0.42 0.02 0.02) = 0.001% QG2 ILE 79 - HD2 ARG+ 47 10.75 +/- 0.68 0.047% * 0.3592% (0.65 0.02 0.02) = 0.000% QG2 ILE 9 - HD2 ARG+ 47 10.49 +/- 0.53 0.038% * 0.2107% (0.38 0.02 0.02) = 0.000% QD1 ILE 9 - HD2 ARG+ 47 12.69 +/- 0.80 0.013% * 0.1603% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HD2 ARG+ 47 17.22 +/- 1.42 0.004% * 0.4215% (0.77 0.02 0.02) = 0.000% QD1 LEU 68 - HD2 ARG+ 47 14.42 +/- 0.95 0.009% * 0.0725% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.517, support = 2.27, residual support = 35.8: QG1 VAL 82 - HD2 ARG+ 47 4.86 +/- 0.59 51.969% * 97.9826% (0.52 2.28 35.85) = 99.765% kept QD1 ILE 48 - HD2 ARG+ 47 5.10 +/- 1.37 46.503% * 0.2481% (0.15 0.02 42.74) = 0.226% QD1 LEU 57 - HD2 ARG+ 47 9.19 +/- 0.47 0.938% * 0.2804% (0.17 0.02 0.02) = 0.005% QD1 ILE 79 - HD2 ARG+ 47 10.06 +/- 1.01 0.479% * 0.2804% (0.17 0.02 0.02) = 0.003% QD1 LEU 31 - HD2 ARG+ 47 14.33 +/- 0.82 0.055% * 0.3940% (0.24 0.02 0.02) = 0.000% QG2 VAL 73 - HD2 ARG+ 47 14.63 +/- 0.85 0.050% * 0.3155% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HD2 ARG+ 47 22.91 +/- 0.72 0.003% * 0.2804% (0.17 0.02 0.02) = 0.000% QG1 VAL 4 - HD2 ARG+ 47 22.60 +/- 0.68 0.004% * 0.2186% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.14, support = 2.4, residual support = 18.3: QG2 VAL 84 - HG3 ARG+ 47 4.25 +/- 0.64 31.623% * 68.4916% (0.27 4.59 34.98) = 52.387% kept QG1 VAL 84 - HG3 ARG+ 47 3.63 +/- 0.61 67.003% * 29.3717% (0.12 4.45 34.98) = 47.599% QD2 LEU 61 - HG3 ARG+ 47 7.66 +/- 0.82 0.655% * 0.6304% (0.57 0.02 0.02) = 0.010% QG2 VAL 39 - HG3 ARG+ 47 8.71 +/- 0.51 0.270% * 0.1662% (0.15 0.02 0.02) = 0.001% QG2 ILE 79 - HG3 ARG+ 47 10.00 +/- 0.49 0.115% * 0.3244% (0.29 0.02 0.02) = 0.001% T QD2 LEU 28 - HG3 ARG+ 47 9.24 +/- 0.53 0.189% * 0.1853% (0.17 0.02 0.02) = 0.001% QG2 ILE 9 - HG3 ARG+ 47 10.32 +/- 0.36 0.094% * 0.1484% (0.13 0.02 0.02) = 0.000% QD1 ILE 9 - HG3 ARG+ 47 12.44 +/- 0.89 0.033% * 0.1028% (0.09 0.02 0.02) = 0.000% T HG LEU 71 - HG3 ARG+ 47 16.16 +/- 0.58 0.006% * 0.4311% (0.39 0.02 0.02) = 0.000% QD2 LEU 7 - HG3 ARG+ 47 14.45 +/- 0.42 0.012% * 0.1484% (0.13 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 4 structures by 0.03 A, kept. Peak 2038 (1.37, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.268, support = 4.31, residual support = 207.2: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 99.997% * 95.5747% (0.27 4.31 207.17) = 100.000% kept QG2 THR 10 - HG2 ARG+ 47 11.12 +/- 0.26 0.002% * 0.9475% (0.57 0.02 0.02) = 0.000% HG LEU 28 - HG2 ARG+ 47 13.33 +/- 0.85 0.001% * 0.9863% (0.60 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 ARG+ 47 15.57 +/- 0.34 0.000% * 0.6790% (0.41 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 15.36 +/- 0.71 0.000% * 0.1731% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 17.05 +/- 0.30 0.000% * 0.1731% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 21.63 +/- 0.41 0.000% * 0.3051% (0.18 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 34.70 +/- 7.31 0.000% * 0.4432% (0.27 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 61.07 +/- 7.77 0.000% * 0.7178% (0.43 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2039 (1.58, 1.35, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.597, support = 4.31, residual support = 207.2: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 99.972% * 96.7126% (0.60 4.31 207.17) = 100.000% kept HB3 GLN 49 - HG3 ARG+ 47 7.14 +/- 0.43 0.023% * 0.2720% (0.36 0.02 0.02) = 0.000% HB2 LEU 57 - HG3 ARG+ 47 11.06 +/- 0.51 0.002% * 0.4328% (0.58 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 47 11.17 +/- 0.31 0.002% * 0.3518% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 47 12.73 +/- 0.62 0.001% * 0.3482% (0.46 0.02 0.02) = 0.000% T QD LYS+ 58 - HG3 ARG+ 47 13.87 +/- 0.46 0.000% * 0.4475% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 47 18.49 +/- 0.39 0.000% * 0.4140% (0.55 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 ARG+ 47 17.58 +/- 0.39 0.000% * 0.1384% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 19.72 +/- 0.38 0.000% * 0.2539% (0.34 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 19.33 +/- 0.34 0.000% * 0.1844% (0.25 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 50.75 +/- 7.76 0.000% * 0.4445% (0.59 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2040 (0.83, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.15, support = 2.71, residual support = 21.3: QG1 VAL 84 - HG2 ARG+ 47 2.45 +/- 0.91 73.626% * 35.2293% (0.25 4.45 34.98) = 60.877% kept QG2 VAL 84 - HG2 ARG+ 47 3.26 +/- 0.82 26.332% * 63.3019% (0.43 4.53 34.98) = 39.122% QG2 VAL 39 - HG2 ARG+ 47 8.14 +/- 0.53 0.019% * 0.1873% (0.29 0.02 0.02) = 0.000% QD2 LEU 61 - HG2 ARG+ 47 8.86 +/- 0.83 0.012% * 0.2794% (0.43 0.02 0.02) = 0.000% QG2 ILE 79 - HG2 ARG+ 47 10.37 +/- 0.44 0.004% * 0.2940% (0.46 0.02 0.02) = 0.000% QG2 ILE 9 - HG2 ARG+ 47 10.21 +/- 0.30 0.005% * 0.1725% (0.27 0.02 0.02) = 0.000% QD1 ILE 9 - HG2 ARG+ 47 12.53 +/- 0.75 0.001% * 0.1312% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 47 17.68 +/- 0.62 0.000% * 0.3450% (0.54 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 47 14.76 +/- 0.36 0.000% * 0.0594% (0.09 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.391, support = 2.61, residual support = 22.7: QG1 VAL 84 - HB3 ARG+ 47 3.95 +/- 1.23 68.712% * 40.5998% (0.60 4.02 34.98) = 64.881% kept QG2 VAL 84 - HB3 ARG+ 47 4.94 +/- 0.88 26.086% * 57.8481% (0.86 4.01 34.98) = 35.095% QD2 LEU 61 - HB3 ARG+ 47 7.45 +/- 1.22 2.480% * 0.1521% (0.45 0.02 0.02) = 0.009% QG2 VAL 39 - HB3 ARG+ 47 7.30 +/- 0.60 1.252% * 0.2269% (0.68 0.02 0.02) = 0.007% QG2 ILE 79 - HB3 ARG+ 47 8.42 +/- 0.55 0.677% * 0.2956% (0.88 0.02 0.02) = 0.005% QG2 ILE 9 - HB3 ARG+ 47 8.48 +/- 0.43 0.545% * 0.2146% (0.64 0.02 0.02) = 0.003% QD1 ILE 9 - HB3 ARG+ 47 10.72 +/- 0.88 0.145% * 0.1769% (0.53 0.02 0.02) = 0.001% HG LEU 71 - HB3 ARG+ 47 16.06 +/- 0.99 0.016% * 0.3117% (0.93 0.02 0.02) = 0.000% QD1 LEU 68 - HB3 ARG+ 47 13.03 +/- 0.49 0.049% * 0.0964% (0.29 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 ARG+ 47 13.23 +/- 0.72 0.039% * 0.0779% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.10 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 4.39, residual support = 35.9: QG1 VAL 82 - HB3 ARG+ 47 3.12 +/- 0.67 97.487% * 99.0027% (0.78 4.39 35.85) = 99.995% kept QD1 LEU 57 - HB3 ARG+ 47 7.36 +/- 1.02 1.679% * 0.2028% (0.35 0.02 0.02) = 0.004% QD1 ILE 79 - HB3 ARG+ 47 8.05 +/- 0.87 0.790% * 0.2028% (0.35 0.02 0.02) = 0.002% QG2 VAL 73 - HB3 ARG+ 47 12.64 +/- 0.57 0.041% * 0.2222% (0.38 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 ARG+ 47 20.94 +/- 0.37 0.002% * 0.2028% (0.35 0.02 0.02) = 0.000% QG1 VAL 4 - HB3 ARG+ 47 20.88 +/- 0.34 0.002% * 0.1668% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.567, support = 2.87, residual support = 24.5: QG1 VAL 84 - HB2 ARG+ 47 3.59 +/- 1.11 71.268% * 45.7272% (0.81 4.10 34.98) = 70.087% kept QG2 VAL 84 - HB2 ARG+ 47 4.61 +/- 0.89 26.370% * 52.7266% (0.93 4.10 34.98) = 29.903% QG2 VAL 39 - HB2 ARG+ 47 6.83 +/- 0.80 0.913% * 0.2373% (0.86 0.02 0.02) = 0.005% QG2 ILE 79 - HB2 ARG+ 47 8.53 +/- 0.42 0.297% * 0.2565% (0.93 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 ARG+ 47 8.32 +/- 0.32 0.315% * 0.2306% (0.84 0.02 0.02) = 0.002% QD2 LEU 61 - HB2 ARG+ 47 7.91 +/- 0.84 0.642% * 0.0715% (0.26 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 ARG+ 47 10.62 +/- 0.76 0.085% * 0.2058% (0.75 0.02 0.02) = 0.000% T QD1 LEU 50 - HB2 ARG+ 47 11.46 +/- 0.59 0.061% * 0.0509% (0.18 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 ARG+ 47 13.28 +/- 0.52 0.023% * 0.1353% (0.49 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 ARG+ 47 12.97 +/- 0.77 0.020% * 0.1153% (0.42 0.02 0.02) = 0.000% HG LEU 71 - HB2 ARG+ 47 16.54 +/- 0.83 0.006% * 0.2432% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.35, support = 2.69, residual support = 35.8: QG1 VAL 82 - HB2 ARG+ 47 2.61 +/- 0.45 95.181% * 98.3874% (0.35 2.69 35.85) = 99.966% kept QD1 ILE 48 - HB2 ARG+ 47 4.88 +/- 0.64 4.809% * 0.6645% (0.32 0.02 42.74) = 0.034% QD1 LEU 31 - HB2 ARG+ 47 13.09 +/- 0.45 0.010% * 0.9482% (0.45 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.93, support = 4.26, residual support = 207.2: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 99.991% * 97.8822% (0.93 4.26 207.17) = 100.000% kept QG2 THR 10 - HB2 ARG+ 47 9.46 +/- 0.21 0.004% * 0.4391% (0.89 0.02 0.02) = 0.000% QD LYS+ 32 - HB2 ARG+ 47 9.81 +/- 0.27 0.003% * 0.2605% (0.53 0.02 0.02) = 0.000% HG12 ILE 9 - HB2 ARG+ 47 12.98 +/- 0.69 0.001% * 0.4440% (0.90 0.02 0.02) = 0.000% QG LYS+ 33 - HB2 ARG+ 47 14.12 +/- 0.53 0.000% * 0.4440% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 13.14 +/- 0.73 0.001% * 0.1494% (0.30 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 19.56 +/- 0.32 0.000% * 0.1569% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 21.25 +/- 0.42 0.000% * 0.2239% (0.45 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 5.43, residual support = 207.2: O HD3 ARG+ 47 - HB2 ARG+ 47 3.15 +/- 0.39 98.804% * 98.8543% (0.92 5.43 207.17) = 99.998% kept HB3 PHE 91 - HB2 ARG+ 47 7.02 +/- 1.12 1.138% * 0.1511% (0.38 0.02 0.02) = 0.002% HE3 LYS+ 32 - HB2 ARG+ 47 12.22 +/- 1.23 0.040% * 0.2808% (0.71 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 ARG+ 47 17.17 +/- 0.85 0.006% * 0.3602% (0.91 0.02 0.02) = 0.000% HB2 TYR 100 - HB2 ARG+ 47 19.41 +/- 2.59 0.002% * 0.2808% (0.71 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB2 ARG+ 47 16.10 +/- 0.97 0.009% * 0.0727% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.636, support = 0.0178, residual support = 0.0178: HE2 LYS+ 58 - HB2 ARG+ 47 16.10 +/- 0.97 69.167% * 60.1388% (0.71 0.02 0.02) = 89.242% kept HB2 TYR 100 - HB2 ARG+ 47 19.41 +/- 2.59 28.393% * 15.5731% (0.18 0.02 0.02) = 9.486% HB2 TYR 107 - HB2 ARG+ 47 32.13 +/- 6.24 2.440% * 24.2881% (0.29 0.02 0.02) = 1.272% Distance limit 5.50 A violated in 20 structures by 10.60 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 7.11, residual support = 207.2: O HD3 ARG+ 47 - HB3 ARG+ 47 3.37 +/- 0.40 98.165% * 99.0055% (0.81 7.11 207.17) = 99.996% kept HB3 PHE 91 - HB3 ARG+ 47 7.28 +/- 1.01 1.740% * 0.2076% (0.60 0.02 0.02) = 0.004% HE3 LYS+ 32 - HB3 ARG+ 47 12.10 +/- 1.28 0.082% * 0.3035% (0.88 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 ARG+ 47 16.66 +/- 0.83 0.009% * 0.3145% (0.91 0.02 0.02) = 0.000% HB2 TYR 100 - HB3 ARG+ 47 19.92 +/- 2.64 0.004% * 0.1688% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.62, residual support = 207.1: O HD2 ARG+ 47 - HB3 ARG+ 47 3.74 +/- 0.37 95.433% * 98.8056% (0.93 5.62 207.17) = 99.984% kept HB2 PHE 91 - HB3 ARG+ 47 7.29 +/- 1.06 3.112% * 0.3491% (0.92 0.02 0.02) = 0.012% HB2 ASN 12 - HB3 ARG+ 47 8.18 +/- 0.79 1.444% * 0.3159% (0.84 0.02 0.02) = 0.005% HE2 LYS+ 34 - HB3 ARG+ 47 17.56 +/- 0.82 0.010% * 0.3159% (0.84 0.02 0.02) = 0.000% HB2 TYR 107 - HB3 ARG+ 47 32.68 +/- 6.56 0.001% * 0.2136% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 6.4, residual support = 207.1: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.79 +/- 0.18 95.131% * 98.4756% (0.39 6.41 207.17) = 99.979% kept HB3 PHE 91 - HG2 ARG+ 47 5.48 +/- 1.19 4.853% * 0.4123% (0.52 0.02 0.02) = 0.021% HE3 LYS+ 32 - HG2 ARG+ 47 13.31 +/- 1.28 0.011% * 0.4743% (0.60 0.02 0.02) = 0.000% T HB2 ASP- 52 - HG2 ARG+ 47 18.20 +/- 0.66 0.001% * 0.3970% (0.50 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 16.75 +/- 0.60 0.002% * 0.0941% (0.12 0.02 0.02) = 0.000% HB2 TYR 100 - HG2 ARG+ 47 19.39 +/- 2.34 0.001% * 0.1467% (0.18 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 4.31, residual support = 207.1: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.59 +/- 0.34 97.696% * 97.9418% (0.39 4.31 207.17) = 99.990% kept HB2 PHE 91 - HG2 ARG+ 47 5.83 +/- 1.30 2.200% * 0.4258% (0.36 0.02 0.02) = 0.010% HB2 ASN 12 - HG2 ARG+ 47 8.29 +/- 0.68 0.104% * 0.2886% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 34 - HG2 ARG+ 47 19.36 +/- 0.72 0.001% * 0.6480% (0.55 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 ARG+ 47 32.32 +/- 6.85 0.000% * 0.6958% (0.59 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 6.61, residual support = 207.2: O T HA ARG+ 47 - HG2 ARG+ 47 3.59 +/- 0.05 99.821% * 98.2532% (0.36 6.61 207.17) = 100.000% kept HA THR 42 - HG2 ARG+ 47 12.39 +/- 0.28 0.060% * 0.3171% (0.39 0.02 0.02) = 0.000% HA LEU 61 - HG2 ARG+ 47 11.50 +/- 0.35 0.095% * 0.1839% (0.22 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.01 +/- 1.24 0.014% * 0.4890% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 17.80 +/- 0.81 0.007% * 0.4636% (0.57 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 20.41 +/- 0.47 0.003% * 0.1839% (0.22 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 61.82 +/- 8.23 0.000% * 0.1091% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 7.22, residual support = 207.2: O T HA ARG+ 47 - HB3 ARG+ 47 2.81 +/- 0.13 99.925% * 98.8302% (0.78 7.22 207.17) = 100.000% kept HA LEU 61 - HB3 ARG+ 47 10.30 +/- 0.78 0.042% * 0.1989% (0.57 0.02 0.02) = 0.000% HA THR 42 - HB3 ARG+ 47 11.74 +/- 0.63 0.022% * 0.1348% (0.38 0.02 0.02) = 0.000% T HA ASP- 15 - HB3 ARG+ 47 14.86 +/- 1.40 0.006% * 0.3101% (0.88 0.02 0.02) = 0.000% HA PRO 17 - HB3 ARG+ 47 15.96 +/- 0.88 0.003% * 0.3271% (0.93 0.02 0.02) = 0.000% HA SER 67 - HB3 ARG+ 47 18.71 +/- 0.69 0.001% * 0.1989% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.5, residual support = 207.2: O HN ARG+ 47 - HB2 ARG+ 47 2.62 +/- 0.52 100.000% *100.0000% (0.68 6.50 207.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 7.26, residual support = 207.2: O HN ARG+ 47 - HB3 ARG+ 47 3.11 +/- 0.56 100.000% *100.0000% (0.93 7.26 207.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.2, residual support = 207.2: HN ARG+ 47 - HG2 ARG+ 47 4.12 +/- 0.23 100.000% *100.0000% (0.43 7.20 207.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.386, support = 6.75, residual support = 42.7: HN ILE 48 - HG3 ARG+ 47 4.13 +/- 0.23 100.000% *100.0000% (0.39 6.75 42.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.311, support = 0.013, residual support = 0.013: HN THR 10 - HG2 ARG+ 47 11.51 +/- 0.34 63.935% * 51.1665% (0.48 0.02 0.02) = 65.004% kept HN LYS+ 58 - HG2 ARG+ 47 12.68 +/- 0.44 36.065% * 48.8335% (0.46 0.02 0.02) = 34.996% Distance limit 5.50 A violated in 20 structures by 6.01 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 0.0162, residual support = 0.0162: HN LEU 50 - HG2 ARG+ 47 10.49 +/- 0.25 61.378% * 25.6541% (0.55 0.02 0.02) = 81.247% kept HN THR 11 - HG2 ARG+ 47 11.87 +/- 0.45 29.700% * 8.5776% (0.18 0.02 0.02) = 13.145% HN GLU- 98 - HG2 ARG+ 47 16.12 +/- 2.03 6.747% * 8.5776% (0.18 0.02 0.02) = 2.986% HN ASP- 104 - HG2 ARG+ 47 25.64 +/- 5.02 1.879% * 23.2128% (0.50 0.02 0.02) = 2.251% HN VAL 4 - HG2 ARG+ 47 26.31 +/- 0.21 0.248% * 27.7908% (0.60 0.02 0.02) = 0.356% HN ARG+ 110 - HG2 ARG+ 47 40.34 +/- 7.48 0.048% * 6.1872% (0.13 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 20 structures by 4.99 A, eliminated. Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 0.0189, residual support = 0.0189: HN ASP- 90 - HG2 ARG+ 47 9.59 +/- 1.33 93.097% * 30.7695% (0.60 0.02 0.02) = 94.287% kept HN ASP- 52 - HG2 ARG+ 47 15.78 +/- 0.43 5.874% * 24.6383% (0.48 0.02 0.02) = 4.764% HN ASP- 70 - HG2 ARG+ 47 21.33 +/- 0.41 0.997% * 28.4038% (0.55 0.02 0.02) = 0.932% HN THR 111 - HG2 ARG+ 47 43.11 +/- 7.54 0.031% * 16.1885% (0.31 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 0.0141, residual support = 0.0141: QE TYR 77 - HG2 ARG+ 47 16.55 +/- 0.38 75.722% * 43.0999% (0.36 0.02 0.02) = 70.261% kept HE22 GLN 56 - HG2 ARG+ 47 20.17 +/- 1.32 24.278% * 56.9001% (0.48 0.02 0.02) = 29.739% Distance limit 5.50 A violated in 20 structures by 11.05 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2063 (1.82, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2064 (2.00, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2065 (2.63, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2066 (2.99, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2067 (3.61, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2068 (4.95, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2069 (1.30, 1.19, 26.66 ppm): 22 chemical-shift based assignments, quality = 0.745, support = 3.0, residual support = 138.8: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 99.868% * 95.3803% (0.75 3.00 138.82) = 100.000% kept HB3 LEU 31 - HG13 ILE 48 6.67 +/- 0.83 0.042% * 0.3891% (0.46 0.02 0.02) = 0.000% HG13 ILE 79 - HG13 ILE 48 6.43 +/- 0.86 0.078% * 0.1784% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HG13 ILE 48 10.55 +/- 0.67 0.002% * 0.5245% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG13 ILE 48 11.90 +/- 1.00 0.001% * 0.1980% (0.23 0.02 0.02) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 11.40 +/- 0.58 0.001% * 0.1409% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 9.85 +/- 0.87 0.004% * 0.0460% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 12.67 +/- 1.04 0.001% * 0.1600% (0.19 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 16.55 +/- 1.92 0.000% * 0.6288% (0.74 0.02 0.02) = 0.000% QG LYS+ 21 - HG13 ILE 48 15.80 +/- 0.67 0.000% * 0.4903% (0.57 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 13.23 +/- 0.28 0.001% * 0.1507% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 17.27 +/- 0.76 0.000% * 0.5565% (0.65 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 18.37 +/- 3.86 0.000% * 0.1784% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 14.49 +/- 0.66 0.000% * 0.1599% (0.19 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 13.94 +/- 1.05 0.000% * 0.1118% (0.13 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 13.26 +/- 1.16 0.001% * 0.0512% (0.06 0.02 0.02) = 0.000% T HG12 ILE 48 - HG2 ARG+ 74 17.72 +/- 0.93 0.000% * 0.1827% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 16.66 +/- 0.62 0.000% * 0.0569% (0.07 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 27.90 +/- 2.66 0.000% * 0.1807% (0.21 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 31.98 +/- 3.52 0.000% * 0.0512% (0.06 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 51.38 +/- 6.83 0.000% * 0.1428% (0.17 0.02 0.02) = 0.000% QB ALA 116 - HG2 ARG+ 74 60.78 +/- 6.60 0.000% * 0.0410% (0.05 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.711, support = 4.9, residual support = 138.8: O T HB ILE 48 - HG13 ILE 48 2.42 +/- 0.17 99.661% * 98.5927% (0.71 4.90 138.82) = 99.999% kept HB2 GLU- 36 - HG13 ILE 48 7.75 +/- 0.88 0.130% * 0.3254% (0.57 0.02 0.02) = 0.000% HG LEU 68 - HG13 ILE 48 9.81 +/- 1.27 0.062% * 0.0657% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG13 ILE 48 10.54 +/- 1.05 0.024% * 0.0948% (0.17 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 ARG+ 74 8.65 +/- 1.10 0.077% * 0.0272% (0.05 0.02 0.02) = 0.000% HB2 MET 26 - HG13 ILE 48 12.46 +/- 0.77 0.008% * 0.0657% (0.12 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 10.05 +/- 1.09 0.026% * 0.0189% (0.03 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 16.24 +/- 1.23 0.001% * 0.1157% (0.20 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 12.51 +/- 1.04 0.006% * 0.0189% (0.03 0.02 0.02) = 0.000% QG GLU- 98 - HG13 ILE 48 18.81 +/- 3.07 0.001% * 0.1598% (0.28 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 18.64 +/- 1.02 0.001% * 0.0948% (0.17 0.02 0.02) = 0.000% QG GLU- 89 - HG13 ILE 48 16.79 +/- 0.34 0.001% * 0.0657% (0.12 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 22.19 +/- 3.67 0.000% * 0.1314% (0.23 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 16.97 +/- 1.25 0.001% * 0.0272% (0.05 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 22.76 +/- 1.11 0.000% * 0.0935% (0.17 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 26.56 +/- 0.65 0.000% * 0.0189% (0.03 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 32.97 +/- 2.72 0.000% * 0.0459% (0.08 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 35.00 +/- 3.72 0.000% * 0.0378% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.3, residual support = 138.8: O T HA ILE 48 - HG13 ILE 48 4.09 +/- 0.30 99.374% * 99.0913% (0.52 5.30 138.82) = 99.999% kept HA ASP- 6 - HG2 ARG+ 74 10.12 +/- 0.49 0.493% * 0.0483% (0.07 0.02 0.02) = 0.000% HA GLU- 19 - HG13 ILE 48 15.52 +/- 0.90 0.034% * 0.4545% (0.63 0.02 0.02) = 0.000% HA ASP- 6 - HG13 ILE 48 15.09 +/- 0.90 0.040% * 0.1680% (0.23 0.02 0.02) = 0.000% HA GLU- 19 - HG2 ARG+ 74 15.32 +/- 0.41 0.039% * 0.1306% (0.18 0.02 0.02) = 0.000% T HA ILE 48 - HG2 ARG+ 74 17.12 +/- 0.64 0.021% * 0.1074% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 3.0, residual support = 138.8: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 99.993% * 97.9594% (0.75 3.00 138.82) = 100.000% kept QG2 THR 42 - HG12 ILE 48 10.34 +/- 0.67 0.003% * 0.6042% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HG12 ILE 48 10.23 +/- 1.04 0.004% * 0.3285% (0.38 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 12.26 +/- 0.55 0.001% * 0.2456% (0.28 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG12 ILE 48 17.72 +/- 0.93 0.000% * 0.1295% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 38.91 +/- 7.00 0.000% * 0.1457% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 61.07 +/- 7.35 0.000% * 0.5870% (0.67 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 4.9, residual support = 138.8: O T HB ILE 48 - HG12 ILE 48 2.59 +/- 0.12 99.842% * 98.9926% (0.71 4.90 138.82) = 100.000% kept HB2 GLU- 36 - HG12 ILE 48 8.64 +/- 0.79 0.094% * 0.3267% (0.57 0.02 0.02) = 0.000% HG LEU 68 - HG12 ILE 48 10.93 +/- 1.35 0.035% * 0.0660% (0.12 0.02 0.02) = 0.000% HB2 LEU 68 - HG12 ILE 48 11.54 +/- 1.07 0.018% * 0.0952% (0.17 0.02 0.02) = 0.000% HB2 MET 26 - HG12 ILE 48 13.88 +/- 0.88 0.006% * 0.0660% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HG12 ILE 48 18.45 +/- 2.90 0.001% * 0.1605% (0.28 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 15.82 +/- 0.39 0.002% * 0.0660% (0.12 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 19.10 +/- 1.54 0.001% * 0.0952% (0.17 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 22.06 +/- 3.62 0.001% * 0.1320% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.3, residual support = 138.8: O T HA ILE 48 - HG12 ILE 48 3.42 +/- 0.58 99.978% * 99.3726% (0.65 5.30 138.82) = 100.000% kept HA GLU- 19 - HG12 ILE 48 15.91 +/- 1.40 0.011% * 0.4170% (0.73 0.02 0.02) = 0.000% HA ASP- 6 - HG12 ILE 48 15.85 +/- 1.25 0.011% * 0.2103% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2075 (1.55, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2076 (1.78, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2077 (1.78, 2.16, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 0.75, residual support = 13.2: HB2 LEU 61 - HB ILE 48 3.26 +/- 0.48 98.401% * 88.8134% (0.52 0.75 13.25) = 99.988% kept QD1 LEU 71 - HB ILE 48 8.09 +/- 1.65 1.168% * 0.4966% (0.11 0.02 0.02) = 0.007% HB3 LYS+ 58 - HB ILE 48 9.97 +/- 0.71 0.144% * 1.2982% (0.29 0.02 0.02) = 0.002% QG2 THR 10 - HB ILE 48 9.20 +/- 0.34 0.240% * 0.7023% (0.16 0.02 0.02) = 0.002% HD2 LYS+ 20 - HB ILE 48 13.28 +/- 0.59 0.026% * 2.7364% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB ILE 48 14.44 +/- 0.60 0.016% * 2.7793% (0.62 0.02 0.02) = 0.001% T QB GLU- 3 - HB ILE 48 17.39 +/- 0.72 0.005% * 2.7364% (0.61 0.02 0.02) = 0.000% QB LYS+ 109 - HB ILE 48 36.62 +/- 6.90 0.000% * 0.4375% (0.10 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.44, residual support = 138.8: O T HA ILE 48 - HB ILE 48 2.71 +/- 0.02 99.990% * 99.3887% (0.54 5.44 138.82) = 100.000% kept T HA GLU- 19 - HB ILE 48 14.35 +/- 0.59 0.005% * 0.4063% (0.61 0.02 0.02) = 0.000% HA ASP- 6 - HB ILE 48 14.12 +/- 0.64 0.005% * 0.2049% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2079 (5.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2080 (5.24, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2081 (8.62, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2082 (8.71, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2083 (9.10, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (9.38, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 6.8, residual support = 138.8: HN ILE 48 - HG13 ILE 48 3.66 +/- 0.49 99.993% * 99.9156% (0.71 6.80 138.82) = 100.000% kept HN ILE 48 - HG2 ARG+ 74 18.90 +/- 0.75 0.007% * 0.0844% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 6.8, residual support = 138.8: HN ILE 48 - HG12 ILE 48 2.32 +/- 0.88 100.000% *100.0000% (0.57 6.80 138.82) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2088 (9.09, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (9.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2090 (9.39, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 2.54, residual support = 13.2: HN LEU 61 - HB ILE 48 4.59 +/- 0.20 90.003% * 97.6795% (0.63 2.54 13.25) = 99.922% kept HN VAL 82 - HB ILE 48 6.79 +/- 0.39 9.779% * 0.6914% (0.56 0.02 2.96) = 0.077% HN LEU 57 - HB ILE 48 13.32 +/- 0.53 0.156% * 0.6439% (0.52 0.02 0.02) = 0.001% HN GLU- 19 - HB ILE 48 15.55 +/- 0.39 0.060% * 0.2143% (0.17 0.02 0.02) = 0.000% HN MET 1 - HB ILE 48 26.20 +/- 1.02 0.003% * 0.7709% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.05, residual support = 138.8: O HN ILE 48 - HB ILE 48 3.32 +/- 0.34 99.931% * 99.9367% (0.63 7.05 138.82) = 100.000% kept HN ILE 9 - HB ILE 48 11.51 +/- 0.41 0.069% * 0.0633% (0.14 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 5.21, residual support = 30.8: O HN GLN 49 - HA ILE 48 2.19 +/- 0.01 99.995% * 99.7221% (0.55 5.21 30.78) = 100.000% kept HN ASN 29 - HA ILE 48 11.55 +/- 0.32 0.005% * 0.2779% (0.40 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 176.7: O T HB3 GLN 49 - HG3 GLN 49 2.63 +/- 0.18 98.772% * 98.1994% (0.99 7.00 176.73) = 99.998% kept HG2 ARG+ 47 - HG3 GLN 49 6.17 +/- 0.59 0.732% * 0.1490% (0.53 0.02 0.02) = 0.001% HB2 LEU 57 - HG3 GLN 49 7.50 +/- 0.69 0.227% * 0.1945% (0.69 0.02 50.42) = 0.000% HB3 LYS+ 58 - HG3 GLN 49 7.93 +/- 0.51 0.150% * 0.2437% (0.86 0.02 0.02) = 0.000% QG2 THR 10 - HG3 GLN 49 9.14 +/- 0.24 0.062% * 0.2092% (0.74 0.02 0.02) = 0.000% QD LYS+ 58 - HG3 GLN 49 9.63 +/- 0.60 0.045% * 0.1379% (0.49 0.02 0.02) = 0.000% HB VAL 73 - HG3 GLN 49 12.63 +/- 0.48 0.009% * 0.0631% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 GLN 49 17.13 +/- 0.36 0.001% * 0.2826% (1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 GLN 49 18.22 +/- 0.69 0.001% * 0.2614% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 GLN 49 17.44 +/- 0.56 0.001% * 0.0874% (0.31 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 53.20 +/- 7.71 0.000% * 0.1718% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 6.98, residual support = 176.7: O HB3 GLN 49 - HG2 GLN 49 2.96 +/- 0.20 96.498% * 98.0788% (0.87 6.98 176.73) = 99.995% kept HG2 ARG+ 47 - HG2 GLN 49 5.73 +/- 0.83 2.653% * 0.1000% (0.31 0.02 0.02) = 0.003% QG2 THR 10 - HG2 GLN 49 8.29 +/- 0.65 0.246% * 0.2340% (0.72 0.02 0.02) = 0.001% HB2 LEU 57 - HG2 GLN 49 7.78 +/- 0.93 0.341% * 0.1453% (0.45 0.02 50.42) = 0.001% HB3 LYS+ 58 - HG2 GLN 49 8.66 +/- 0.83 0.168% * 0.2873% (0.89 0.02 0.02) = 0.001% QD LYS+ 58 - HG2 GLN 49 10.06 +/- 0.64 0.065% * 0.0901% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HG2 GLN 49 13.03 +/- 0.61 0.014% * 0.1332% (0.41 0.02 0.02) = 0.000% HB3 LEU 37 - HG2 GLN 49 17.73 +/- 0.87 0.002% * 0.3240% (1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG2 GLN 49 17.98 +/- 0.69 0.002% * 0.2906% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLN 49 16.32 +/- 0.65 0.004% * 0.0808% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLN 49 17.00 +/- 0.61 0.003% * 0.0641% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG2 GLN 49 17.13 +/- 0.60 0.003% * 0.0500% (0.15 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLN 49 52.55 +/- 7.31 0.000% * 0.1216% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 6.98, residual support = 176.7: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 99.540% * 98.1924% (0.99 6.98 176.73) = 100.000% kept HG3 GLU- 60 - HG2 GLN 49 5.16 +/- 0.91 0.444% * 0.0968% (0.34 0.02 6.38) = 0.000% HB ILE 79 - HG2 GLN 49 8.48 +/- 0.39 0.008% * 0.1949% (0.69 0.02 5.04) = 0.000% HG3 MET 46 - HG2 GLN 49 9.65 +/- 1.00 0.004% * 0.0562% (0.20 0.02 0.02) = 0.000% QB MET 18 - HG2 GLN 49 12.35 +/- 0.88 0.001% * 0.2370% (0.84 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 12.24 +/- 0.44 0.001% * 0.0789% (0.28 0.02 0.02) = 0.000% QG MET 96 - HG2 GLN 49 17.89 +/- 3.15 0.000% * 0.2782% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 12.53 +/- 0.80 0.001% * 0.0708% (0.25 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 49 14.06 +/- 0.90 0.000% * 0.0708% (0.25 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 19.15 +/- 2.76 0.000% * 0.1949% (0.69 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 20.86 +/- 3.64 0.000% * 0.2684% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 14.58 +/- 0.58 0.000% * 0.0438% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 55.29 +/- 7.44 0.000% * 0.2169% (0.76 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.258, support = 6.55, residual support = 176.7: O T HA GLN 49 - HB3 GLN 49 2.46 +/- 0.12 99.725% * 99.7972% (0.26 6.55 176.73) = 100.000% kept HA GLN 49 - HB2 ARG+ 47 7.24 +/- 0.73 0.196% * 0.1344% (0.11 0.02 0.02) = 0.000% HA ASN 12 - HB2 ARG+ 47 8.47 +/- 0.32 0.064% * 0.0209% (0.02 0.02 0.02) = 0.000% T HA ASN 12 - HB3 GLN 49 10.89 +/- 0.21 0.014% * 0.0475% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.68, residual support = 176.7: O T HA GLN 49 - HG3 GLN 49 2.58 +/- 0.14 99.983% * 99.9043% (0.97 6.68 176.73) = 100.000% kept T HA ASN 12 - HG3 GLN 49 11.08 +/- 0.45 0.017% * 0.0957% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.68, residual support = 176.7: O T HA GLN 49 - HG2 GLN 49 3.24 +/- 0.39 99.788% * 99.9534% (0.99 6.68 176.73) = 100.000% kept T HA ASN 12 - HG2 GLN 49 9.81 +/- 1.11 0.212% * 0.0466% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 4.97, residual support = 78.0: T HB2 HIS 80 - HB2 GLN 49 2.52 +/- 0.17 99.940% * 99.5957% (0.41 4.97 77.96) = 100.000% kept QB TYR 77 - HB2 GLN 49 8.80 +/- 0.27 0.059% * 0.1860% (0.19 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 GLN 49 16.69 +/- 0.56 0.001% * 0.2183% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.82, residual support = 176.7: O HA GLN 49 - HB2 GLN 49 3.03 +/- 0.02 99.890% * 99.9465% (0.43 5.82 176.73) = 100.000% kept HA ASN 12 - HB2 GLN 49 9.46 +/- 0.20 0.110% * 0.0535% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.251, support = 3.97, residual support = 77.9: T HB2 HIS 80 - HB3 GLN 49 4.17 +/- 0.15 78.591% * 99.0555% (0.25 3.98 77.96) = 99.940% kept HB2 HIS 80 - HB2 ARG+ 47 5.37 +/- 0.52 20.444% * 0.2197% (0.11 0.02 0.02) = 0.058% QB TYR 77 - HB3 GLN 49 8.86 +/- 0.30 0.873% * 0.2314% (0.12 0.02 0.02) = 0.003% QB TYR 77 - HB2 ARG+ 47 13.65 +/- 0.50 0.065% * 0.1020% (0.05 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 GLN 49 16.24 +/- 0.63 0.023% * 0.2716% (0.14 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 ARG+ 47 22.36 +/- 0.72 0.003% * 0.1198% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.0954, support = 3.07, residual support = 11.4: T QE PHE 51 - HB2 GLN 49 2.48 +/- 0.72 92.854% * 97.1900% (0.10 3.08 11.40) = 99.778% kept T HD2 HIS 80 - HB2 GLN 49 4.43 +/- 0.13 7.146% * 2.8100% (0.43 0.02 77.96) = 0.222% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.237, support = 0.0112, residual support = 0.0112: HN THR 11 - HB2 GLN 49 10.05 +/- 0.29 27.113% * 15.2887% (0.43 0.02 0.02) = 55.761% kept HN GLN 56 - HB2 GLN 49 8.91 +/- 0.45 55.359% * 2.7014% (0.08 0.02 0.02) = 20.117% HN ASP- 83 - HB2 GLN 49 11.32 +/- 0.21 13.260% * 9.3559% (0.26 0.02 0.02) = 16.689% HN ASN 88 - HB2 GLN 49 14.28 +/- 0.53 3.321% * 14.2393% (0.40 0.02 0.02) = 6.362% HN GLU- 3 - HB2 GLN 49 22.51 +/- 0.36 0.213% * 12.8842% (0.36 0.02 0.02) = 0.369% HN ASP- 105 - HB2 GLN 49 31.42 +/- 5.89 0.117% * 14.2393% (0.40 0.02 0.02) = 0.225% HN VAL 4 - HB2 GLN 49 20.29 +/- 0.28 0.395% * 3.8463% (0.11 0.02 0.02) = 0.205% HN GLU- 101 - HB2 GLN 49 25.47 +/- 2.75 0.136% * 9.3559% (0.26 0.02 0.02) = 0.171% HN ASP- 104 - HB2 GLN 49 29.80 +/- 4.68 0.083% * 8.7331% (0.24 0.02 0.02) = 0.097% HN ASP- 112 - HB2 GLN 49 49.68 +/- 7.68 0.003% * 9.3559% (0.26 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 4.55 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 5.83, residual support = 176.7: O HN GLN 49 - HB2 GLN 49 2.89 +/- 0.12 99.994% * 99.9047% (0.34 5.83 176.73) = 100.000% kept HN ASN 29 - HB2 GLN 49 14.66 +/- 0.36 0.006% * 0.0953% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.107, support = 2.27, residual support = 11.4: T QE PHE 51 - HB3 GLN 49 3.39 +/- 0.68 77.549% * 96.7526% (0.11 2.28 11.40) = 99.691% kept T HD2 HIS 80 - HB2 ARG+ 47 4.52 +/- 0.31 18.289% * 0.8791% (0.11 0.02 0.02) = 0.214% HD2 HIS 80 - HB3 GLN 49 5.79 +/- 0.14 3.480% * 1.9938% (0.25 0.02 77.96) = 0.092% QE PHE 51 - HB2 ARG+ 47 7.64 +/- 0.66 0.683% * 0.3745% (0.05 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 6.73, residual support = 176.7: O HN GLN 49 - HB3 GLN 49 3.86 +/- 0.09 90.975% * 99.8692% (0.25 6.73 176.73) = 99.987% kept HN GLN 49 - HB2 ARG+ 47 5.89 +/- 0.62 9.025% * 0.1308% (0.11 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 7.01, residual support = 67.3: HN LEU 50 - HB3 GLN 49 3.02 +/- 0.13 99.747% * 98.8045% (0.26 7.01 67.35) = 100.000% kept HN LEU 50 - HB2 ARG+ 47 9.34 +/- 0.73 0.136% * 0.1244% (0.11 0.02 0.02) = 0.000% HN THR 11 - HB2 ARG+ 47 10.06 +/- 0.43 0.077% * 0.0218% (0.02 0.02 0.02) = 0.000% HN THR 11 - HB3 GLN 49 11.68 +/- 0.28 0.031% * 0.0495% (0.05 0.02 0.02) = 0.000% HN GLU- 98 - HB2 ARG+ 47 16.79 +/- 2.30 0.005% * 0.0607% (0.06 0.02 0.02) = 0.000% HN VAL 4 - HB3 GLN 49 20.27 +/- 0.24 0.001% * 0.2674% (0.25 0.02 0.02) = 0.000% HN GLU- 98 - HB3 GLN 49 23.38 +/- 2.65 0.001% * 0.1376% (0.13 0.02 0.02) = 0.000% HN ASP- 104 - HB2 ARG+ 47 25.49 +/- 4.63 0.001% * 0.0806% (0.07 0.02 0.02) = 0.000% HN ASP- 104 - HB3 GLN 49 30.91 +/- 4.86 0.000% * 0.1829% (0.17 0.02 0.02) = 0.000% HN VAL 4 - HB2 ARG+ 47 24.43 +/- 0.49 0.000% * 0.1179% (0.11 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 GLN 49 44.60 +/- 7.91 0.000% * 0.1061% (0.10 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 ARG+ 47 40.28 +/- 6.81 0.000% * 0.0468% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.15, residual support = 176.7: O HE22 GLN 49 - HG2 GLN 49 3.79 +/- 0.47 100.000% *100.0000% (0.95 4.15 176.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.75, residual support = 67.3: HN LEU 50 - HG2 GLN 49 5.04 +/- 0.50 96.208% * 96.7030% (0.45 5.75 67.35) = 99.986% kept HN THR 11 - HG2 GLN 49 10.83 +/- 1.11 1.439% * 0.6007% (0.80 0.02 0.02) = 0.009% HN ASP- 83 - HG2 GLN 49 10.33 +/- 1.02 1.863% * 0.1484% (0.20 0.02 0.02) = 0.003% HN ASN 88 - HG2 GLN 49 13.11 +/- 1.04 0.418% * 0.3651% (0.49 0.02 0.02) = 0.002% HN VAL 4 - HG2 GLN 49 21.50 +/- 0.30 0.018% * 0.5153% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLN 49 30.39 +/- 5.99 0.022% * 0.3651% (0.49 0.02 0.02) = 0.000% HN ASP- 104 - HG2 GLN 49 28.66 +/- 4.67 0.011% * 0.7239% (0.97 0.02 0.02) = 0.000% HN GLU- 3 - HG2 GLN 49 23.66 +/- 0.39 0.010% * 0.2815% (0.38 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLN 49 23.98 +/- 3.14 0.013% * 0.1484% (0.20 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLN 49 48.80 +/- 7.71 0.000% * 0.1484% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.82, residual support = 176.7: HN GLN 49 - HG2 GLN 49 3.21 +/- 0.57 100.000% *100.0000% (0.97 6.82 176.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.57, residual support = 176.7: O HE22 GLN 49 - HG3 GLN 49 3.53 +/- 0.27 100.000% *100.0000% (1.00 4.57 176.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.87, residual support = 176.7: HN GLN 49 - HG3 GLN 49 3.68 +/- 0.41 100.000% *100.0000% (0.99 6.87 176.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 6.48, residual support = 67.3: HN LEU 50 - HG3 GLN 49 4.50 +/- 0.28 99.534% * 98.5199% (0.69 6.48 67.35) = 99.999% kept HN THR 11 - HG3 GLN 49 12.13 +/- 0.47 0.291% * 0.2506% (0.57 0.02 0.02) = 0.001% HN ASN 88 - HG3 GLN 49 14.03 +/- 0.63 0.125% * 0.1231% (0.28 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLN 49 21.35 +/- 0.23 0.009% * 0.3970% (0.90 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLN 49 29.51 +/- 4.93 0.006% * 0.4388% (0.99 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLN 49 31.22 +/- 6.31 0.016% * 0.1231% (0.28 0.02 0.02) = 0.000% HN GLU- 98 - HG3 GLN 49 21.30 +/- 2.82 0.014% * 0.0599% (0.14 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLN 49 23.48 +/- 0.30 0.005% * 0.0876% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.13, residual support = 98.0: O HN LEU 50 - HA LEU 50 2.94 +/- 0.00 99.995% * 99.1614% (0.96 6.13 98.01) = 100.000% kept HN VAL 4 - HA LEU 50 15.75 +/- 0.25 0.004% * 0.2684% (0.80 0.02 0.02) = 0.000% HN GLU- 98 - HA LEU 50 26.04 +/- 2.81 0.000% * 0.2302% (0.68 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 32.36 +/- 4.29 0.000% * 0.1503% (0.45 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 46.00 +/- 7.06 0.000% * 0.1898% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 6.71, residual support = 62.5: O HN PHE 51 - HA LEU 50 2.21 +/- 0.02 100.000% *100.0000% (0.96 6.71 62.52) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.173, support = 3.08, residual support = 24.0: QD TYR 77 - HB2 LEU 50 4.50 +/- 0.56 83.969% * 94.1561% (0.17 3.10 24.10) = 99.580% kept HN GLY 59 - HB2 LEU 50 6.41 +/- 0.63 14.116% * 2.2308% (0.64 0.02 6.44) = 0.397% QD TYR 22 - HB2 LEU 50 8.73 +/- 0.57 1.882% * 0.9482% (0.27 0.02 0.02) = 0.022% HD22 ASN 88 - HB2 LEU 50 17.28 +/- 0.97 0.033% * 2.6649% (0.76 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 6.98, residual support = 98.0: O HN LEU 50 - HB2 LEU 50 3.25 +/- 0.18 99.962% * 99.2428% (0.87 6.98 98.01) = 100.000% kept HN VAL 4 - HB2 LEU 50 14.43 +/- 0.42 0.015% * 0.2769% (0.85 0.02 0.02) = 0.000% HN THR 11 - HB2 LEU 50 13.34 +/- 0.44 0.023% * 0.0568% (0.17 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 26.64 +/- 3.30 0.001% * 0.1286% (0.39 0.02 0.02) = 0.000% HN ASP- 104 - HB2 LEU 50 33.07 +/- 4.46 0.000% * 0.1971% (0.60 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 46.74 +/- 7.32 0.000% * 0.0979% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 2.4, residual support = 18.5: QD TYR 77 - HB3 LEU 50 4.95 +/- 0.38 52.531% * 73.1123% (0.36 3.13 24.10) = 76.600% kept HN GLY 59 - HB3 LEU 50 5.09 +/- 0.53 46.699% * 25.1129% (0.39 0.99 6.44) = 23.390% QD TYR 22 - HB3 LEU 50 10.10 +/- 0.43 0.743% * 0.6425% (0.50 0.02 0.02) = 0.010% HD22 ASN 88 - HB3 LEU 50 17.53 +/- 0.80 0.027% * 1.1323% (0.88 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 6.85, residual support = 98.0: O HN LEU 50 - HB3 LEU 50 2.39 +/- 0.11 99.996% * 99.0020% (0.76 6.85 98.01) = 100.000% kept HN VAL 4 - HB3 LEU 50 15.36 +/- 0.27 0.002% * 0.3301% (0.87 0.02 0.02) = 0.000% HN THR 11 - HB3 LEU 50 14.24 +/- 0.33 0.002% * 0.1250% (0.33 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 19.98 +/- 0.51 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ASP- 104 - HB3 LEU 50 33.54 +/- 4.75 0.000% * 0.2987% (0.79 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 26.78 +/- 3.41 0.000% * 0.0830% (0.22 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 35.01 +/- 6.18 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 47.15 +/- 7.77 0.000% * 0.0583% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 6.62, residual support = 62.5: HN PHE 51 - HB3 LEU 50 4.42 +/- 0.08 100.000% *100.0000% (0.53 6.62 62.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.367, support = 0.75, residual support = 13.5: QD TYR 22 - HG LEU 31 3.56 +/- 0.12 99.631% * 91.9559% (0.37 0.75 13.53) = 99.993% kept QD TYR 77 - HG LEU 31 9.44 +/- 0.65 0.329% * 1.7806% (0.27 0.02 0.02) = 0.006% HN GLY 59 - HG LEU 31 13.62 +/- 0.74 0.035% * 1.9418% (0.29 0.02 0.02) = 0.001% HD22 ASN 88 - HG LEU 31 18.56 +/- 0.62 0.005% * 4.3216% (0.65 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.398, support = 0.0147, residual support = 0.0147: HN TYR 77 - HG LEU 31 10.09 +/- 0.65 68.183% * 24.8409% (0.54 0.02 0.02) = 73.617% kept HN ASP- 75 - HG LEU 31 11.86 +/- 0.72 26.068% * 19.2389% (0.42 0.02 0.02) = 21.798% HD21 ASN 88 - HG LEU 31 18.95 +/- 0.85 1.710% * 25.7973% (0.56 0.02 0.02) = 1.917% HN PHE 16 - HG LEU 31 17.83 +/- 0.66 2.474% * 15.6469% (0.34 0.02 0.02) = 1.682% HE21 GLN 56 - HG LEU 31 19.13 +/- 1.38 1.565% * 14.4760% (0.32 0.02 0.02) = 0.985% Distance limit 5.50 A violated in 20 structures by 4.59 A, eliminated. Peak unassigned. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.382, support = 0.0136, residual support = 0.0136: HN LEU 50 - HG LEU 31 9.99 +/- 0.66 66.902% * 22.4502% (0.56 0.02 0.02) = 67.947% kept HN VAL 4 - HG LEU 31 11.83 +/- 0.25 24.561% * 25.6523% (0.64 0.02 0.02) = 28.503% HN THR 11 - HG LEU 31 14.52 +/- 0.38 7.198% * 9.7135% (0.24 0.02 0.02) = 3.163% HN ASN 88 - HG LEU 31 21.35 +/- 0.65 0.718% * 3.9934% (0.10 0.02 0.02) = 0.130% HN ASP- 104 - HG LEU 31 31.14 +/- 4.77 0.120% * 23.2111% (0.58 0.02 0.02) = 0.126% HN GLU- 98 - HG LEU 31 25.84 +/- 3.47 0.363% * 6.4536% (0.16 0.02 0.02) = 0.106% HN ASP- 105 - HG LEU 31 32.67 +/- 5.81 0.124% * 3.9934% (0.10 0.02 0.02) = 0.022% HN ARG+ 110 - HG LEU 31 45.43 +/- 7.03 0.014% * 4.5326% (0.11 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 4.49 A, eliminated. Peak unassigned. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 0.0123, residual support = 0.0123: HN ARG+ 78 - HG LEU 31 10.85 +/- 0.60 30.826% * 78.2071% (0.65 0.02 0.02) = 61.526% kept HN THR 62 - HG LEU 31 9.45 +/- 0.52 69.174% * 21.7929% (0.18 0.02 0.02) = 38.474% Distance limit 5.50 A violated in 20 structures by 5.35 A, eliminated. Peak unassigned. Peak 2126 (9.24, 1.26, 26.34 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN HIS 80 - HG LEU 31 9.21 +/- 0.54 41.016% * 37.9967% (0.64 0.02 0.02) = 45.595% HN ASP- 6 - HG LEU 31 9.20 +/- 0.39 40.751% * 32.3786% (0.54 0.02 0.02) = 38.602% HN GLY 76 - HG LEU 31 10.54 +/- 0.64 18.234% * 29.6247% (0.50 0.02 0.02) = 15.803% Peak unassigned. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.642, support = 0.02, residual support = 0.02: HN PHE 51 - HG LEU 31 10.36 +/- 0.65 100.000% *100.0000% (0.64 0.02 0.02) = 100.000% kept Distance limit 5.35 A violated in 20 structures by 5.01 A, eliminated. Peak unassigned. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 6.62, residual support = 62.5: HN PHE 51 - HB2 LEU 50 4.00 +/- 0.24 100.000% *100.0000% (0.87 6.62 62.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 1.23, residual support = 2.22: HN HIS 80 - HA LEU 50 3.80 +/- 0.22 99.476% * 97.4090% (0.97 1.23 2.22) = 99.993% kept HN GLY 76 - HA LEU 50 9.94 +/- 0.19 0.326% * 1.2379% (0.76 0.02 0.02) = 0.004% HN ASP- 6 - HA LEU 50 10.84 +/- 0.15 0.198% * 1.3530% (0.83 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 5.69, residual support = 67.2: HA GLN 49 - HB2 LEU 50 4.76 +/- 0.28 34.159% * 99.0384% (0.43 5.70 67.35) = 99.811% kept HA ILE 79 - HB2 LEU 50 4.23 +/- 0.55 65.682% * 0.0967% (0.12 0.02 0.02) = 0.187% HA THR 10 - HB2 LEU 50 12.00 +/- 0.48 0.121% * 0.2681% (0.33 0.02 0.02) = 0.001% HA ASN 12 - HB2 LEU 50 14.65 +/- 0.33 0.038% * 0.5967% (0.73 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 5.25, residual support = 67.3: HA GLN 49 - HB3 LEU 50 4.26 +/- 0.16 99.948% * 99.8454% (0.81 5.25 67.35) = 100.000% kept HA ASN 12 - HB3 LEU 50 15.06 +/- 0.32 0.052% * 0.1546% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.485, support = 0.0173, residual support = 0.0173: HA GLU- 60 - HG LEU 31 12.31 +/- 0.65 70.161% * 60.5393% (0.56 0.02 0.02) = 86.372% kept HA ASP- 83 - HG LEU 31 15.30 +/- 0.30 19.462% * 28.6922% (0.27 0.02 0.02) = 11.355% HA ASP- 54 - HG LEU 31 16.95 +/- 0.75 10.377% * 10.7685% (0.10 0.02 0.02) = 2.272% Distance limit 5.50 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.371, support = 0.0177, residual support = 10.9: HA ASP- 30 - HG LEU 31 7.69 +/- 0.32 86.920% * 11.1264% (0.42 0.02 12.32) = 88.497% kept HA TYR 77 - HG LEU 31 11.43 +/- 0.64 8.989% * 9.7375% (0.37 0.02 0.02) = 8.010% HA1 GLY 59 - HG LEU 31 14.54 +/- 0.86 2.143% * 7.7110% (0.29 0.02 0.02) = 1.512% HB THR 42 - HG LEU 31 15.65 +/- 0.57 1.256% * 13.1442% (0.50 0.02 0.02) = 1.511% HA GLN 56 - HG LEU 31 17.88 +/- 0.69 0.590% * 7.0709% (0.27 0.02 0.02) = 0.382% HA SER 103 - HG LEU 31 30.21 +/- 4.51 0.035% * 16.5986% (0.63 0.02 0.02) = 0.053% HA TYR 107 - HG LEU 31 38.25 +/- 6.43 0.015% * 16.8588% (0.64 0.02 0.02) = 0.023% HA MET 102 - HG LEU 31 28.60 +/- 4.46 0.051% * 2.3277% (0.09 0.02 0.02) = 0.011% HA SER 113 - HG LEU 31 55.74 +/- 7.40 0.001% * 15.4249% (0.58 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 2.19 A, eliminated. Peak unassigned. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 0.0164, residual support = 0.0164: T QB TYR 77 - HG LEU 31 8.01 +/- 0.60 74.336% * 31.6689% (0.65 0.02 0.02) = 82.061% kept HA ARG+ 74 - HG LEU 31 10.55 +/- 0.71 14.669% * 19.2509% (0.39 0.02 0.02) = 9.844% HB2 HIS 80 - HG LEU 31 11.57 +/- 0.48 8.356% * 17.9694% (0.37 0.02 0.02) = 5.234% HD2 ARG+ 74 - HG LEU 31 14.05 +/- 0.69 2.638% * 31.1109% (0.64 0.02 0.02) = 2.861% Distance limit 5.43 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.494, support = 0.02, residual support = 0.02: HA VAL 73 - HG LEU 31 8.30 +/- 0.89 99.001% * 81.3564% (0.50 0.02 0.02) = 99.769% kept HB2 ASN 12 - HG LEU 31 18.60 +/- 0.54 0.999% * 18.6436% (0.11 0.02 0.02) = 0.231% Distance limit 5.50 A violated in 20 structures by 2.80 A, eliminated. Peak unassigned. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.144, support = 0.921, residual support = 4.99: T HG2 MET 26 - HG LEU 31 4.58 +/- 0.22 97.462% * 74.1025% (0.14 0.92 5.00) = 99.769% kept HE3 LYS+ 32 - HG LEU 31 8.73 +/- 0.68 2.340% * 6.8216% (0.61 0.02 111.89) = 0.221% HD3 ARG+ 47 - HG LEU 31 14.46 +/- 0.38 0.102% * 3.5101% (0.32 0.02 0.02) = 0.005% HB2 ASP- 52 - HG LEU 31 16.18 +/- 0.71 0.051% * 4.9535% (0.45 0.02 0.02) = 0.004% HB3 PHE 91 - HG LEU 31 20.34 +/- 0.94 0.014% * 6.9594% (0.63 0.02 0.02) = 0.001% HB2 ASP- 55 - HG LEU 31 18.53 +/- 0.71 0.023% * 2.2258% (0.20 0.02 0.02) = 0.001% HB2 TYR 100 - HG LEU 31 25.99 +/- 4.68 0.008% * 1.4271% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 0.0139, residual support = 0.0139: QD1 ILE 79 - HG LEU 31 4.04 +/- 0.63 69.146% * 17.6001% (0.65 0.02 0.02) = 69.305% kept T QG2 VAL 73 - HG LEU 31 4.73 +/- 0.73 30.103% * 17.4831% (0.64 0.02 0.02) = 29.972% QG1 VAL 4 - HG LEU 31 10.03 +/- 0.35 0.382% * 17.6001% (0.65 0.02 0.02) = 0.383% QG2 VAL 4 - HG LEU 31 10.77 +/- 0.20 0.226% * 17.6001% (0.65 0.02 0.02) = 0.226% QG1 VAL 82 - HG LEU 31 12.41 +/- 0.33 0.094% * 12.1165% (0.45 0.02 0.02) = 0.065% QD1 LEU 57 - HG LEU 31 13.76 +/- 0.65 0.049% * 17.6001% (0.65 0.02 0.02) = 0.049% Distance limit 4.60 A violated in 3 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2139 (0.76, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 0.75, residual support = 7.24: QD1 LEU 61 - HB3 LEU 50 3.22 +/- 0.45 97.993% * 97.5314% (0.83 0.75 7.24) = 99.972% kept QG2 ILE 48 - HB3 LEU 50 6.66 +/- 0.65 1.748% * 1.3383% (0.43 0.02 0.02) = 0.024% QD2 LEU 35 - HB3 LEU 50 9.01 +/- 0.57 0.259% * 1.1303% (0.36 0.02 0.02) = 0.003% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 2.27, residual support = 28.7: QB ARG+ 78 - HB3 PHE 51 2.68 +/- 0.36 97.762% * 94.7651% (0.98 2.27 28.73) = 99.992% kept QG2 THR 10 - HB3 PHE 51 5.48 +/- 0.29 1.663% * 0.2583% (0.30 0.02 0.02) = 0.005% HB3 LYS+ 58 - HB3 PHE 51 6.84 +/- 0.38 0.512% * 0.5214% (0.61 0.02 39.89) = 0.003% QD1 LEU 71 - HB3 PHE 51 11.94 +/- 0.94 0.019% * 0.8337% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 PHE 51 11.93 +/- 0.59 0.018% * 0.7493% (0.88 0.02 0.02) = 0.000% HB2 LEU 61 - HB3 PHE 51 11.58 +/- 0.30 0.020% * 0.3435% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 PHE 51 15.27 +/- 0.41 0.004% * 0.2083% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 PHE 51 19.63 +/- 0.60 0.001% * 0.7248% (0.85 0.02 0.02) = 0.000% HB2 LEU 37 - HB3 PHE 51 19.97 +/- 0.57 0.001% * 0.5739% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 PHE 51 19.12 +/- 0.64 0.001% * 0.1860% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 PHE 51 39.75 +/- 6.62 0.000% * 0.8355% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.813, support = 2.38, residual support = 28.4: HG2 ARG+ 78 - HB3 PHE 51 4.88 +/- 1.00 42.194% * 95.6924% (0.82 2.40 28.73) = 99.002% kept QG2 THR 10 - HB3 PHE 51 5.48 +/- 0.29 21.889% * 0.9528% (0.98 0.02 0.02) = 0.511% HG2 LYS+ 58 - HB3 PHE 51 5.07 +/- 0.35 33.205% * 0.5780% (0.60 0.02 39.89) = 0.471% HG12 ILE 79 - HB3 PHE 51 8.04 +/- 0.55 2.378% * 0.1669% (0.17 0.02 7.07) = 0.010% HG13 ILE 9 - HB3 PHE 51 11.76 +/- 0.80 0.228% * 0.8797% (0.91 0.02 0.02) = 0.005% QB ALA 13 - HB3 PHE 51 14.56 +/- 0.44 0.060% * 0.6920% (0.71 0.02 0.02) = 0.001% HG2 LYS+ 66 - HB3 PHE 51 19.57 +/- 0.63 0.011% * 0.4639% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 PHE 51 19.35 +/- 0.55 0.011% * 0.4272% (0.44 0.02 0.02) = 0.000% QB ALA 65 - HB3 PHE 51 16.93 +/- 0.47 0.025% * 0.1470% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 2.96, residual support = 14.2: HA ASP- 55 - HB3 PHE 51 4.18 +/- 0.26 99.393% * 93.8592% (0.56 2.96 14.19) = 99.995% kept HA ASP- 75 - HB3 PHE 51 10.67 +/- 0.31 0.390% * 0.8978% (0.79 0.02 0.02) = 0.004% HA LYS+ 69 - HB3 PHE 51 13.79 +/- 0.62 0.086% * 1.1188% (0.98 0.02 0.02) = 0.001% HA ASN 29 - HB3 PHE 51 17.61 +/- 0.40 0.019% * 1.0607% (0.93 0.02 0.02) = 0.000% HA VAL 82 - HB3 PHE 51 14.08 +/- 0.38 0.073% * 0.2219% (0.19 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 PHE 51 20.03 +/- 0.58 0.009% * 1.0991% (0.96 0.02 0.02) = 0.000% HB2 SER 67 - HB3 PHE 51 17.34 +/- 0.69 0.021% * 0.3825% (0.34 0.02 0.02) = 0.000% HA ALA 65 - HB3 PHE 51 20.92 +/- 0.41 0.007% * 0.6801% (0.60 0.02 0.02) = 0.000% HA SER 95 - HB3 PHE 51 27.21 +/- 2.31 0.002% * 0.6801% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.761, support = 2.93, residual support = 14.2: HA ASP- 55 - HB2 PHE 51 3.40 +/- 0.26 99.865% * 95.7367% (0.76 2.93 14.19) = 99.999% kept HA ASP- 75 - HB2 PHE 51 11.70 +/- 0.41 0.080% * 0.7878% (0.92 0.02 0.02) = 0.001% HA LYS+ 69 - HB2 PHE 51 14.49 +/- 0.67 0.022% * 0.7321% (0.85 0.02 0.02) = 0.000% HA VAL 82 - HB2 PHE 51 15.07 +/- 0.57 0.018% * 0.3064% (0.36 0.02 0.02) = 0.000% HA ASN 29 - HB2 PHE 51 18.70 +/- 0.71 0.005% * 0.6239% (0.73 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PHE 51 20.74 +/- 0.61 0.002% * 0.6819% (0.79 0.02 0.02) = 0.000% HB2 SER 67 - HB2 PHE 51 18.24 +/- 0.80 0.006% * 0.1430% (0.17 0.02 0.02) = 0.000% HA ALA 65 - HB2 PHE 51 21.62 +/- 0.58 0.002% * 0.3064% (0.36 0.02 0.02) = 0.000% HA SER 95 - HB2 PHE 51 27.55 +/- 2.35 0.000% * 0.6819% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 130.0: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 100.000% * 99.2973% (0.85 5.00 130.01) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 23.89 +/- 1.67 0.000% * 0.4341% (0.93 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 23.73 +/- 0.52 0.000% * 0.2686% (0.58 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 8.84, residual support = 129.6: T HA LEU 57 - HA PHE 51 2.69 +/- 0.34 100.000% *100.0000% (0.50 8.84 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 5.68, residual support = 39.9: T HG2 LYS+ 58 - HA PHE 51 2.28 +/- 0.47 99.713% * 98.0580% (0.92 5.68 39.89) = 99.999% kept QG2 THR 10 - HA PHE 51 7.75 +/- 0.28 0.127% * 0.3570% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA PHE 51 7.76 +/- 1.12 0.118% * 0.0627% (0.17 0.02 28.73) = 0.000% HB2 ARG+ 74 - HA PHE 51 9.94 +/- 0.61 0.033% * 0.1105% (0.29 0.02 0.02) = 0.000% QB ALA 65 - HA PHE 51 15.44 +/- 0.53 0.002% * 0.2866% (0.76 0.02 0.02) = 0.000% QB ALA 13 - HA PHE 51 15.85 +/- 0.42 0.002% * 0.3210% (0.86 0.02 0.02) = 0.000% HG13 ILE 9 - HA PHE 51 13.83 +/- 0.78 0.004% * 0.0892% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA PHE 51 17.99 +/- 0.66 0.001% * 0.3571% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA PHE 51 18.01 +/- 0.56 0.001% * 0.3579% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 5.74, residual support = 130.0: QD PHE 51 - HA PHE 51 3.03 +/- 0.32 99.959% * 99.4871% (0.58 5.74 130.01) = 100.000% kept QD TYR 5 - HA PHE 51 11.44 +/- 0.45 0.041% * 0.5129% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 0.323, residual support = 8.39: QE TYR 77 - HA PHE 51 4.81 +/- 0.33 89.274% * 12.4352% (0.24 0.60 15.49) = 54.169% kept HE22 GLN 56 - HA PHE 51 7.62 +/- 1.12 10.726% * 87.5648% (0.95 1.05 27.27) = 45.831% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.72, residual support = 46.2: O HN ASP- 52 - HA PHE 51 2.34 +/- 0.07 99.998% * 99.0066% (0.88 5.72 46.21) = 100.000% kept HN ASP- 70 - HA PHE 51 14.55 +/- 0.54 0.002% * 0.3001% (0.76 0.02 0.02) = 0.000% HN ASP- 90 - HA PHE 51 18.24 +/- 1.03 0.000% * 0.3617% (0.92 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 22.40 +/- 1.86 0.000% * 0.0742% (0.19 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 50.67 +/- 7.68 0.000% * 0.2574% (0.66 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 8.1, residual support = 39.9: HN LYS+ 58 - HA PHE 51 2.63 +/- 0.26 99.965% * 99.9300% (0.94 8.10 39.89) = 100.000% kept HN THR 10 - HA PHE 51 10.31 +/- 0.33 0.035% * 0.0700% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 6.92, residual support = 130.0: O HN PHE 51 - HA PHE 51 2.93 +/- 0.01 100.000% *100.0000% (0.73 6.92 130.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.23, residual support = 130.0: O T QD PHE 51 - HB2 PHE 51 2.31 +/- 0.10 99.995% * 99.4375% (0.58 5.23 130.01) = 100.000% kept QD TYR 5 - HB2 PHE 51 12.12 +/- 0.60 0.005% * 0.5625% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.73, residual support = 130.0: T QE PHE 51 - HB2 PHE 51 4.43 +/- 0.03 99.023% * 99.9125% (0.90 3.73 130.01) = 99.999% kept HD2 HIS 80 - HB2 PHE 51 9.65 +/- 0.45 0.977% * 0.0875% (0.15 0.02 25.20) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 5.38, residual support = 46.2: HN ASP- 52 - HB2 PHE 51 2.95 +/- 0.40 54.259% * 98.6967% (0.69 5.38 46.21) = 99.924% kept HN ASP- 55 - HB2 PHE 51 3.05 +/- 0.52 45.735% * 0.0885% (0.17 0.02 14.19) = 0.076% HN ASP- 70 - HB2 PHE 51 16.37 +/- 0.63 0.004% * 0.4876% (0.92 0.02 0.02) = 0.000% HN ASP- 90 - HB2 PHE 51 17.75 +/- 0.96 0.002% * 0.5007% (0.94 0.02 0.02) = 0.000% HN THR 111 - HB2 PHE 51 50.39 +/- 7.35 0.000% * 0.2265% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 2.43, residual support = 28.7: HN ARG+ 78 - HB2 PHE 51 4.30 +/- 0.39 99.922% * 99.7712% (0.95 2.43 28.73) = 100.000% kept HN THR 62 - HB2 PHE 51 14.35 +/- 0.36 0.078% * 0.2288% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.54, residual support = 130.0: O HN PHE 51 - HB2 PHE 51 3.48 +/- 0.29 100.000% *100.0000% (0.73 6.54 130.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 5.29, residual support = 130.0: O T QD PHE 51 - HB3 PHE 51 2.60 +/- 0.11 99.983% * 99.4436% (0.60 5.29 130.01) = 100.000% kept QD TYR 5 - HB3 PHE 51 11.18 +/- 0.47 0.017% * 0.5564% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 6.19, residual support = 46.2: HN ASP- 52 - HB3 PHE 51 3.97 +/- 0.15 49.449% * 98.8666% (0.71 6.20 46.21) = 99.920% kept HN ASP- 55 - HB3 PHE 51 3.97 +/- 0.48 50.531% * 0.0769% (0.17 0.02 14.19) = 0.079% HN ASP- 70 - HB3 PHE 51 15.73 +/- 0.55 0.013% * 0.4240% (0.95 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 51 17.57 +/- 0.98 0.008% * 0.4355% (0.97 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 51 49.72 +/- 7.01 0.000% * 0.1970% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 6.4, residual support = 130.0: O HN PHE 51 - HB3 PHE 51 2.37 +/- 0.25 100.000% *100.0000% (0.95 6.40 130.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 2.43, residual support = 12.7: O HN GLY 53 - HA2 GLY 53 2.95 +/- 0.01 39.562% * 86.6439% (0.38 2.91 15.16) = 83.659% kept O HN GLY 40 - HA2 GLY 40 2.75 +/- 0.07 60.435% * 11.0793% (0.03 5.37 27.37) = 16.341% HN VAL 97 - HA2 GLY 40 16.63 +/- 2.46 0.002% * 0.3020% (0.19 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 22.85 +/- 0.51 0.000% * 0.1532% (0.10 0.02 0.02) = 0.000% HN VAL 97 - HA2 GLY 53 32.89 +/- 2.26 0.000% * 1.1220% (0.72 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 24.41 +/- 0.40 0.000% * 0.1603% (0.10 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 60.09 +/- 6.54 0.000% * 0.1144% (0.07 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 53 74.22 +/- 7.47 0.000% * 0.4249% (0.27 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 3.07, residual support = 17.3: HN ASP- 55 - HA2 GLY 53 5.19 +/- 0.19 32.553% * 96.1354% (0.41 3.08 17.32) = 99.672% kept HN VAL 39 - HA2 GLY 40 4.82 +/- 0.08 50.688% * 0.1220% (0.08 0.02 68.88) = 0.197% HN GLN 56 - HA2 GLY 53 5.81 +/- 0.17 16.479% * 0.2454% (0.16 0.02 2.00) = 0.129% HN MET 102 - HA2 GLY 40 16.52 +/- 4.69 0.188% * 0.2909% (0.19 0.02 0.02) = 0.002% HN SER 103 - HA2 GLY 40 18.48 +/- 4.57 0.046% * 0.2038% (0.13 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 53 17.71 +/- 0.46 0.021% * 0.3761% (0.25 0.02 0.02) = 0.000% HN VAL 39 - HA2 GLY 53 20.68 +/- 0.48 0.008% * 0.4532% (0.30 0.02 0.02) = 0.000% HN LEU 28 - HA2 GLY 40 19.88 +/- 0.22 0.010% * 0.1012% (0.07 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 40 24.76 +/- 0.66 0.003% * 0.1680% (0.11 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 53 35.18 +/- 3.02 0.000% * 1.0806% (0.71 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 53 36.24 +/- 3.64 0.000% * 0.7573% (0.50 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 40 25.11 +/- 0.73 0.003% * 0.0661% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 2.91, residual support = 15.2: O HN GLY 53 - HA1 GLY 53 2.45 +/- 0.07 100.000% * 99.1401% (0.59 2.91 15.16) = 100.000% kept HN VAL 97 - HA1 GLY 53 31.27 +/- 2.19 0.000% * 0.7109% (0.61 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 72.92 +/- 7.30 0.000% * 0.1491% (0.13 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 2.63, residual support = 34.2: O HA ASP- 54 - HB3 ASP- 54 2.99 +/- 0.06 99.953% * 97.6823% (0.17 2.63 34.23) = 100.000% kept HA ILE 79 - HB3 ASP- 54 11.51 +/- 0.31 0.032% * 0.8022% (0.19 0.02 0.02) = 0.000% HA THR 10 - HB3 ASP- 54 14.12 +/- 0.81 0.010% * 0.6974% (0.16 0.02 0.02) = 0.000% HA ASN 12 - HB3 ASP- 54 15.63 +/- 0.91 0.005% * 0.3305% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 22.82 +/- 0.52 0.001% * 0.4876% (0.11 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 2.31, residual support = 34.2: O HA ASP- 54 - HB2 ASP- 54 2.71 +/- 0.13 99.974% * 96.6476% (0.15 2.31 34.23) = 100.000% kept HA ILE 79 - HB2 ASP- 54 11.50 +/- 0.40 0.019% * 1.0331% (0.18 0.02 0.02) = 0.000% HA THR 10 - HB2 ASP- 54 14.20 +/- 0.73 0.005% * 1.1418% (0.20 0.02 0.02) = 0.000% HA ASN 12 - HB2 ASP- 54 16.25 +/- 0.77 0.002% * 0.7452% (0.13 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 23.24 +/- 0.45 0.000% * 0.4323% (0.08 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.185, support = 3.94, residual support = 34.2: O HN ASP- 54 - HB2 ASP- 54 3.14 +/- 0.37 99.994% * 98.2278% (0.18 3.94 34.23) = 100.000% kept HN LEU 71 - HB2 ASP- 54 18.00 +/- 0.87 0.003% * 0.2086% (0.08 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 54 21.61 +/- 1.02 0.001% * 0.3596% (0.13 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 54 21.49 +/- 0.47 0.001% * 0.3147% (0.12 0.02 0.02) = 0.000% HN ASP- 30 - HB2 ASP- 54 23.83 +/- 0.57 0.001% * 0.5509% (0.20 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 54 41.33 +/- 6.16 0.000% * 0.1100% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 54 62.69 +/- 8.11 0.000% * 0.2285% (0.08 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.56, residual support = 34.2: O HN ASP- 54 - HB3 ASP- 54 3.14 +/- 0.25 99.994% * 98.4653% (0.17 4.56 34.23) = 100.000% kept HN LEU 71 - HB3 ASP- 54 18.34 +/- 0.80 0.003% * 0.1806% (0.07 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 20.82 +/- 1.12 0.001% * 0.3114% (0.12 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 21.68 +/- 0.45 0.001% * 0.2725% (0.10 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 24.10 +/- 0.41 0.001% * 0.4770% (0.18 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 40.90 +/- 6.33 0.000% * 0.0953% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 62.21 +/- 8.35 0.000% * 0.1979% (0.08 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 0.02, residual support = 0.848: HN ASP- 52 - HB3 ASP- 54 5.97 +/- 0.40 99.850% * 25.8306% (0.17 0.02 0.85) = 99.869% kept HN ASP- 70 - HB3 ASP- 54 19.98 +/- 0.74 0.074% * 22.4062% (0.15 0.02 0.02) = 0.064% HN ASP- 90 - HB3 ASP- 54 21.01 +/- 1.12 0.061% * 27.0045% (0.18 0.02 0.02) = 0.064% HN ASP- 93 - HB3 ASP- 54 26.53 +/- 1.71 0.015% * 5.5376% (0.04 0.02 0.02) = 0.003% HN THR 111 - HB3 ASP- 54 52.97 +/- 7.97 0.000% * 19.2210% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 0.49 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.0, residual support = 23.2: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 2.00 23.24) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2174 (2.96, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.0, residual support = 23.2: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 99.912% * 95.3459% (0.93 2.00 23.24) = 99.999% kept HB2 PHE 51 - HB3 ASP- 55 5.71 +/- 0.31 0.087% * 0.7352% (0.71 0.02 14.19) = 0.001% HE3 LYS+ 58 - HB3 ASP- 55 11.63 +/- 0.84 0.001% * 0.5061% (0.49 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 17.73 +/- 1.32 0.000% * 0.5061% (0.49 0.02 0.02) = 0.000% T HG2 MET 26 - HB3 ASP- 55 23.18 +/- 0.64 0.000% * 0.9100% (0.88 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 26.54 +/- 1.02 0.000% * 0.5061% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 55 26.92 +/- 1.19 0.000% * 0.5061% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 ASP- 55 23.46 +/- 1.31 0.000% * 0.2142% (0.21 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 40.97 +/- 8.05 0.000% * 0.7703% (0.75 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.742, support = 0.0198, residual support = 0.0198: HN ASP- 52 - HB3 ASP- 55 7.18 +/- 0.31 99.196% * 24.6383% (0.75 0.02 0.02) = 99.010% kept HN ASP- 90 - HB3 ASP- 55 16.76 +/- 1.10 0.676% * 30.7695% (0.94 0.02 0.02) = 0.843% HN ASP- 70 - HB3 ASP- 55 21.89 +/- 0.64 0.127% * 28.4038% (0.86 0.02 0.02) = 0.146% HN THR 111 - HB3 ASP- 55 50.27 +/- 8.68 0.002% * 16.1885% (0.49 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 1.68 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 3.91, residual support = 23.2: O HN ASP- 55 - HA ASP- 55 2.45 +/- 0.23 98.689% * 95.1393% (0.45 3.91 23.24) = 99.994% kept HN ASP- 52 - HA ASP- 55 5.67 +/- 0.33 0.791% * 0.4071% (0.37 0.02 0.02) = 0.003% HN ASP- 70 - HA LYS+ 66 6.01 +/- 0.19 0.509% * 0.3926% (0.36 0.02 13.82) = 0.002% HN ASP- 70 - HA ASN 29 12.30 +/- 0.15 0.007% * 0.2397% (0.22 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 55 16.15 +/- 0.97 0.001% * 0.8289% (0.76 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 55 19.68 +/- 0.57 0.000% * 1.0260% (0.94 0.02 0.02) = 0.000% HN ASP- 52 - HA LYS+ 66 19.62 +/- 0.64 0.000% * 0.1558% (0.14 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 18.97 +/- 0.55 0.001% * 0.0951% (0.09 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 23.29 +/- 1.03 0.000% * 0.1936% (0.18 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 28.21 +/- 6.41 0.000% * 0.0864% (0.08 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 21.47 +/- 0.61 0.000% * 0.1136% (0.10 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 23.34 +/- 0.64 0.000% * 0.1861% (0.17 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 37.04 +/- 7.73 0.000% * 0.1416% (0.13 0.02 0.02) = 0.000% HN SER 103 - HA ASP- 55 32.91 +/- 4.14 0.000% * 0.3700% (0.34 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 30.88 +/- 1.10 0.000% * 0.3172% (0.29 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 47.63 +/- 9.98 0.000% * 0.0444% (0.04 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 55.05 +/-11.78 0.000% * 0.0727% (0.07 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 49.44 +/- 7.71 0.000% * 0.1899% (0.17 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 0.0174, residual support = 0.0174: HN HIS 80 - HA ASP- 55 8.51 +/- 0.40 79.327% * 21.7325% (1.00 0.02 0.02) = 87.044% kept HN GLY 76 - HA ASP- 55 12.77 +/- 0.33 7.107% * 19.5338% (0.90 0.02 0.02) = 7.009% HN ASP- 6 - HA ASP- 55 14.99 +/- 0.37 2.696% * 20.6038% (0.94 0.02 0.02) = 2.804% HN HIS 80 - HA ASN 29 13.18 +/- 0.40 5.952% * 5.0771% (0.23 0.02 0.02) = 1.526% HN ASP- 6 - HA LYS+ 66 17.06 +/- 0.29 1.244% * 7.8845% (0.36 0.02 0.02) = 0.495% HN HIS 80 - HA LYS+ 66 18.36 +/- 0.29 0.797% * 8.3164% (0.38 0.02 0.02) = 0.334% HN ASP- 6 - HA ASN 29 16.92 +/- 0.19 1.311% * 4.8135% (0.22 0.02 0.02) = 0.319% HN GLY 76 - HA LYS+ 66 18.69 +/- 0.38 0.726% * 7.4750% (0.34 0.02 0.02) = 0.274% HN GLY 76 - HA ASN 29 18.25 +/- 0.34 0.840% * 4.5635% (0.21 0.02 0.02) = 0.194% Distance limit 4.98 A violated in 20 structures by 3.52 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.41, residual support = 23.2: O HN ASP- 55 - HB2 ASP- 55 3.43 +/- 0.25 98.764% * 96.7126% (0.42 3.41 23.24) = 99.994% kept HN ASP- 52 - HB2 ASP- 55 7.38 +/- 0.40 1.227% * 0.4742% (0.35 0.02 0.02) = 0.006% HN ASP- 90 - HB2 ASP- 55 17.14 +/- 0.89 0.007% * 0.9656% (0.71 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 55 21.82 +/- 0.60 0.002% * 1.1952% (0.88 0.02 0.02) = 0.000% HN SER 103 - HB2 ASP- 55 34.30 +/- 4.53 0.000% * 0.4310% (0.32 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 55 50.17 +/- 8.37 0.000% * 0.2213% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.818, support = 5.88, residual support = 210.8: O T HB2 GLN 56 - HA GLN 56 2.52 +/- 0.09 48.308% * 98.7856% (0.82 5.88 210.94) = 99.917% kept O T HG3 GLN 56 - HA GLN 56 2.50 +/- 0.18 51.685% * 0.0763% (0.19 0.02 210.94) = 0.083% HG3 GLN 49 - HA GLN 56 11.11 +/- 0.51 0.007% * 0.0854% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLN 56 19.17 +/- 0.48 0.000% * 0.3396% (0.83 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 21.90 +/- 0.55 0.000% * 0.3396% (0.83 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 21.75 +/- 0.76 0.000% * 0.2743% (0.67 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 19.19 +/- 0.37 0.000% * 0.0529% (0.13 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 26.12 +/- 2.89 0.000% * 0.0464% (0.11 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2180 (1.91, 4.40, 54.49 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 6.84, residual support = 210.9: O T HB3 GLN 56 - HA GLN 56 3.04 +/- 0.03 99.986% * 98.6251% (0.72 6.84 210.94) = 100.000% kept QB GLU- 94 - HA GLN 56 21.75 +/- 2.82 0.001% * 0.3297% (0.83 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 56 15.37 +/- 0.80 0.006% * 0.0583% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLN 56 20.63 +/- 0.65 0.001% * 0.3319% (0.83 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 19.73 +/- 0.97 0.001% * 0.1368% (0.34 0.02 0.02) = 0.000% QB GLU- 89 - HA GLN 56 18.22 +/- 1.28 0.002% * 0.0658% (0.17 0.02 0.02) = 0.000% T HB3 LYS+ 33 - HA GLN 56 24.52 +/- 0.48 0.000% * 0.2984% (0.75 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 21.22 +/- 0.68 0.001% * 0.0513% (0.13 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 30.24 +/- 2.89 0.000% * 0.1027% (0.26 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.95, residual support = 210.9: O HN GLN 56 - HA GLN 56 2.89 +/- 0.05 92.615% * 97.3944% (0.31 5.95 210.94) = 99.973% kept HN ASP- 55 - HA GLN 56 4.54 +/- 0.42 7.384% * 0.3275% (0.31 0.02 8.93) = 0.027% HN LEU 28 - HA GLN 56 20.24 +/- 0.36 0.001% * 0.4591% (0.44 0.02 0.02) = 0.000% HN VAL 39 - HA GLN 56 22.41 +/- 0.54 0.000% * 0.5293% (0.51 0.02 0.02) = 0.000% HN MET 102 - HA GLN 56 34.16 +/- 3.27 0.000% * 0.8649% (0.83 0.02 0.02) = 0.000% HN SER 103 - HA GLN 56 35.32 +/- 4.23 0.000% * 0.4248% (0.41 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 8.63, residual support = 78.5: O HN LEU 57 - HA GLN 56 2.25 +/- 0.06 99.996% * 99.3563% (0.67 8.63 78.48) = 100.000% kept HN LEU 61 - HA GLN 56 12.91 +/- 0.22 0.003% * 0.1399% (0.41 0.02 0.02) = 0.000% HN GLU- 19 - HA GLN 56 19.76 +/- 0.46 0.000% * 0.2720% (0.79 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 15.99 +/- 0.40 0.001% * 0.0640% (0.19 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 24.00 +/- 2.29 0.000% * 0.0389% (0.11 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 29.44 +/- 1.78 0.000% * 0.1289% (0.37 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.343, support = 4.6, residual support = 210.8: O HN GLN 56 - HB2 GLN 56 3.68 +/- 0.11 88.864% * 96.6603% (0.34 4.61 210.94) = 99.946% kept HN ASP- 55 - HB2 GLN 56 5.37 +/- 0.50 11.130% * 0.4198% (0.34 0.02 8.93) = 0.054% HN LEU 28 - HB2 GLN 56 19.70 +/- 0.53 0.004% * 0.5885% (0.48 0.02 0.02) = 0.000% HN VAL 39 - HB2 GLN 56 23.55 +/- 0.38 0.001% * 0.6784% (0.56 0.02 0.02) = 0.000% HN MET 102 - HB2 GLN 56 35.80 +/- 3.24 0.000% * 1.1086% (0.91 0.02 0.02) = 0.000% HN SER 103 - HB2 GLN 56 36.98 +/- 4.18 0.000% * 0.5444% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.75, residual support = 78.5: HN LEU 57 - HB2 GLN 56 3.76 +/- 0.33 99.923% * 99.1787% (0.73 6.75 78.48) = 100.000% kept HN LEU 61 - HB2 GLN 56 13.15 +/- 0.27 0.060% * 0.1786% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB2 GLN 56 20.61 +/- 0.39 0.004% * 0.3470% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB2 GLN 56 17.48 +/- 0.31 0.011% * 0.0817% (0.20 0.02 0.02) = 0.000% HN MET 1 - HB2 GLN 56 28.03 +/- 1.81 0.001% * 0.1645% (0.41 0.02 0.02) = 0.000% HN GLU- 94 - HB2 GLN 56 25.76 +/- 2.44 0.001% * 0.0496% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.665, support = 5.75, residual support = 210.9: O HN GLN 56 - HB3 GLN 56 2.57 +/- 0.21 91.983% * 98.2883% (0.66 5.75 210.94) = 99.994% kept HN ASP- 55 - HB3 GLN 56 4.11 +/- 0.58 8.015% * 0.0637% (0.12 0.02 8.93) = 0.006% HN LEU 28 - HB3 GLN 56 19.10 +/- 0.46 0.001% * 0.4083% (0.79 0.02 0.02) = 0.000% HN VAL 39 - HB3 GLN 56 22.72 +/- 0.38 0.000% * 0.4346% (0.85 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 20.71 +/- 0.35 0.000% * 0.1174% (0.23 0.02 0.02) = 0.000% HN MET 102 - HB3 GLN 56 35.48 +/- 3.11 0.000% * 0.3598% (0.70 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 34.45 +/- 2.74 0.000% * 0.1174% (0.23 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 36.63 +/- 3.99 0.000% * 0.0932% (0.18 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLN 56 55.88 +/- 8.64 0.000% * 0.1174% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 7.35, residual support = 78.5: HN LEU 57 - HB3 GLN 56 4.44 +/- 0.16 99.795% * 99.2449% (0.73 7.35 78.48) = 100.000% kept HN LEU 61 - HB3 GLN 56 13.08 +/- 0.32 0.153% * 0.1642% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HB3 GLN 56 19.18 +/- 0.39 0.016% * 0.3190% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HB3 GLN 56 17.04 +/- 0.27 0.032% * 0.0751% (0.20 0.02 0.02) = 0.000% HN MET 1 - HB3 GLN 56 26.76 +/- 1.85 0.002% * 0.1512% (0.41 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLN 56 26.13 +/- 2.27 0.003% * 0.0456% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 3.94, residual support = 210.9: O HE22 GLN 56 - HG2 GLN 56 3.76 +/- 0.33 98.080% * 99.8270% (0.89 3.94 210.94) = 99.998% kept QE TYR 77 - HG2 GLN 56 8.07 +/- 0.70 1.485% * 0.0810% (0.14 0.02 0.02) = 0.001% HN GLY 59 - HG2 GLN 56 9.47 +/- 0.22 0.436% * 0.0920% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.75, residual support = 210.9: O HE21 GLN 56 - HG2 GLN 56 3.20 +/- 0.64 99.933% * 99.4513% (0.74 5.75 210.94) = 100.000% kept HN TYR 77 - HG2 GLN 56 12.69 +/- 1.31 0.048% * 0.1937% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG2 GLN 56 14.71 +/- 1.42 0.018% * 0.2794% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG2 GLN 56 22.29 +/- 1.37 0.001% * 0.0756% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 5.87, residual support = 210.7: HN GLN 56 - HG2 GLN 56 3.83 +/- 0.83 76.602% * 97.3641% (0.35 5.88 210.94) = 99.896% kept HN ASP- 55 - HG2 GLN 56 4.93 +/- 1.07 23.393% * 0.3313% (0.35 0.02 8.93) = 0.104% HN LEU 28 - HG2 GLN 56 21.50 +/- 0.82 0.003% * 0.4645% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG2 GLN 56 24.52 +/- 0.88 0.001% * 0.5354% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG2 GLN 56 36.61 +/- 3.28 0.000% * 0.8750% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG2 GLN 56 37.69 +/- 4.32 0.000% * 0.4297% (0.45 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 7.94, residual support = 78.5: HN LEU 57 - HG2 GLN 56 4.98 +/- 0.20 99.827% * 99.0464% (0.41 7.94 78.48) = 100.000% kept HN LEU 61 - HG2 GLN 56 15.04 +/- 0.38 0.140% * 0.1101% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HG2 GLN 56 20.75 +/- 1.39 0.024% * 0.5371% (0.89 0.02 0.02) = 0.000% HN GLU- 94 - HG2 GLN 56 26.77 +/- 2.34 0.005% * 0.2089% (0.35 0.02 0.02) = 0.000% HN MET 1 - HG2 GLN 56 28.82 +/- 2.35 0.003% * 0.0975% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.74, residual support = 210.9: O HE21 GLN 56 - HG3 GLN 56 2.81 +/- 0.65 99.967% * 99.4506% (0.74 5.74 210.94) = 100.000% kept HN TYR 77 - HG3 GLN 56 12.52 +/- 0.48 0.024% * 0.1939% (0.41 0.02 0.02) = 0.000% HN ASP- 75 - HG3 GLN 56 14.85 +/- 0.76 0.008% * 0.2798% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HG3 GLN 56 21.85 +/- 0.59 0.001% * 0.0757% (0.16 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 3.67, residual support = 210.9: O HE22 GLN 56 - HG3 GLN 56 3.49 +/- 0.44 99.037% * 99.8145% (0.89 3.67 210.94) = 99.999% kept QE TYR 77 - HG3 GLN 56 8.30 +/- 0.21 0.672% * 0.0869% (0.14 0.02 0.02) = 0.001% HN GLY 59 - HG3 GLN 56 9.57 +/- 0.19 0.291% * 0.0986% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.19, residual support = 210.7: HN GLN 56 - HG3 GLN 56 3.09 +/- 0.35 74.412% * 97.4967% (0.35 6.20 210.94) = 99.889% kept HN ASP- 55 - HG3 GLN 56 4.06 +/- 0.90 25.587% * 0.3147% (0.35 0.02 8.93) = 0.111% HN LEU 28 - HG3 GLN 56 21.62 +/- 0.41 0.001% * 0.4411% (0.49 0.02 0.02) = 0.000% HN VAL 39 - HG3 GLN 56 23.90 +/- 0.71 0.000% * 0.5085% (0.56 0.02 0.02) = 0.000% HN MET 102 - HG3 GLN 56 35.89 +/- 3.32 0.000% * 0.8310% (0.92 0.02 0.02) = 0.000% HN SER 103 - HG3 GLN 56 36.96 +/- 4.24 0.000% * 0.4081% (0.45 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 7.84, residual support = 78.5: HN LEU 57 - HG3 GLN 56 4.67 +/- 0.14 99.851% * 99.2918% (0.74 7.84 78.48) = 100.000% kept HN LEU 61 - HG3 GLN 56 14.99 +/- 0.24 0.093% * 0.1540% (0.45 0.02 0.02) = 0.000% HN GLU- 19 - HG3 GLN 56 20.00 +/- 0.76 0.017% * 0.2992% (0.87 0.02 0.02) = 0.000% HN VAL 82 - HG3 GLN 56 17.87 +/- 0.50 0.033% * 0.0704% (0.21 0.02 0.02) = 0.000% HN MET 1 - HG3 GLN 56 29.06 +/- 1.97 0.002% * 0.1418% (0.41 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLN 56 26.26 +/- 2.19 0.004% * 0.0428% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 9.5, residual support = 129.6: T QD PHE 51 - HA LEU 57 3.22 +/- 0.43 99.978% * 99.7973% (0.67 9.50 129.60) = 100.000% kept QD TYR 5 - HA LEU 57 13.51 +/- 0.53 0.022% * 0.2027% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 5.94, residual support = 105.4: HN GLY 59 - HA LEU 57 3.55 +/- 0.20 99.989% * 99.8617% (0.69 5.94 105.45) = 100.000% kept HD22 ASN 88 - HA LEU 57 16.49 +/- 1.02 0.011% * 0.1383% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 8.37, residual support = 270.0: O HN LEU 57 - HA LEU 57 2.81 +/- 0.04 99.867% * 99.0954% (0.31 8.37 269.95) = 100.000% kept HN LEU 61 - HA LEU 57 8.52 +/- 0.23 0.131% * 0.1045% (0.14 0.02 0.02) = 0.000% HN GLU- 19 - HA LEU 57 18.31 +/- 0.43 0.001% * 0.5095% (0.66 0.02 0.02) = 0.000% HN GLU- 94 - HA LEU 57 21.24 +/- 2.36 0.001% * 0.1981% (0.26 0.02 0.02) = 0.000% HN MET 1 - HA LEU 57 27.99 +/- 1.53 0.000% * 0.0925% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 9.83, residual support = 164.5: O HN LYS+ 58 - HA LEU 57 2.18 +/- 0.01 99.994% * 99.8534% (0.62 9.83 164.45) = 100.000% kept HN THR 10 - HA LEU 57 11.06 +/- 0.34 0.006% * 0.1466% (0.44 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2199 (4.39, 1.57, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.286, support = 3.52, residual support = 46.0: HA GLN 56 - HB2 LEU 57 4.68 +/- 0.14 61.543% * 40.4474% (0.49 6.01 78.48) = 58.571% kept T HA LYS+ 58 - HB2 LEU 57 5.36 +/- 0.48 29.911% * 58.8294% (0.58 7.30 164.45) = 41.404% HA1 GLY 59 - HB2 LEU 57 6.64 +/- 0.61 8.515% * 0.1256% (0.46 0.02 105.45) = 0.025% HA ASP- 70 - HB2 LEU 57 17.71 +/- 0.51 0.021% * 0.2214% (0.80 0.02 0.02) = 0.000% HA VAL 4 - HB2 LEU 57 22.58 +/- 0.62 0.005% * 0.0833% (0.30 0.02 0.02) = 0.000% HB THR 42 - HB2 LEU 57 22.75 +/- 0.50 0.005% * 0.0617% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LEU 57 47.71 +/- 8.61 0.000% * 0.1925% (0.70 0.02 0.02) = 0.000% HA SER 113 - HB2 LEU 57 56.62 +/- 9.21 0.000% * 0.0389% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.83, residual support = 270.0: O HN LEU 57 - HB2 LEU 57 2.51 +/- 0.14 99.959% * 99.3703% (0.64 8.83 269.95) = 100.000% kept HN LEU 61 - HB2 LEU 57 9.52 +/- 0.29 0.035% * 0.1369% (0.39 0.02 0.02) = 0.000% HN VAL 82 - HB2 LEU 57 13.33 +/- 0.90 0.005% * 0.0626% (0.18 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 57 20.37 +/- 1.17 0.000% * 0.2660% (0.76 0.02 0.02) = 0.000% HN GLU- 94 - HB2 LEU 57 20.22 +/- 2.51 0.001% * 0.0381% (0.11 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 30.53 +/- 1.52 0.000% * 0.1261% (0.36 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 3.72, residual support = 129.6: T QE PHE 51 - HB2 LEU 57 4.14 +/- 1.17 98.471% * 99.5187% (0.61 3.72 129.60) = 99.992% kept HD2 HIS 80 - HB2 LEU 57 8.82 +/- 0.95 1.529% * 0.4813% (0.55 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 8.67, residual support = 164.5: HN LYS+ 58 - HB2 LEU 57 4.32 +/- 0.08 99.812% * 99.8339% (0.72 8.67 164.45) = 100.000% kept HN THR 10 - HB2 LEU 57 12.71 +/- 1.07 0.188% * 0.1661% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2203 (4.40, 1.16, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.871, support = 6.02, residual support = 78.4: HA GLN 56 - HB3 LEU 57 4.51 +/- 0.22 72.713% * 98.4055% (0.87 6.02 78.48) = 99.933% kept HA LYS+ 58 - HB3 LEU 57 5.66 +/- 0.43 20.906% * 0.1328% (0.35 0.02 164.45) = 0.039% HA1 GLY 59 - HB3 LEU 57 6.99 +/- 0.57 6.351% * 0.3174% (0.85 0.02 105.45) = 0.028% HA ASP- 70 - HB3 LEU 57 17.95 +/- 0.77 0.020% * 0.3070% (0.82 0.02 0.02) = 0.000% HB THR 42 - HB3 LEU 57 22.60 +/- 0.74 0.005% * 0.2146% (0.57 0.02 0.02) = 0.000% HA VAL 4 - HB3 LEU 57 22.54 +/- 0.54 0.005% * 0.0479% (0.13 0.02 0.02) = 0.000% HA SER 103 - HB3 LEU 57 33.11 +/- 4.55 0.001% * 0.1207% (0.32 0.02 0.02) = 0.000% HA TYR 107 - HB3 LEU 57 40.36 +/- 8.07 0.000% * 0.1092% (0.29 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LEU 57 47.66 +/- 8.62 0.000% * 0.1862% (0.50 0.02 0.02) = 0.000% HA SER 113 - HB3 LEU 57 56.61 +/- 9.11 0.000% * 0.1587% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 5.07, residual support = 105.4: HN GLY 59 - HB3 LEU 57 4.77 +/- 0.21 99.916% * 99.8381% (0.94 5.07 105.45) = 100.000% kept HD22 ASN 88 - HB3 LEU 57 15.93 +/- 1.26 0.084% * 0.1619% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.354, support = 5.58, residual support = 129.6: T QE PHE 51 - HB3 LEU 57 3.69 +/- 0.53 99.190% * 99.0726% (0.35 5.58 129.60) = 99.992% kept HD2 HIS 80 - HB3 LEU 57 8.44 +/- 0.73 0.810% * 0.9274% (0.93 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 8.62, residual support = 270.0: O HN LEU 57 - HB3 LEU 57 2.40 +/- 0.14 99.965% * 99.3371% (0.94 8.62 269.95) = 100.000% kept HN LEU 61 - HB3 LEU 57 9.59 +/- 0.42 0.030% * 0.2000% (0.82 0.02 0.02) = 0.000% HN VAL 82 - HB3 LEU 57 13.02 +/- 0.73 0.005% * 0.1305% (0.53 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 57 20.00 +/- 0.73 0.000% * 0.1398% (0.57 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 30.55 +/- 1.61 0.000% * 0.1926% (0.79 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 9.26, residual support = 164.5: HN LYS+ 58 - HB3 LEU 57 4.39 +/- 0.14 99.778% * 99.8445% (0.85 9.26 164.45) = 100.000% kept HN THR 10 - HB3 LEU 57 12.33 +/- 0.78 0.222% * 0.1555% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 5.73, residual support = 105.4: T HA2 GLY 59 - HG LEU 57 3.29 +/- 0.42 99.974% * 99.1641% (0.12 5.73 105.45) = 100.000% kept T HA2 GLY 59 - HG3 ARG+ 74 15.37 +/- 1.09 0.014% * 0.3456% (0.12 0.02 0.02) = 0.000% HA VAL 43 - HG LEU 57 16.13 +/- 0.54 0.011% * 0.2454% (0.09 0.02 0.02) = 0.000% HA VAL 43 - HG3 ARG+ 74 23.14 +/- 0.65 0.001% * 0.2449% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2209 (4.38, 0.95, 26.98 ppm): 14 chemical-shift based assignments, quality = 0.172, support = 9.2, residual support = 164.3: HA LYS+ 58 - HG LEU 57 4.79 +/- 0.31 37.898% * 98.3250% (0.17 9.21 164.45) = 99.903% kept T HA1 GLY 59 - HG LEU 57 4.50 +/- 0.53 54.250% * 0.0543% (0.04 0.02 105.45) = 0.079% HA GLN 56 - HG LEU 57 6.60 +/- 0.07 5.801% * 0.0605% (0.05 0.02 78.48) = 0.009% HA ASP- 70 - HG3 ARG+ 74 9.00 +/- 0.93 1.026% * 0.1740% (0.14 0.02 0.02) = 0.005% HA VAL 4 - HG3 ARG+ 74 10.72 +/- 0.85 0.398% * 0.1578% (0.13 0.02 0.02) = 0.002% HA LYS+ 58 - HG3 ARG+ 74 11.87 +/- 0.91 0.190% * 0.2130% (0.17 0.02 0.02) = 0.001% HB2 SER 67 - HG3 ARG+ 74 11.28 +/- 0.93 0.269% * 0.0671% (0.05 0.02 0.02) = 0.000% HA ASP- 70 - HG LEU 57 16.15 +/- 0.60 0.028% * 0.1744% (0.14 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 14.47 +/- 0.93 0.058% * 0.0604% (0.05 0.02 0.02) = 0.000% T HA1 GLY 59 - HG3 ARG+ 74 14.38 +/- 1.21 0.064% * 0.0542% (0.04 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.61 +/- 0.49 0.005% * 0.1581% (0.13 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 18.87 +/- 0.59 0.011% * 0.0672% (0.05 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 47.50 +/- 8.64 0.000% * 0.2173% (0.18 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 54.73 +/- 7.49 0.000% * 0.2168% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 8.62, residual support = 105.4: HN GLY 59 - HG LEU 57 2.57 +/- 0.41 99.952% * 99.5142% (0.15 8.62 105.45) = 100.000% kept HN GLY 59 - HG3 ARG+ 74 13.42 +/- 1.01 0.010% * 0.2303% (0.15 0.02 0.02) = 0.000% HE22 GLN 56 - HG LEU 57 11.15 +/- 0.89 0.024% * 0.0853% (0.05 0.02 78.48) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 12.41 +/- 1.01 0.010% * 0.0851% (0.05 0.02 0.02) = 0.000% HD22 ASN 88 - HG LEU 57 15.86 +/- 1.23 0.003% * 0.0426% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - HG3 ARG+ 74 26.92 +/- 0.93 0.000% * 0.0425% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.141, support = 8.48, residual support = 269.9: HN LEU 57 - HG LEU 57 4.47 +/- 0.05 94.109% * 98.4718% (0.14 8.49 269.95) = 99.991% kept HN LEU 61 - HG LEU 57 7.23 +/- 0.23 5.384% * 0.1411% (0.09 0.02 0.02) = 0.008% HN LEU 57 - HG3 ARG+ 74 14.92 +/- 0.87 0.074% * 0.2316% (0.14 0.02 0.02) = 0.000% HN VAL 82 - HG LEU 57 12.35 +/- 0.65 0.227% * 0.0645% (0.04 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 15.59 +/- 2.05 0.085% * 0.1297% (0.08 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 15.46 +/- 0.90 0.059% * 0.1408% (0.09 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 18.62 +/- 0.40 0.018% * 0.2736% (0.17 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.30 +/- 0.65 0.011% * 0.2742% (0.17 0.02 0.02) = 0.000% HN GLU- 94 - HG LEU 57 19.37 +/- 2.53 0.022% * 0.0392% (0.02 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 21.05 +/- 0.54 0.009% * 0.0644% (0.04 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 29.69 +/- 1.39 0.001% * 0.1300% (0.08 0.02 0.02) = 0.000% HN GLU- 94 - HG3 ARG+ 74 32.66 +/- 2.40 0.001% * 0.0391% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.0995, support = 10.0, residual support = 164.5: HN LYS+ 58 - HG LEU 57 3.47 +/- 0.29 99.865% * 99.1403% (0.10 10.00 164.45) = 100.000% kept HN THR 10 - HG LEU 57 12.51 +/- 0.64 0.053% * 0.3313% (0.17 0.02 0.02) = 0.000% HN LYS+ 58 - HG3 ARG+ 74 12.07 +/- 0.88 0.073% * 0.1978% (0.10 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 16.80 +/- 0.36 0.009% * 0.3306% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2213 (3.67, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2214 (4.39, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2215 (6.64, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2216 (6.90, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2217 (6.98, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2218 (7.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2219 (8.60, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2220 (9.47, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 6.44, residual support = 105.4: T HA2 GLY 59 - QD2 LEU 57 3.83 +/- 0.54 99.888% * 99.7803% (0.69 6.44 105.45) = 100.000% kept HA VAL 43 - QD2 LEU 57 12.26 +/- 0.29 0.112% * 0.2197% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 9.33, residual support = 164.3: HA LYS+ 58 - QD2 LEU 57 4.80 +/- 0.38 34.368% * 99.2711% (0.98 9.34 164.45) = 99.892% kept T HA1 GLY 59 - QD2 LEU 57 4.57 +/- 0.55 47.650% * 0.0541% (0.25 0.02 105.45) = 0.075% HA GLN 56 - QD2 LEU 57 5.50 +/- 0.21 17.853% * 0.0603% (0.28 0.02 78.48) = 0.032% HA ASP- 70 - QD2 LEU 57 13.54 +/- 0.58 0.075% * 0.1737% (0.80 0.02 0.02) = 0.000% HA VAL 4 - QD2 LEU 57 17.09 +/- 0.37 0.018% * 0.1575% (0.73 0.02 0.02) = 0.000% HB2 SER 67 - QD2 LEU 57 15.28 +/- 0.57 0.036% * 0.0669% (0.31 0.02 0.02) = 0.000% HA ARG+ 110 - QD2 LEU 57 38.68 +/- 6.64 0.000% * 0.2164% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.94, residual support = 50.4: HA GLN 49 - QD2 LEU 57 3.75 +/- 0.25 99.525% * 99.9290% (1.00 4.94 50.42) = 100.000% kept HA ASN 12 - QD2 LEU 57 9.38 +/- 0.68 0.475% * 0.0710% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 7.74, residual support = 129.6: HA PHE 51 - QD2 LEU 57 3.77 +/- 0.26 99.205% * 99.5990% (0.92 7.74 129.60) = 99.999% kept HA THR 11 - QD2 LEU 57 9.50 +/- 0.66 0.415% * 0.1916% (0.69 0.02 0.02) = 0.001% HA LEU 7 - QD2 LEU 57 10.66 +/- 0.41 0.200% * 0.1047% (0.38 0.02 0.02) = 0.000% HA MET 46 - QD2 LEU 57 10.91 +/- 0.26 0.181% * 0.1047% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.7, residual support = 50.4: HE22 GLN 49 - QD2 LEU 57 3.14 +/- 0.57 100.000% *100.0000% (0.98 5.70 50.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.64, residual support = 105.4: HN GLY 59 - QD2 LEU 57 2.44 +/- 0.28 99.990% * 99.9148% (1.00 9.64 105.45) = 100.000% kept HD22 ASN 88 - QD2 LEU 57 11.88 +/- 0.95 0.010% * 0.0852% (0.41 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 7.64, residual support = 129.5: T QE PHE 51 - QD2 LEU 57 2.91 +/- 0.39 97.676% * 98.2454% (0.14 7.64 129.60) = 99.958% kept HD2 HIS 80 - QD2 LEU 57 5.50 +/- 0.53 2.324% * 1.7546% (0.92 0.02 0.02) = 0.042% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.47, residual support = 50.4: HE21 GLN 49 - QD2 LEU 57 3.16 +/- 0.58 99.991% * 99.2753% (0.95 5.47 50.42) = 100.000% kept HN MET 26 - QD2 LEU 57 15.92 +/- 0.58 0.009% * 0.3443% (0.90 0.02 0.02) = 0.000% HZ2 TRP 117 - QD2 LEU 57 57.38 +/- 7.91 0.000% * 0.3805% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.4, residual support = 14.8: HN LEU 50 - QD2 LEU 57 3.37 +/- 0.34 99.862% * 99.2439% (0.95 7.40 14.80) = 100.000% kept HN THR 11 - QD2 LEU 57 10.49 +/- 0.61 0.127% * 0.0788% (0.28 0.02 0.02) = 0.000% HN VAL 4 - QD2 LEU 57 17.63 +/- 0.40 0.005% * 0.2829% (1.00 0.02 0.02) = 0.000% HN GLU- 98 - QD2 LEU 57 20.61 +/- 2.24 0.004% * 0.0967% (0.34 0.02 0.02) = 0.000% HN ASP- 104 - QD2 LEU 57 26.82 +/- 4.12 0.001% * 0.2270% (0.80 0.02 0.02) = 0.000% HN ARG+ 110 - QD2 LEU 57 37.90 +/- 6.94 0.000% * 0.0707% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 8.54, residual support = 269.9: HN LEU 57 - QD2 LEU 57 3.90 +/- 0.14 85.727% * 99.3317% (1.00 8.55 269.95) = 99.967% kept HN LEU 61 - QD2 LEU 57 5.42 +/- 0.36 13.566% * 0.2016% (0.87 0.02 0.02) = 0.032% HN VAL 82 - QD2 LEU 57 8.75 +/- 0.32 0.681% * 0.1316% (0.57 0.02 0.02) = 0.001% HN GLU- 19 - QD2 LEU 57 15.28 +/- 0.57 0.024% * 0.1410% (0.61 0.02 0.02) = 0.000% HN MET 1 - QD2 LEU 57 24.14 +/- 1.19 0.002% * 0.1941% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 164.5: HN LYS+ 58 - QD2 LEU 57 2.76 +/- 0.26 99.881% * 99.6669% (0.57 10.00 164.45) = 100.000% kept HN THR 10 - QD2 LEU 57 8.71 +/- 0.58 0.119% * 0.3331% (0.95 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 2232 (1.86, 0.13, 63.22 ppm): 13 chemical-shift based assignments, quality = 0.99, support = 7.65, residual support = 163.2: HB2 LYS+ 58 - QD2 LEU 57 5.63 +/- 0.34 12.103% * 98.3980% (1.00 7.71 164.45) = 99.213% kept QB GLU- 60 - QD2 LEU 57 4.85 +/- 0.43 30.993% * 0.2219% (0.87 0.02 3.23) = 0.573% HB3 LYS+ 58 - QD2 LEU 57 4.54 +/- 0.32 45.333% * 0.0353% (0.14 0.02 164.45) = 0.133% HB2 LEU 50 - QD2 LEU 57 5.86 +/- 0.41 10.315% * 0.0711% (0.28 0.02 14.80) = 0.061% HB VAL 82 - QD2 LEU 57 9.76 +/- 0.77 0.524% * 0.2137% (0.84 0.02 0.02) = 0.009% QB LYS+ 32 - QD2 LEU 57 9.88 +/- 0.36 0.425% * 0.2137% (0.84 0.02 0.02) = 0.008% HB2 LYS+ 69 - QD2 LEU 57 14.96 +/- 0.55 0.034% * 0.2137% (0.84 0.02 0.02) = 0.001% HB VAL 39 - QD2 LEU 57 13.32 +/- 0.40 0.071% * 0.0960% (0.38 0.02 0.02) = 0.001% HG3 PRO 17 - QD2 LEU 57 16.00 +/- 1.26 0.028% * 0.2219% (0.87 0.02 0.02) = 0.001% QB GLU- 89 - QD2 LEU 57 13.30 +/- 0.89 0.076% * 0.0790% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD2 LEU 57 13.02 +/- 0.52 0.082% * 0.0506% (0.20 0.02 0.02) = 0.000% QB GLU- 98 - QD2 LEU 57 18.80 +/- 1.80 0.011% * 0.1346% (0.53 0.02 0.02) = 0.000% QB GLU- 101 - QD2 LEU 57 21.46 +/- 2.49 0.006% * 0.0506% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 0.21 A, kept and volume modified. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.487, support = 5.56, residual support = 50.4: HG3 GLN 49 - QD2 LEU 57 3.59 +/- 0.49 93.856% * 93.7359% (0.49 5.56 50.42) = 99.956% kept HG3 GLU- 60 - QD2 LEU 57 6.07 +/- 0.39 4.677% * 0.6395% (0.92 0.02 3.23) = 0.034% HB ILE 79 - QD2 LEU 57 7.78 +/- 0.42 1.101% * 0.6791% (0.98 0.02 0.02) = 0.008% QB MET 18 - QD2 LEU 57 11.58 +/- 0.54 0.103% * 0.6213% (0.90 0.02 0.02) = 0.001% HG3 MET 46 - QD2 LEU 57 11.72 +/- 0.44 0.094% * 0.5295% (0.76 0.02 0.02) = 0.001% HB ILE 9 - QD2 LEU 57 12.14 +/- 0.57 0.077% * 0.3645% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD2 LEU 57 14.56 +/- 0.30 0.025% * 0.4759% (0.69 0.02 0.02) = 0.000% QB LYS+ 99 - QD2 LEU 57 18.98 +/- 2.18 0.008% * 0.6791% (0.98 0.02 0.02) = 0.000% QG MET 96 - QD2 LEU 57 17.63 +/- 2.66 0.010% * 0.4759% (0.69 0.02 0.02) = 0.000% HB3 MET 26 - QD2 LEU 57 14.49 +/- 0.69 0.027% * 0.1371% (0.20 0.02 0.02) = 0.000% HB2 GLU- 19 - QD2 LEU 57 15.82 +/- 0.56 0.015% * 0.1926% (0.28 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 57 20.63 +/- 2.98 0.004% * 0.5295% (0.76 0.02 0.02) = 0.000% QG MET 102 - QD2 LEU 57 22.17 +/- 3.14 0.003% * 0.2848% (0.41 0.02 0.02) = 0.000% HB VAL 114 - QD2 LEU 57 48.28 +/- 6.75 0.000% * 0.6554% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 2.41, residual support = 28.0: HB2 GLN 49 - QD2 LEU 57 2.93 +/- 0.37 78.021% * 25.6022% (0.28 4.34 50.42) = 55.455% kept HG2 GLN 49 - QD2 LEU 57 3.77 +/- 0.54 21.901% * 73.2627% (0.61 5.69 50.42) = 44.544% HG2 MET 46 - QD2 LEU 57 11.20 +/- 0.84 0.025% * 0.4246% (1.00 0.02 0.02) = 0.000% QG GLU- 94 - QD2 LEU 57 14.71 +/- 2.62 0.012% * 0.4017% (0.95 0.02 0.02) = 0.000% HB VAL 84 - QD2 LEU 57 10.67 +/- 0.33 0.033% * 0.0840% (0.20 0.02 0.02) = 0.000% HB3 TYR 22 - QD2 LEU 57 13.85 +/- 0.59 0.007% * 0.0655% (0.15 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 57 18.22 +/- 0.38 0.001% * 0.1594% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 6.0, residual support = 199.7: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.47 +/- 0.30 99.980% * 99.4610% (0.14 6.00 199.73) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 13.56 +/- 0.67 0.005% * 0.3323% (0.14 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 ARG+ 74 12.02 +/- 0.66 0.009% * 0.1032% (0.04 0.02 0.02) = 0.000% QD2 LEU 31 - HG LEU 57 13.14 +/- 0.82 0.006% * 0.1035% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2236 (1.57, 0.95, 26.98 ppm): 24 chemical-shift based assignments, quality = 0.0855, support = 7.07, residual support = 269.9: O T HB2 LEU 57 - HG LEU 57 2.62 +/- 0.27 86.711% * 92.7452% (0.09 7.07 269.95) = 99.977% kept HB3 GLN 49 - HG LEU 57 4.07 +/- 0.58 10.482% * 0.0832% (0.03 0.02 50.42) = 0.011% HB3 LYS+ 58 - HG LEU 57 5.44 +/- 0.32 1.340% * 0.3768% (0.12 0.02 164.45) = 0.006% QD LYS+ 58 - HG LEU 57 6.45 +/- 0.58 0.473% * 0.3702% (0.12 0.02 164.45) = 0.002% QD LYS+ 58 - HG3 ARG+ 74 8.04 +/- 1.22 0.332% * 0.3694% (0.12 0.02 0.02) = 0.002% HB3 LYS+ 69 - HG3 ARG+ 74 7.30 +/- 0.97 0.380% * 0.2411% (0.08 0.02 0.02) = 0.001% QD LYS+ 69 - HG3 ARG+ 74 8.69 +/- 0.74 0.087% * 0.4964% (0.16 0.02 0.02) = 0.001% HG LEU 61 - HG LEU 57 8.97 +/- 0.97 0.083% * 0.1839% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 74 10.40 +/- 0.94 0.039% * 0.3760% (0.12 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 10.28 +/- 0.60 0.026% * 0.4420% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 57 10.56 +/- 0.46 0.022% * 0.3487% (0.11 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 13.26 +/- 0.32 0.006% * 0.4410% (0.14 0.02 0.02) = 0.000% HG LEU 61 - HG3 ARG+ 74 13.37 +/- 1.00 0.007% * 0.1834% (0.06 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 57 16.29 +/- 0.46 0.002% * 0.4976% (0.16 0.02 0.02) = 0.000% T HB2 LEU 57 - HG3 ARG+ 74 15.91 +/- 0.84 0.002% * 0.2618% (0.09 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 15.14 +/- 0.79 0.003% * 0.0830% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 74 19.62 +/- 0.71 0.001% * 0.4665% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 ARG+ 74 17.45 +/- 0.64 0.001% * 0.1834% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG LEU 57 18.35 +/- 0.57 0.001% * 0.2416% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 57 21.71 +/- 0.74 0.000% * 0.4675% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG LEU 57 20.03 +/- 0.80 0.001% * 0.1839% (0.06 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG3 ARG+ 74 22.79 +/- 0.69 0.000% * 0.3479% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 55.68 +/- 8.65 0.000% * 0.3052% (0.10 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 74 62.48 +/- 7.31 0.000% * 0.3045% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 6.0, residual support = 199.7: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.87 +/- 0.20 99.899% * 96.2975% (0.17 6.00 199.73) = 100.000% kept HB2 ASP- 70 - HG3 ARG+ 74 11.19 +/- 0.87 0.035% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 54 - HG3 ARG+ 74 12.27 +/- 1.09 0.019% * 0.3098% (0.17 0.02 0.02) = 0.000% HB2 ASP- 54 - HG LEU 57 12.25 +/- 0.52 0.017% * 0.3105% (0.17 0.02 0.02) = 0.000% HB2 ASP- 63 - HG LEU 57 13.16 +/- 0.95 0.013% * 0.2628% (0.14 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 15.59 +/- 0.95 0.005% * 0.2622% (0.14 0.02 0.02) = 0.000% T HD3 ARG+ 74 - HG LEU 57 16.39 +/- 1.31 0.003% * 0.3217% (0.17 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.80 +/- 0.70 0.003% * 0.2622% (0.14 0.02 0.02) = 0.000% HB2 ASP- 70 - HG LEU 57 16.95 +/- 0.75 0.002% * 0.2628% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 19.70 +/- 0.67 0.001% * 0.3030% (0.16 0.02 0.02) = 0.000% HB2 ASP- 30 - HG LEU 57 19.71 +/- 0.48 0.001% * 0.2628% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 22.13 +/- 0.76 0.001% * 0.3023% (0.16 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 21.63 +/- 1.05 0.001% * 0.2254% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 24.85 +/- 0.78 0.000% * 0.2249% (0.12 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 27.73 +/- 3.14 0.000% * 0.0650% (0.03 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 36.24 +/- 4.42 0.000% * 0.0648% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.0643, support = 2.87, residual support = 106.6: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.63 +/- 0.28 63.666% * 38.8091% (0.12 5.38 199.73) = 53.385% kept O T HA ARG+ 74 - HG3 ARG+ 74 2.97 +/- 0.48 35.700% * 60.4321% (0.17 6.08 199.73) = 46.613% QB TYR 77 - HG3 ARG+ 74 6.18 +/- 0.29 0.472% * 0.1605% (0.13 0.02 38.45) = 0.002% HB2 HIS 80 - HG LEU 57 7.65 +/- 0.68 0.137% * 0.0469% (0.04 0.02 0.02) = 0.000% QB TYR 77 - HG LEU 57 10.33 +/- 0.58 0.021% * 0.1609% (0.13 0.02 0.02) = 0.000% T HA ARG+ 74 - HG LEU 57 15.48 +/- 0.57 0.002% * 0.1992% (0.17 0.02 0.02) = 0.000% T HD2 ARG+ 74 - HG LEU 57 16.53 +/- 0.72 0.001% * 0.1446% (0.12 0.02 0.02) = 0.000% HB2 HIS 80 - HG3 ARG+ 74 16.97 +/- 0.58 0.001% * 0.0468% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2239 (1.86, 4.38, 55.13 ppm): 13 chemical-shift based assignments, quality = 0.669, support = 8.54, residual support = 226.8: O T HB2 LYS+ 58 - HA LYS+ 58 2.37 +/- 0.03 80.164% * 87.9858% (0.69 8.80 233.67) = 97.077% kept O HB3 LYS+ 58 - HA LYS+ 58 3.00 +/- 0.08 19.693% * 10.7830% (0.10 7.37 233.67) = 2.923% QB GLU- 60 - HA LYS+ 58 8.20 +/- 0.10 0.047% * 0.1634% (0.56 0.02 0.02) = 0.000% HB2 LEU 50 - HA LYS+ 58 7.88 +/- 0.70 0.091% * 0.0696% (0.24 0.02 6.02) = 0.000% QB LYS+ 32 - HA LYS+ 58 14.43 +/- 0.46 0.002% * 0.1830% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 58 15.72 +/- 0.61 0.001% * 0.1560% (0.54 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 58 17.42 +/- 0.79 0.001% * 0.1830% (0.63 0.02 0.02) = 0.000% HG3 PRO 17 - HA LYS+ 58 22.27 +/- 1.40 0.000% * 0.1884% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 18.11 +/- 0.70 0.000% * 0.0509% (0.18 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 20.78 +/- 0.45 0.000% * 0.0630% (0.22 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 21.00 +/- 1.03 0.000% * 0.0509% (0.18 0.02 0.02) = 0.000% QB GLU- 98 - HA LYS+ 58 27.24 +/- 2.87 0.000% * 0.0915% (0.32 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 30.37 +/- 3.35 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2240 (1.44, 4.38, 55.13 ppm): 8 chemical-shift based assignments, quality = 0.264, support = 8.9, residual support = 233.7: O T HG2 LYS+ 58 - HA LYS+ 58 3.21 +/- 0.30 99.848% * 97.4714% (0.26 8.90 233.67) = 99.999% kept QG2 THR 10 - HA LYS+ 58 11.61 +/- 0.26 0.050% * 0.5827% (0.70 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA LYS+ 58 12.40 +/- 1.17 0.038% * 0.5719% (0.69 0.02 0.02) = 0.000% HG12 ILE 79 - HA LYS+ 58 12.02 +/- 0.77 0.046% * 0.1990% (0.24 0.02 0.02) = 0.000% HG13 ILE 9 - HA LYS+ 58 17.87 +/- 0.76 0.004% * 0.5834% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA LYS+ 58 16.57 +/- 0.70 0.006% * 0.1622% (0.20 0.02 0.02) = 0.000% QB ALA 13 - HA LYS+ 58 18.66 +/- 0.43 0.003% * 0.2840% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 58 17.02 +/- 0.65 0.005% * 0.1455% (0.18 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2241 (1.58, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.457, support = 4.65, residual support = 155.0: T QD LYS+ 58 - HA LYS+ 58 2.77 +/- 0.67 60.673% * 54.7253% (0.69 7.02 233.67) = 66.312% kept O HB3 LYS+ 58 - HA LYS+ 58 3.00 +/- 0.08 38.099% * 44.2695% (0.53 7.37 233.67) = 33.685% T HB2 LEU 57 - HA LYS+ 58 5.36 +/- 0.48 1.019% * 0.1380% (0.61 0.02 164.45) = 0.003% HB3 GLN 49 - HA LYS+ 58 7.30 +/- 0.31 0.188% * 0.0713% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HA LYS+ 58 11.61 +/- 0.26 0.011% * 0.1264% (0.56 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HA LYS+ 58 14.90 +/- 0.45 0.002% * 0.1535% (0.68 0.02 0.02) = 0.000% QD LYS+ 69 - HA LYS+ 58 13.88 +/- 0.47 0.004% * 0.0901% (0.40 0.02 0.02) = 0.000% QD LYS+ 66 - HA LYS+ 58 16.51 +/- 0.64 0.001% * 0.0654% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LYS+ 58 15.40 +/- 0.51 0.002% * 0.0245% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 58 22.52 +/- 0.53 0.000% * 0.1577% (0.70 0.02 0.02) = 0.000% HB3 LEU 37 - HA LYS+ 58 25.29 +/- 0.41 0.000% * 0.0315% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HA LYS+ 58 58.71 +/- 8.63 0.000% * 0.1468% (0.65 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2242 (1.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2243 (0.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2244 (1.44, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.304, support = 6.65, residual support = 233.7: O HG2 LYS+ 58 - HB2 LYS+ 58 3.01 +/- 0.04 99.876% * 96.6444% (0.30 6.65 233.67) = 99.999% kept QG2 THR 10 - HB2 LYS+ 58 11.58 +/- 0.30 0.031% * 0.7733% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 78 - HB2 LYS+ 58 12.26 +/- 1.15 0.029% * 0.7589% (0.79 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 LYS+ 58 11.15 +/- 0.78 0.043% * 0.2641% (0.28 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 58 17.05 +/- 0.85 0.003% * 0.7742% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 LYS+ 58 14.45 +/- 0.78 0.009% * 0.2153% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LYS+ 58 14.84 +/- 0.74 0.007% * 0.1930% (0.20 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 58 19.27 +/- 0.44 0.001% * 0.3768% (0.39 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2245 (4.38, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 8.8, residual support = 233.7: O T HA LYS+ 58 - HB2 LYS+ 58 2.37 +/- 0.03 98.712% * 99.2084% (0.78 8.80 233.67) = 99.999% kept T HA1 GLY 59 - HB2 LYS+ 58 4.99 +/- 0.25 1.206% * 0.0650% (0.23 0.02 78.60) = 0.001% HA GLN 56 - HB2 LYS+ 58 8.00 +/- 0.14 0.068% * 0.0721% (0.25 0.02 0.02) = 0.000% HA ASP- 70 - HB2 LYS+ 58 10.84 +/- 0.66 0.012% * 0.1952% (0.68 0.02 0.02) = 0.000% HB2 SER 67 - HB2 LYS+ 58 14.65 +/- 0.69 0.002% * 0.0650% (0.23 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 58 17.68 +/- 0.36 0.001% * 0.1605% (0.56 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 51.24 +/- 8.40 0.000% * 0.2337% (0.81 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2246 (4.38, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2247 (4.38, 1.42, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 8.9, residual support = 233.7: O T HA LYS+ 58 - HG2 LYS+ 58 3.21 +/- 0.30 93.438% * 99.2269% (0.94 8.90 233.67) = 99.997% kept HA1 GLY 59 - HG2 LYS+ 58 6.22 +/- 0.64 4.352% * 0.0345% (0.15 0.02 78.60) = 0.002% HA GLN 56 - HG2 LYS+ 58 6.10 +/- 0.70 2.151% * 0.0391% (0.17 0.02 0.02) = 0.001% HA ASP- 70 - HG2 LYS+ 58 12.59 +/- 0.99 0.040% * 0.1445% (0.61 0.02 0.02) = 0.000% HB2 SER 67 - HG2 LYS+ 58 15.52 +/- 1.04 0.010% * 0.1002% (0.42 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 58 17.29 +/- 0.61 0.005% * 0.1938% (0.82 0.02 0.02) = 0.000% T HA ALA 65 - HG2 LYS+ 58 18.15 +/- 0.78 0.004% * 0.0497% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 LYS+ 58 49.84 +/- 7.87 0.000% * 0.2113% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2248 (1.57, 1.33, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.374, support = 2.87, residual support = 127.2: O T QD LYS+ 58 - HG3 LYS+ 58 2.42 +/- 0.12 54.462% * 49.1031% (0.69 5.27 233.67) = 54.446% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.53 +/- 0.29 45.281% * 49.4128% (0.67 5.47 233.67) = 45.553% HB2 LEU 57 - HG3 LYS+ 58 7.00 +/- 0.58 0.124% * 0.1349% (0.50 0.02 164.45) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 7.15 +/- 0.35 0.084% * 0.0449% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 58 9.78 +/- 0.46 0.012% * 0.2096% (0.77 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 58 8.64 +/- 0.80 0.029% * 0.0791% (0.29 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 LYS+ 58 12.38 +/- 0.70 0.003% * 0.2299% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 69 - HG3 LYS+ 58 13.19 +/- 0.76 0.002% * 0.1054% (0.39 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HG3 LYS+ 58 15.23 +/- 0.47 0.001% * 0.1761% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 LYS+ 58 20.02 +/- 1.11 0.000% * 0.2299% (0.85 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 LYS+ 58 15.73 +/- 0.75 0.001% * 0.0396% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HG3 LYS+ 58 17.89 +/- 1.03 0.000% * 0.0791% (0.29 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 58.51 +/- 7.70 0.000% * 0.1555% (0.57 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2249 (1.86, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.939, support = 7.74, residual support = 233.7: O HB2 LYS+ 58 - HG3 LYS+ 58 2.69 +/- 0.09 95.990% * 98.4322% (0.94 7.74 233.67) = 99.998% kept HB2 LEU 50 - HG3 LYS+ 58 5.53 +/- 1.10 3.937% * 0.0508% (0.19 0.02 6.02) = 0.002% QB GLU- 60 - HG3 LYS+ 58 9.44 +/- 0.30 0.055% * 0.2429% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 LYS+ 58 13.43 +/- 0.96 0.007% * 0.2370% (0.87 0.02 0.02) = 0.000% QB LYS+ 32 - HG3 LYS+ 58 13.23 +/- 0.87 0.007% * 0.1864% (0.69 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 58 16.60 +/- 1.05 0.002% * 0.1864% (0.69 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 58 19.91 +/- 1.42 0.001% * 0.1962% (0.72 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 19.31 +/- 0.82 0.001% * 0.1250% (0.46 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 21.15 +/- 0.87 0.000% * 0.1056% (0.39 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 58 27.23 +/- 2.59 0.000% * 0.1661% (0.61 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 29.86 +/- 3.23 0.000% * 0.0714% (0.26 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2250 (2.94, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.928, support = 4.1, residual support = 233.6: O HE3 LYS+ 58 - HG3 LYS+ 58 3.42 +/- 0.37 91.274% * 96.8945% (0.93 4.10 233.67) = 99.954% kept HB2 PHE 51 - HG3 LYS+ 58 5.21 +/- 0.21 8.476% * 0.4724% (0.93 0.02 39.89) = 0.045% HB2 ASP- 55 - HG3 LYS+ 58 10.25 +/- 0.63 0.159% * 0.3500% (0.69 0.02 0.02) = 0.001% HB2 ASP- 63 - HG3 LYS+ 58 12.65 +/- 0.85 0.041% * 0.1073% (0.21 0.02 0.02) = 0.000% HG2 MET 26 - HG3 LYS+ 58 16.20 +/- 1.20 0.010% * 0.4026% (0.79 0.02 0.02) = 0.000% HB2 ASP- 70 - HG3 LYS+ 58 13.33 +/- 0.64 0.029% * 0.1073% (0.21 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 58 20.73 +/- 1.02 0.002% * 0.4724% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 LYS+ 58 21.40 +/- 1.39 0.002% * 0.4724% (0.93 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 58 17.63 +/- 0.94 0.006% * 0.1073% (0.21 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 58 21.79 +/- 0.96 0.002% * 0.1488% (0.29 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 42.78 +/- 7.24 0.000% * 0.4651% (0.91 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.572, support = 0.983, residual support = 34.6: T HB2 ASP- 52 - HG3 LYS+ 58 4.99 +/- 0.53 55.744% * 89.8110% (0.57 0.99 34.68) = 99.627% kept HB2 PHE 51 - HG3 LYS+ 58 5.21 +/- 0.21 43.323% * 0.4060% (0.13 0.02 39.89) = 0.350% HB2 ASP- 55 - HG3 LYS+ 58 10.25 +/- 0.63 0.768% * 1.1259% (0.36 0.02 0.02) = 0.017% HE3 LYS+ 32 - HG3 LYS+ 58 17.25 +/- 1.53 0.038% * 2.6905% (0.85 0.02 0.02) = 0.002% HB3 PHE 91 - HG3 LYS+ 58 19.08 +/- 1.71 0.022% * 2.9734% (0.94 0.02 0.02) = 0.001% T HD3 ARG+ 47 - HG3 LYS+ 58 16.22 +/- 0.52 0.049% * 1.2333% (0.39 0.02 0.02) = 0.001% HG2 MET 26 - HG3 LYS+ 58 16.20 +/- 1.20 0.054% * 0.8341% (0.26 0.02 0.02) = 0.001% HB2 TYR 100 - HG3 LYS+ 58 31.57 +/- 4.14 0.002% * 0.4629% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 42.78 +/- 7.24 0.000% * 0.4629% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 8.84, residual support = 233.7: O HA LYS+ 58 - HG3 LYS+ 58 3.46 +/- 0.64 94.812% * 99.2214% (0.94 8.84 233.67) = 99.998% kept HA1 GLY 59 - HG3 LYS+ 58 6.63 +/- 0.40 3.299% * 0.0347% (0.15 0.02 78.60) = 0.001% HA GLN 56 - HG3 LYS+ 58 6.77 +/- 0.81 1.744% * 0.0394% (0.17 0.02 0.02) = 0.001% HA ASP- 70 - HG3 LYS+ 58 11.85 +/- 0.71 0.098% * 0.1455% (0.61 0.02 0.02) = 0.000% HB2 SER 67 - HG3 LYS+ 58 14.89 +/- 0.94 0.026% * 0.1009% (0.42 0.02 0.02) = 0.000% HA VAL 4 - HG3 LYS+ 58 16.67 +/- 0.96 0.013% * 0.1951% (0.82 0.02 0.02) = 0.000% HA ALA 65 - HG3 LYS+ 58 17.85 +/- 0.82 0.008% * 0.0501% (0.21 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 LYS+ 58 50.41 +/- 7.70 0.000% * 0.2128% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 7.02, residual support = 233.7: T HA LYS+ 58 - QD LYS+ 58 2.77 +/- 0.67 99.776% * 97.9379% (0.87 7.02 233.67) = 100.000% kept HA ASP- 70 - QD LYS+ 58 10.64 +/- 1.34 0.171% * 0.1436% (0.45 0.02 0.02) = 0.000% HB2 SER 67 - QD LYS+ 58 13.89 +/- 1.38 0.025% * 0.1789% (0.56 0.02 0.02) = 0.000% HA VAL 4 - QD LYS+ 58 15.50 +/- 0.92 0.010% * 0.2847% (0.89 0.02 0.02) = 0.000% T HA LYS+ 58 - HG2 ARG+ 47 14.90 +/- 0.45 0.008% * 0.2507% (0.79 0.02 0.02) = 0.000% HA ALA 65 - QD LYS+ 58 16.64 +/- 1.06 0.007% * 0.1006% (0.32 0.02 0.02) = 0.000% HA ALA 65 - HG2 ARG+ 47 19.89 +/- 0.48 0.002% * 0.0904% (0.28 0.02 0.02) = 0.000% HB2 SER 67 - HG2 ARG+ 47 22.22 +/- 0.45 0.001% * 0.1607% (0.50 0.02 0.02) = 0.000% HA ASP- 70 - HG2 ARG+ 47 22.16 +/- 0.47 0.001% * 0.1290% (0.40 0.02 0.02) = 0.000% HA VAL 4 - HG2 ARG+ 47 24.74 +/- 0.26 0.000% * 0.2557% (0.80 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 ARG+ 47 41.12 +/- 7.39 0.000% * 0.2213% (0.69 0.02 0.02) = 0.000% HA ARG+ 110 - QD LYS+ 58 46.01 +/- 7.14 0.000% * 0.2464% (0.77 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.37, 2.94, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 5.97, residual support = 233.7: T HA LYS+ 58 - HE3 LYS+ 58 4.03 +/- 0.29 99.471% * 98.5037% (0.36 5.97 233.67) = 99.999% kept T HA ASP- 70 - HE3 LYS+ 58 10.86 +/- 1.46 0.416% * 0.1271% (0.14 0.02 0.02) = 0.001% HB2 SER 67 - HE3 LYS+ 58 15.04 +/- 1.36 0.046% * 0.3298% (0.36 0.02 0.02) = 0.000% HA VAL 4 - HE3 LYS+ 58 17.33 +/- 0.75 0.017% * 0.4110% (0.44 0.02 0.02) = 0.000% HA ALA 65 - HE3 LYS+ 58 18.25 +/- 1.40 0.014% * 0.2167% (0.23 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 LYS+ 58 16.72 +/- 1.50 0.024% * 0.0636% (0.07 0.02 0.02) = 0.000% HA ASN 29 - HE3 LYS+ 58 18.37 +/- 1.18 0.013% * 0.0815% (0.09 0.02 0.02) = 0.000% HA ARG+ 110 - HE3 LYS+ 58 52.70 +/- 8.47 0.000% * 0.2665% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.42, support = 6.9, residual support = 233.7: T HA LYS+ 58 - HE2 LYS+ 58 4.45 +/- 0.17 84.136% * 98.9049% (0.42 6.90 233.67) = 99.994% kept T HA LYS+ 58 - HB2 ASP- 52 6.27 +/- 0.79 14.944% * 0.0259% (0.04 0.02 34.68) = 0.005% HA ASP- 70 - HE2 LYS+ 58 10.72 +/- 1.47 0.658% * 0.1476% (0.22 0.02 0.02) = 0.001% HB2 SER 67 - HE2 LYS+ 58 14.28 +/- 1.46 0.100% * 0.1839% (0.27 0.02 0.02) = 0.000% HA VAL 4 - HE2 LYS+ 58 16.13 +/- 0.95 0.041% * 0.2925% (0.43 0.02 0.02) = 0.000% HA ALA 65 - HE2 LYS+ 58 17.84 +/- 1.47 0.025% * 0.1034% (0.15 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASP- 52 15.23 +/- 0.95 0.057% * 0.0133% (0.02 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 18.47 +/- 0.52 0.017% * 0.0264% (0.04 0.02 0.02) = 0.000% HB2 SER 67 - HB2 ASP- 52 18.42 +/- 1.00 0.018% * 0.0166% (0.02 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 22.47 +/- 0.84 0.005% * 0.0093% (0.01 0.02 0.02) = 0.000% HA ARG+ 110 - HE2 LYS+ 58 51.74 +/- 8.24 0.000% * 0.2532% (0.37 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 51.82 +/- 7.56 0.000% * 0.0229% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.15, residual support = 233.7: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 100.000% * 99.6680% (0.44 4.15 233.67) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 58 18.85 +/- 0.47 0.000% * 0.0960% (0.09 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 58 34.27 +/- 4.38 0.000% * 0.2360% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2257 (2.94, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.435, support = 4.15, residual support = 233.7: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 99.179% * 96.6185% (0.43 4.15 233.67) = 99.999% kept HB2 PHE 51 - HE2 LYS+ 58 6.61 +/- 0.72 0.048% * 0.4659% (0.43 0.02 39.89) = 0.000% HE3 LYS+ 58 - HB2 ASP- 52 5.22 +/- 1.07 0.375% * 0.0421% (0.04 0.02 34.68) = 0.000% HB2 PHE 51 - HB2 ASP- 52 4.68 +/- 0.69 0.372% * 0.0421% (0.04 0.02 46.21) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 7.48 +/- 0.85 0.022% * 0.0312% (0.03 0.02 0.02) = 0.000% HB2 ASP- 55 - HE2 LYS+ 58 11.37 +/- 1.03 0.002% * 0.3451% (0.32 0.02 0.02) = 0.000% HB2 ASP- 70 - HE2 LYS+ 58 12.51 +/- 1.39 0.001% * 0.1058% (0.10 0.02 0.02) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 12.95 +/- 1.25 0.001% * 0.1058% (0.10 0.02 0.02) = 0.000% HG2 MET 26 - HE2 LYS+ 58 16.41 +/- 1.19 0.000% * 0.3970% (0.37 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 21.58 +/- 1.31 0.000% * 0.4659% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE2 LYS+ 58 22.34 +/- 1.86 0.000% * 0.4659% (0.43 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 17.89 +/- 1.24 0.000% * 0.1058% (0.10 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 23.14 +/- 0.78 0.000% * 0.1467% (0.14 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 19.66 +/- 0.65 0.000% * 0.0359% (0.03 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 17.15 +/- 0.94 0.000% * 0.0096% (0.01 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 17.44 +/- 1.03 0.000% * 0.0096% (0.01 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 24.82 +/- 0.68 0.000% * 0.0421% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 52 25.45 +/- 1.07 0.000% * 0.0421% (0.04 0.02 0.02) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 44.17 +/- 7.74 0.000% * 0.4587% (0.43 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 21.50 +/- 1.19 0.000% * 0.0133% (0.01 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 21.57 +/- 0.53 0.000% * 0.0096% (0.01 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 44.38 +/- 6.96 0.000% * 0.0414% (0.04 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2258 (1.86, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.44, support = 5.63, residual support = 233.7: HB2 LYS+ 58 - HE2 LYS+ 58 3.06 +/- 0.62 96.631% * 97.6382% (0.44 5.63 233.67) = 99.998% kept HB2 LEU 50 - HE2 LYS+ 58 6.64 +/- 0.98 1.177% * 0.0693% (0.09 0.02 6.02) = 0.001% HB2 LYS+ 58 - HB2 ASP- 52 6.58 +/- 0.92 1.832% * 0.0313% (0.04 0.02 34.68) = 0.001% QB GLU- 60 - HE2 LYS+ 58 10.71 +/- 0.67 0.072% * 0.3311% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 69 - HE2 LYS+ 58 12.43 +/- 1.31 0.026% * 0.3231% (0.41 0.02 0.02) = 0.000% QB LYS+ 32 - HE2 LYS+ 58 14.18 +/- 1.07 0.012% * 0.2542% (0.32 0.02 0.02) = 0.000% HB2 LEU 50 - HB2 ASP- 52 9.45 +/- 0.64 0.191% * 0.0063% (0.01 0.02 7.63) = 0.000% HB VAL 82 - HE2 LYS+ 58 18.48 +/- 0.89 0.003% * 0.2542% (0.32 0.02 0.02) = 0.000% QB GLU- 60 - HB2 ASP- 52 13.05 +/- 0.68 0.027% * 0.0299% (0.04 0.02 0.02) = 0.000% HG3 PRO 17 - HE2 LYS+ 58 20.93 +/- 1.31 0.002% * 0.2675% (0.34 0.02 0.02) = 0.000% HB VAL 39 - HE2 LYS+ 58 20.83 +/- 0.61 0.002% * 0.1704% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 69 - HB2 ASP- 52 16.25 +/- 0.98 0.009% * 0.0292% (0.04 0.02 0.02) = 0.000% QB GLU- 89 - HE2 LYS+ 58 22.87 +/- 0.96 0.001% * 0.1439% (0.18 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 16.94 +/- 0.53 0.006% * 0.0230% (0.03 0.02 0.02) = 0.000% HG3 PRO 17 - HB2 ASP- 52 18.60 +/- 1.64 0.004% * 0.0242% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 18.55 +/- 1.15 0.003% * 0.0230% (0.03 0.02 0.02) = 0.000% QB GLU- 98 - HE2 LYS+ 58 28.84 +/- 2.67 0.000% * 0.2264% (0.29 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 21.68 +/- 1.27 0.001% * 0.0130% (0.02 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 22.13 +/- 0.61 0.001% * 0.0154% (0.02 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 31.38 +/- 3.38 0.000% * 0.0973% (0.12 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 29.91 +/- 1.99 0.000% * 0.0205% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 32.19 +/- 2.74 0.000% * 0.0088% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.322, support = 5.24, residual support = 233.5: O QD LYS+ 58 - HE2 LYS+ 58 2.50 +/- 0.05 63.250% * 96.3851% (0.32 5.25 233.67) = 99.907% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.72 +/- 0.76 13.733% * 0.3565% (0.31 0.02 233.67) = 0.080% QD LYS+ 58 - HB2 ASP- 52 3.59 +/- 1.07 21.576% * 0.0332% (0.03 0.02 34.68) = 0.012% HB3 LYS+ 58 - HB2 ASP- 52 6.95 +/- 1.05 1.235% * 0.0322% (0.03 0.02 34.68) = 0.001% HB2 LEU 57 - HE2 LYS+ 58 8.64 +/- 0.57 0.045% * 0.2662% (0.23 0.02 164.45) = 0.000% QG2 THR 10 - HE2 LYS+ 58 10.98 +/- 0.35 0.009% * 0.4136% (0.36 0.02 0.02) = 0.000% HG LEU 61 - HE2 LYS+ 58 9.74 +/- 1.16 0.022% * 0.1561% (0.14 0.02 0.02) = 0.000% QD LYS+ 69 - HE2 LYS+ 58 11.48 +/- 1.21 0.007% * 0.4537% (0.40 0.02 0.02) = 0.000% HB3 GLN 49 - HE2 LYS+ 58 9.09 +/- 0.45 0.028% * 0.0886% (0.08 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 ASP- 52 8.22 +/- 0.51 0.052% * 0.0240% (0.02 0.02 13.89) = 0.000% HB3 LYS+ 69 - HE2 LYS+ 58 12.07 +/- 1.27 0.005% * 0.2080% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.03 +/- 0.60 0.017% * 0.0374% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 47 - HE2 LYS+ 58 17.12 +/- 0.63 0.001% * 0.3475% (0.30 0.02 0.02) = 0.000% QD LYS+ 66 - HE2 LYS+ 58 15.15 +/- 1.41 0.001% * 0.0781% (0.07 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 10.41 +/- 0.49 0.012% * 0.0080% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 34 - HE2 LYS+ 58 20.70 +/- 0.91 0.000% * 0.4537% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 18.61 +/- 0.69 0.000% * 0.1561% (0.14 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 15.34 +/- 0.82 0.001% * 0.0410% (0.04 0.02 0.02) = 0.000% HG LEU 61 - HB2 ASP- 52 13.12 +/- 0.64 0.003% * 0.0141% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 15.82 +/- 0.92 0.001% * 0.0188% (0.02 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 18.20 +/- 0.66 0.000% * 0.0314% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 22.99 +/- 0.52 0.000% * 0.0410% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 19.96 +/- 0.48 0.000% * 0.0141% (0.01 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 19.34 +/- 0.82 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% T QB ARG+ 115 - HE2 LYS+ 58 59.67 +/- 8.16 0.000% * 0.3068% (0.27 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 59.74 +/- 7.56 0.000% * 0.0277% (0.02 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2260 (1.44, 3.02, 41.54 ppm): 16 chemical-shift based assignments, quality = 0.166, support = 6.0, residual support = 233.7: O HG2 LYS+ 58 - HE2 LYS+ 58 3.29 +/- 0.38 87.364% * 95.9451% (0.17 6.00 233.67) = 99.994% kept HG2 LYS+ 58 - HB2 ASP- 52 4.94 +/- 0.56 12.001% * 0.0289% (0.02 0.02 34.68) = 0.004% HG2 ARG+ 78 - HE2 LYS+ 58 11.17 +/- 0.94 0.082% * 0.8350% (0.43 0.02 0.02) = 0.001% QG2 THR 10 - HE2 LYS+ 58 10.98 +/- 0.35 0.069% * 0.8509% (0.44 0.02 0.02) = 0.001% HG12 ILE 79 - HE2 LYS+ 58 11.22 +/- 0.80 0.066% * 0.2906% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 78 - HB2 ASP- 52 9.75 +/- 0.91 0.207% * 0.0755% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.03 +/- 0.60 0.136% * 0.0769% (0.04 0.02 0.02) = 0.000% HG13 ILE 9 - HE2 LYS+ 58 16.39 +/- 0.92 0.006% * 0.8519% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 66 - HE2 LYS+ 58 14.86 +/- 1.58 0.014% * 0.2369% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE2 LYS+ 58 15.08 +/- 1.50 0.012% * 0.2124% (0.11 0.02 0.02) = 0.000% QB ALA 13 - HE2 LYS+ 58 19.63 +/- 0.47 0.002% * 0.4147% (0.22 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 ASP- 52 12.95 +/- 0.68 0.028% * 0.0263% (0.01 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 ASP- 52 17.01 +/- 0.92 0.005% * 0.0770% (0.04 0.02 0.02) = 0.000% QB ALA 13 - HB2 ASP- 52 18.81 +/- 0.81 0.003% * 0.0375% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 ASP- 52 19.55 +/- 0.96 0.002% * 0.0214% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 19.70 +/- 0.91 0.002% * 0.0192% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2261 (1.33, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.444, support = 5.95, residual support = 233.7: O HG3 LYS+ 58 - HE2 LYS+ 58 2.52 +/- 0.53 96.243% * 97.9299% (0.44 5.95 233.67) = 99.999% kept HG3 LYS+ 58 - HB2 ASP- 52 4.99 +/- 0.53 3.621% * 0.0298% (0.04 0.02 34.68) = 0.001% QG2 THR 10 - HE2 LYS+ 58 10.98 +/- 0.35 0.030% * 0.2883% (0.39 0.02 0.02) = 0.000% HB3 LEU 28 - HE2 LYS+ 58 12.64 +/- 1.34 0.020% * 0.1476% (0.20 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.03 +/- 0.60 0.050% * 0.0260% (0.04 0.02 0.02) = 0.000% HB3 LEU 35 - HE2 LYS+ 58 16.50 +/- 0.68 0.003% * 0.2750% (0.37 0.02 0.02) = 0.000% HG12 ILE 48 - HE2 LYS+ 58 13.67 +/- 1.05 0.011% * 0.0652% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 20 - HE2 LYS+ 58 17.54 +/- 0.69 0.002% * 0.3263% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE2 LYS+ 58 15.85 +/- 0.52 0.003% * 0.1476% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 15.97 +/- 0.71 0.004% * 0.0577% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 21 - HE2 LYS+ 58 18.75 +/- 0.65 0.001% * 0.1732% (0.23 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 21.76 +/- 2.85 0.001% * 0.0577% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 18.55 +/- 0.60 0.001% * 0.0295% (0.04 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 18.29 +/- 0.38 0.001% * 0.0249% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 16.59 +/- 0.52 0.002% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 16.83 +/- 0.75 0.002% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 19.68 +/- 0.57 0.001% * 0.0157% (0.02 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 16.27 +/- 0.77 0.002% * 0.0059% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 17.43 +/- 0.64 0.001% * 0.0052% (0.01 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 21.73 +/- 2.74 0.001% * 0.0052% (0.01 0.02 0.02) = 0.000% QG LYS+ 109 - HE2 LYS+ 58 43.73 +/- 8.17 0.000% * 0.0577% (0.08 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 74.30 +/- 7.93 0.000% * 0.2750% (0.37 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 43.84 +/- 7.52 0.000% * 0.0052% (0.01 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 74.38 +/- 7.26 0.000% * 0.0249% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2262 (1.85, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.802, support = 5.73, residual support = 233.6: O HB2 LYS+ 58 - QD LYS+ 58 2.49 +/- 0.25 84.983% * 95.4497% (0.80 5.73 233.67) = 99.987% kept O HB3 LYS+ 58 - QD LYS+ 58 3.36 +/- 0.24 14.124% * 0.0604% (0.15 0.02 233.67) = 0.011% HB2 LEU 50 - QD LYS+ 58 6.41 +/- 0.70 0.423% * 0.2019% (0.49 0.02 6.02) = 0.001% HB VAL 82 - HG2 ARG+ 47 6.82 +/- 0.27 0.229% * 0.3417% (0.82 0.02 35.85) = 0.001% QB GLU- 60 - HG2 ARG+ 47 7.60 +/- 0.40 0.119% * 0.2091% (0.50 0.02 0.02) = 0.000% QB GLU- 60 - QD LYS+ 58 9.22 +/- 0.56 0.044% * 0.2328% (0.56 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 ARG+ 47 10.10 +/- 0.39 0.022% * 0.3417% (0.82 0.02 0.02) = 0.000% QB LYS+ 32 - QD LYS+ 58 13.07 +/- 0.55 0.004% * 0.3803% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 69 - QD LYS+ 58 12.34 +/- 1.32 0.007% * 0.2173% (0.52 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 ARG+ 47 12.82 +/- 0.31 0.005% * 0.1814% (0.44 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 10.81 +/- 0.48 0.015% * 0.0604% (0.15 0.02 0.02) = 0.000% HB VAL 82 - QD LYS+ 58 16.19 +/- 0.85 0.001% * 0.3803% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 ARG+ 47 15.50 +/- 0.51 0.002% * 0.2990% (0.72 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 ARG+ 47 13.69 +/- 0.54 0.003% * 0.1417% (0.34 0.02 0.02) = 0.000% QB GLU- 89 - HG2 ARG+ 47 11.65 +/- 0.76 0.010% * 0.0467% (0.11 0.02 0.02) = 0.000% HG3 PRO 17 - QD LYS+ 58 18.57 +/- 1.34 0.001% * 0.3829% (0.92 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 15.01 +/- 1.63 0.002% * 0.0958% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 32 - QD LYS+ 58 16.27 +/- 0.68 0.001% * 0.1578% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 13.98 +/- 0.57 0.003% * 0.0543% (0.13 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 ARG+ 47 21.23 +/- 0.86 0.000% * 0.3440% (0.83 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 18.74 +/- 0.39 0.001% * 0.0672% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 23.28 +/- 0.36 0.000% * 0.1952% (0.47 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 19.75 +/- 1.04 0.000% * 0.0519% (0.13 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 25.49 +/- 2.41 0.000% * 0.1067% (0.26 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.33, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.499, support = 2.84, residual support = 126.0: O HG3 LYS+ 58 - QD LYS+ 58 2.42 +/- 0.12 13.078% * 85.2984% (0.92 5.27 233.67) = 53.919% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 86.884% * 10.9726% (0.15 4.31 207.17) = 46.080% HG12 ILE 48 - HG2 ARG+ 47 7.44 +/- 0.60 0.016% * 0.0575% (0.16 0.02 42.74) = 0.000% QG2 THR 10 - QD LYS+ 58 9.67 +/- 0.39 0.003% * 0.2832% (0.81 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 9.05 +/- 1.75 0.012% * 0.0509% (0.15 0.02 0.02) = 0.000% HB3 LEU 35 - HG2 ARG+ 47 10.84 +/- 0.22 0.002% * 0.2427% (0.69 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 47 11.12 +/- 0.26 0.001% * 0.2544% (0.73 0.02 0.02) = 0.000% HB3 LEU 28 - QD LYS+ 58 12.08 +/- 1.07 0.001% * 0.1450% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 15.23 +/- 0.47 0.000% * 0.2905% (0.83 0.02 0.02) = 0.000% HB3 LEU 35 - QD LYS+ 58 15.05 +/- 0.41 0.000% * 0.2701% (0.77 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 12.33 +/- 0.53 0.001% * 0.0640% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 20 - QD LYS+ 58 16.17 +/- 0.58 0.000% * 0.3206% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 14.65 +/- 0.50 0.000% * 0.1450% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 47 16.86 +/- 0.63 0.000% * 0.2880% (0.82 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 15.36 +/- 0.71 0.000% * 0.1303% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 13.87 +/- 0.46 0.000% * 0.0566% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 17.49 +/- 0.64 0.000% * 0.1702% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 17.05 +/- 0.30 0.000% * 0.1303% (0.37 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 18.67 +/- 2.64 0.000% * 0.0566% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 23.35 +/- 0.30 0.000% * 0.1529% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 34.70 +/- 7.31 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 38.94 +/- 7.06 0.000% * 0.0566% (0.16 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 63.97 +/- 7.46 0.000% * 0.2427% (0.69 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 66.04 +/- 6.82 0.000% * 0.2701% (0.77 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 3.0, residual support = 24.7: QE TYR 77 - HE3 LYS+ 58 3.82 +/- 0.26 100.000% *100.0000% (0.42 3.00 24.66) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 4.75, residual support = 24.7: T QE TYR 77 - HE2 LYS+ 58 2.55 +/- 0.62 92.271% * 99.9620% (0.42 4.75 24.66) = 99.997% kept T QE TYR 77 - HB2 ASP- 52 4.56 +/- 0.38 7.729% * 0.0380% (0.04 0.02 2.25) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.373, support = 6.61, residual support = 207.2: O T HA ARG+ 47 - HG2 ARG+ 47 3.59 +/- 0.05 99.339% * 95.0420% (0.37 6.61 207.17) = 99.998% kept HA LEU 61 - QD LYS+ 58 9.40 +/- 0.77 0.398% * 0.1780% (0.23 0.02 0.02) = 0.001% HA THR 42 - HG2 ARG+ 47 12.39 +/- 0.28 0.060% * 0.5136% (0.67 0.02 0.02) = 0.000% HA LEU 61 - HG2 ARG+ 47 11.50 +/- 0.35 0.094% * 0.1599% (0.21 0.02 0.02) = 0.000% T HA ARG+ 47 - QD LYS+ 58 14.13 +/- 0.30 0.027% * 0.3201% (0.41 0.02 0.02) = 0.000% T HA ASP- 15 - HG2 ARG+ 47 16.01 +/- 1.24 0.014% * 0.6067% (0.79 0.02 0.02) = 0.000% HA PRO 17 - QD LYS+ 58 16.35 +/- 0.78 0.012% * 0.5964% (0.77 0.02 0.02) = 0.000% HA SER 67 - QD LYS+ 58 13.83 +/- 1.15 0.036% * 0.1780% (0.23 0.02 0.02) = 0.000% T HA ASP- 15 - QD LYS+ 58 18.27 +/- 1.56 0.007% * 0.6754% (0.87 0.02 0.02) = 0.000% HA PRO 17 - HG2 ARG+ 47 17.80 +/- 0.81 0.007% * 0.5357% (0.69 0.02 0.02) = 0.000% HA THR 42 - QD LYS+ 58 20.99 +/- 0.59 0.003% * 0.5717% (0.74 0.02 0.02) = 0.000% HA SER 67 - HG2 ARG+ 47 20.41 +/- 0.47 0.003% * 0.1599% (0.21 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 61.82 +/- 8.23 0.000% * 0.2188% (0.28 0.02 0.02) = 0.000% HA TRP 117 - QD LYS+ 58 64.88 +/- 7.82 0.000% * 0.2435% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 3.0, residual support = 24.7: QE TYR 77 - QD LYS+ 58 2.90 +/- 0.62 96.939% * 98.6514% (0.80 3.00 24.66) = 99.987% kept HE22 GLN 56 - QD LYS+ 58 6.60 +/- 1.43 3.054% * 0.3991% (0.49 0.02 0.02) = 0.013% QE TYR 77 - HG2 ARG+ 47 16.55 +/- 0.38 0.005% * 0.5911% (0.72 0.02 0.02) = 0.000% HE22 GLN 56 - HG2 ARG+ 47 20.17 +/- 1.32 0.002% * 0.3585% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.6, residual support = 233.7: HN LYS+ 58 - QD LYS+ 58 3.81 +/- 0.35 99.683% * 99.6414% (0.92 8.60 233.67) = 100.000% kept HN LYS+ 58 - HG2 ARG+ 47 12.68 +/- 0.44 0.081% * 0.2082% (0.83 0.02 0.02) = 0.000% HN THR 10 - HG2 ARG+ 47 11.51 +/- 0.34 0.145% * 0.0712% (0.28 0.02 0.02) = 0.000% HN THR 10 - QD LYS+ 58 12.49 +/- 0.35 0.091% * 0.0792% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 2.72, residual support = 34.7: HN ASP- 52 - QD LYS+ 58 2.76 +/- 1.01 98.765% * 95.1559% (0.80 2.72 34.68) = 99.995% kept HN ASP- 90 - HG2 ARG+ 47 9.59 +/- 1.33 0.533% * 0.3521% (0.40 0.02 0.02) = 0.002% HN ASP- 93 - HG2 ARG+ 47 10.62 +/- 1.53 0.364% * 0.4969% (0.57 0.02 0.02) = 0.002% HN ASP- 70 - QD LYS+ 58 11.40 +/- 1.30 0.318% * 0.2239% (0.26 0.02 0.02) = 0.001% HN ASP- 52 - HG2 ARG+ 47 15.78 +/- 0.43 0.014% * 0.6275% (0.72 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 58 19.60 +/- 1.10 0.003% * 0.3920% (0.45 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 58 22.82 +/- 1.99 0.002% * 0.5532% (0.64 0.02 0.02) = 0.000% HN ASP- 70 - HG2 ARG+ 47 21.33 +/- 0.41 0.002% * 0.2011% (0.23 0.02 0.02) = 0.000% HN THR 111 - HG2 ARG+ 47 43.11 +/- 7.54 0.000% * 0.7218% (0.83 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 58 47.77 +/- 7.34 0.000% * 0.8035% (0.92 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 ARG+ 47 54.71 +/- 8.10 0.000% * 0.2233% (0.26 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 58 58.49 +/- 7.72 0.000% * 0.2486% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.556, support = 0.0175, residual support = 5.27: HN LEU 50 - QD LYS+ 58 6.28 +/- 0.28 78.400% * 8.9781% (0.64 0.02 6.02) = 87.531% kept HN ASN 88 - HG2 ARG+ 47 8.44 +/- 0.50 14.101% * 3.2646% (0.23 0.02 0.02) = 5.724% HN LEU 50 - HG2 ARG+ 47 10.49 +/- 0.25 3.720% * 8.0653% (0.57 0.02 0.02) = 3.731% HN THR 11 - HG2 ARG+ 47 11.87 +/- 0.45 1.807% * 6.6474% (0.47 0.02 0.02) = 1.494% HN VAL 4 - QD LYS+ 58 15.20 +/- 0.99 0.418% * 11.7219% (0.83 0.02 0.02) = 0.610% HN THR 11 - QD LYS+ 58 15.36 +/- 0.53 0.387% * 7.3998% (0.52 0.02 0.02) = 0.356% HN ASP- 104 - HG2 ARG+ 47 25.64 +/- 5.02 0.159% * 11.6375% (0.82 0.02 0.02) = 0.230% HN ASP- 105 - HG2 ARG+ 47 27.67 +/- 6.03 0.278% * 3.2646% (0.23 0.02 0.02) = 0.113% HN GLU- 98 - HG2 ARG+ 47 16.12 +/- 2.03 0.406% * 1.5890% (0.11 0.02 0.02) = 0.080% HN GLU- 3 - QD LYS+ 58 16.94 +/- 1.05 0.218% * 2.5866% (0.18 0.02 0.02) = 0.070% HN ASN 88 - QD LYS+ 58 21.04 +/- 0.69 0.058% * 3.6340% (0.26 0.02 0.02) = 0.026% HN VAL 4 - HG2 ARG+ 47 26.31 +/- 0.21 0.015% * 10.5301% (0.75 0.02 0.02) = 0.019% HN ASP- 104 - QD LYS+ 58 33.90 +/- 4.25 0.005% * 12.9547% (0.92 0.02 0.02) = 0.008% HN ASP- 105 - QD LYS+ 58 35.02 +/- 5.63 0.007% * 3.6340% (0.26 0.02 0.02) = 0.003% HN GLU- 98 - QD LYS+ 58 28.14 +/- 2.92 0.013% * 1.7689% (0.13 0.02 0.02) = 0.003% HN GLU- 3 - HG2 ARG+ 47 28.44 +/- 0.27 0.009% * 2.3236% (0.16 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 19 structures by 0.78 A, eliminated. Peak unassigned. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.16, residual support = 39.9: HA PHE 51 - HG3 LYS+ 58 3.09 +/- 0.26 99.910% * 99.5710% (0.91 5.16 39.89) = 100.000% kept HA LEU 7 - HG3 LYS+ 58 10.52 +/- 0.87 0.083% * 0.3056% (0.72 0.02 0.02) = 0.000% HA THR 11 - HG3 LYS+ 58 15.51 +/- 0.61 0.007% * 0.1234% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 3.0, residual support = 24.7: QE TYR 77 - HG3 LYS+ 58 3.15 +/- 0.87 98.326% * 99.2183% (0.61 3.00 24.66) = 99.987% kept HE22 GLN 56 - HG3 LYS+ 58 8.20 +/- 0.84 1.674% * 0.7817% (0.72 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 5.44, residual support = 34.7: HN ASP- 52 - HG3 LYS+ 58 3.20 +/- 0.35 99.954% * 98.8448% (0.82 5.44 34.68) = 100.000% kept HN ASP- 70 - HG3 LYS+ 58 12.35 +/- 0.81 0.043% * 0.1165% (0.26 0.02 0.02) = 0.000% HN ASP- 90 - HG3 LYS+ 58 20.80 +/- 1.09 0.002% * 0.2039% (0.46 0.02 0.02) = 0.000% HN ASP- 93 - HG3 LYS+ 58 24.43 +/- 2.00 0.001% * 0.2877% (0.65 0.02 0.02) = 0.000% HN THR 111 - HG3 LYS+ 58 52.40 +/- 7.92 0.000% * 0.4179% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG3 LYS+ 58 64.47 +/- 8.36 0.000% * 0.1293% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.74, residual support = 233.7: HN LYS+ 58 - HG3 LYS+ 58 3.12 +/- 0.33 99.968% * 99.9299% (0.94 9.74 233.67) = 100.000% kept HN THR 10 - HG3 LYS+ 58 12.51 +/- 0.66 0.032% * 0.0701% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.68, residual support = 39.9: T HA PHE 51 - HG2 LYS+ 58 2.28 +/- 0.47 99.979% * 99.6099% (0.91 5.68 39.89) = 100.000% kept HA LEU 7 - HG2 LYS+ 58 10.72 +/- 0.25 0.019% * 0.2779% (0.72 0.02 0.02) = 0.000% HA THR 11 - HG2 LYS+ 58 14.84 +/- 0.45 0.002% * 0.1122% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 3.0, residual support = 24.6: QE TYR 77 - HG2 LYS+ 58 3.88 +/- 0.50 96.213% * 99.2186% (0.61 3.00 24.66) = 99.969% kept HE22 GLN 56 - HG2 LYS+ 58 8.11 +/- 1.23 3.787% * 0.7814% (0.72 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 5.03, residual support = 34.7: HN ASP- 52 - HG2 LYS+ 58 2.83 +/- 0.52 99.966% * 98.7505% (0.82 5.03 34.68) = 100.000% kept HN ASP- 70 - HG2 LYS+ 58 13.04 +/- 0.93 0.032% * 0.1260% (0.26 0.02 0.02) = 0.000% HN ASP- 90 - HG2 LYS+ 58 19.91 +/- 1.15 0.001% * 0.2205% (0.46 0.02 0.02) = 0.000% HN ASP- 93 - HG2 LYS+ 58 23.56 +/- 2.07 0.001% * 0.3112% (0.65 0.02 0.02) = 0.000% HN THR 111 - HG2 LYS+ 58 51.83 +/- 8.08 0.000% * 0.4520% (0.94 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 LYS+ 58 63.86 +/- 8.51 0.000% * 0.1398% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.75, residual support = 233.7: HN LYS+ 58 - HG2 LYS+ 58 2.21 +/- 0.25 99.996% * 99.9299% (0.94 9.75 233.67) = 100.000% kept HN THR 10 - HG2 LYS+ 58 12.07 +/- 0.34 0.004% * 0.0701% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (9.49, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 10.0, residual support = 233.7: O HN LYS+ 58 - HB2 LYS+ 58 3.61 +/- 0.02 99.975% * 99.9317% (0.81 10.00 233.67) = 100.000% kept HN THR 10 - HB2 LYS+ 58 14.39 +/- 0.39 0.025% * 0.0683% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.72, 1.86, 31.84 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 32 - HB2 LYS+ 58 15.27 +/- 0.56 35.824% * 35.4890% (0.39 0.02 0.02) = 45.788% HN LYS+ 20 - HB2 LYS+ 58 17.42 +/- 0.39 16.247% * 50.0823% (0.56 0.02 0.02) = 29.305% HN ALA 81 - HB2 LYS+ 58 14.52 +/- 0.34 47.930% * 14.4287% (0.16 0.02 0.02) = 24.907% Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.648, support = 8.96, residual support = 78.6: HN GLY 59 - HB2 LYS+ 58 4.21 +/- 0.17 98.966% * 99.9050% (0.65 8.96 78.60) = 99.999% kept HE22 GLN 56 - HB2 LYS+ 58 9.65 +/- 1.08 1.034% * 0.0950% (0.28 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 10.0, residual support = 233.7: O HN LYS+ 58 - HA LYS+ 58 2.89 +/- 0.01 99.994% * 99.9317% (0.70 10.00 233.67) = 100.000% kept HN THR 10 - HA LYS+ 58 14.59 +/- 0.32 0.006% * 0.0683% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.37, support = 9.86, residual support = 78.6: O HN GLY 59 - HA LYS+ 58 3.51 +/- 0.06 99.473% * 99.7666% (0.37 9.86 78.60) = 99.999% kept HE22 GLN 56 - HA LYS+ 58 8.84 +/- 0.90 0.527% * 0.2334% (0.43 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 4.7, residual support = 24.0: O HN GLY 59 - HA1 GLY 59 2.89 +/- 0.09 99.988% * 99.5115% (0.50 4.70 24.03) = 100.000% kept HE22 GLN 56 - HA1 GLY 59 13.29 +/- 0.94 0.012% * 0.4885% (0.57 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 3.79, residual support = 26.3: O HN GLU- 60 - HA1 GLY 59 2.56 +/- 0.15 99.995% * 98.9058% (0.94 3.79 26.29) = 100.000% kept HN LEU 68 - HA1 GLY 59 14.31 +/- 0.70 0.004% * 0.5209% (0.94 0.02 0.02) = 0.000% HN ASN 12 - HA1 GLY 59 16.97 +/- 0.79 0.001% * 0.4819% (0.87 0.02 0.02) = 0.000% HN GLU- 89 - HA1 GLY 59 22.10 +/- 1.92 0.000% * 0.0914% (0.17 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 4.89, residual support = 24.0: O HN GLY 59 - HA2 GLY 59 2.64 +/- 0.12 99.992% * 99.8262% (0.74 4.89 24.03) = 100.000% kept HE22 GLN 56 - HA2 GLY 59 13.04 +/- 0.88 0.008% * 0.1738% (0.32 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 3.99, residual support = 26.3: O HN GLU- 60 - HA2 GLY 59 2.70 +/- 0.17 99.994% * 98.9591% (0.93 3.99 26.29) = 100.000% kept HN LEU 68 - HA2 GLY 59 15.58 +/- 0.39 0.003% * 0.4955% (0.93 0.02 0.02) = 0.000% HN ASN 12 - HA2 GLY 59 16.12 +/- 0.68 0.002% * 0.4584% (0.86 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 59 20.96 +/- 1.75 0.001% * 0.0870% (0.16 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.525, support = 3.53, residual support = 26.2: QB GLU- 60 - HA2 GLY 59 4.10 +/- 0.07 70.932% * 94.3996% (0.53 3.53 26.29) = 99.835% kept HB2 LYS+ 58 - HA2 GLY 59 5.73 +/- 0.22 9.751% * 0.7881% (0.78 0.02 78.60) = 0.115% HB3 LYS+ 58 - HA2 GLY 59 5.18 +/- 0.28 18.139% * 0.1513% (0.15 0.02 78.60) = 0.041% HB2 LEU 50 - HA2 GLY 59 8.52 +/- 0.61 1.019% * 0.5342% (0.53 0.02 6.44) = 0.008% QB LYS+ 32 - HA2 GLY 59 12.56 +/- 0.34 0.087% * 0.9415% (0.93 0.02 0.02) = 0.001% HB VAL 82 - HA2 GLY 59 15.50 +/- 0.77 0.026% * 0.9415% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA2 GLY 59 16.06 +/- 0.62 0.020% * 0.4230% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA2 GLY 59 17.36 +/- 0.59 0.013% * 0.4964% (0.49 0.02 0.02) = 0.000% HG3 PRO 17 - HA2 GLY 59 23.76 +/- 1.24 0.002% * 0.9436% (0.93 0.02 0.02) = 0.000% HB VAL 39 - HA2 GLY 59 18.80 +/- 0.57 0.008% * 0.1456% (0.14 0.02 0.02) = 0.000% QB GLU- 98 - HA2 GLY 59 24.04 +/- 3.22 0.004% * 0.2353% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 5.73, residual support = 105.4: T HG LEU 57 - HA2 GLY 59 3.29 +/- 0.42 99.657% * 99.3044% (0.88 5.73 105.45) = 100.000% kept QG1 VAL 73 - HA2 GLY 59 9.13 +/- 0.45 0.306% * 0.0496% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HA2 GLY 59 15.37 +/- 1.09 0.014% * 0.3538% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HA2 GLY 59 14.85 +/- 0.58 0.017% * 0.0496% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA2 GLY 59 19.98 +/- 0.61 0.003% * 0.1929% (0.49 0.02 0.02) = 0.000% QG1 VAL 97 - HA2 GLY 59 21.39 +/- 3.53 0.003% * 0.0496% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 3.97, residual support = 105.4: QD1 LEU 57 - HA2 GLY 59 3.79 +/- 0.40 99.069% * 97.5589% (0.86 3.97 105.45) = 99.995% kept QD1 ILE 79 - HA2 GLY 59 9.20 +/- 0.50 0.585% * 0.4917% (0.86 0.02 0.02) = 0.003% QG2 VAL 73 - HA2 GLY 59 11.06 +/- 0.64 0.189% * 0.5039% (0.88 0.02 0.02) = 0.001% QG1 VAL 82 - HA2 GLY 59 11.56 +/- 0.47 0.146% * 0.4917% (0.86 0.02 0.02) = 0.001% QG2 VAL 4 - HA2 GLY 59 19.74 +/- 0.34 0.006% * 0.4917% (0.86 0.02 0.02) = 0.000% QG1 VAL 4 - HA2 GLY 59 20.34 +/- 0.31 0.005% * 0.4621% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 6.44, residual support = 105.4: T QD2 LEU 57 - HA2 GLY 59 3.83 +/- 0.54 100.000% *100.0000% (0.88 6.44 105.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.399, support = 2.45, residual support = 39.8: T HB2 LYS+ 58 - HA1 GLY 59 4.99 +/- 0.25 20.790% * 65.3285% (0.79 4.83 78.60) = 50.633% kept QB GLU- 60 - HA1 GLY 59 4.47 +/- 0.13 40.032% * 33.0211% (0.53 3.60 26.29) = 49.281% HB3 LYS+ 58 - HA1 GLY 59 4.54 +/- 0.34 37.345% * 0.0519% (0.15 0.02 78.60) = 0.072% HB2 LEU 50 - HA1 GLY 59 7.92 +/- 0.71 1.655% * 0.1832% (0.53 0.02 6.44) = 0.011% QB LYS+ 32 - HA1 GLY 59 12.09 +/- 0.32 0.102% * 0.3229% (0.94 0.02 0.02) = 0.001% HB VAL 82 - HA1 GLY 59 16.22 +/- 0.80 0.019% * 0.3229% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA1 GLY 59 16.00 +/- 0.87 0.021% * 0.1702% (0.50 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA1 GLY 59 15.41 +/- 0.54 0.024% * 0.1451% (0.42 0.02 0.02) = 0.000% HG3 PRO 17 - HA1 GLY 59 24.15 +/- 1.39 0.002% * 0.3236% (0.94 0.02 0.02) = 0.000% HB VAL 39 - HA1 GLY 59 18.96 +/- 0.51 0.007% * 0.0499% (0.15 0.02 0.02) = 0.000% QB GLU- 98 - HA1 GLY 59 24.56 +/- 3.43 0.003% * 0.0807% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 5.47, residual support = 105.4: T HG LEU 57 - HA1 GLY 59 4.50 +/- 0.53 96.360% * 99.2721% (0.89 5.47 105.45) = 99.998% kept QG1 VAL 73 - HA1 GLY 59 8.26 +/- 0.61 3.396% * 0.0519% (0.13 0.02 0.02) = 0.002% T HG3 ARG+ 74 - HA1 GLY 59 14.38 +/- 1.21 0.126% * 0.3703% (0.91 0.02 0.02) = 0.000% QG1 VAL 39 - HA1 GLY 59 15.00 +/- 0.52 0.085% * 0.0519% (0.13 0.02 0.02) = 0.000% QD1 LEU 37 - HA1 GLY 59 19.64 +/- 0.70 0.017% * 0.2019% (0.50 0.02 0.02) = 0.000% QG1 VAL 97 - HA1 GLY 59 21.97 +/- 3.68 0.016% * 0.0519% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 3.5, residual support = 105.4: QD1 LEU 57 - HA1 GLY 59 5.05 +/- 0.58 93.665% * 97.2400% (0.87 3.50 105.45) = 99.961% kept QD1 ILE 79 - HA1 GLY 59 8.84 +/- 0.50 4.062% * 0.5560% (0.87 0.02 0.02) = 0.025% QG2 VAL 73 - HA1 GLY 59 10.33 +/- 0.75 1.663% * 0.5697% (0.89 0.02 0.02) = 0.010% QG1 VAL 82 - HA1 GLY 59 12.22 +/- 0.46 0.537% * 0.5560% (0.87 0.02 0.02) = 0.003% QG2 VAL 4 - HA1 GLY 59 18.92 +/- 0.50 0.040% * 0.5560% (0.87 0.02 0.02) = 0.000% QG1 VAL 4 - HA1 GLY 59 19.47 +/- 0.48 0.033% * 0.5224% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 6.1, residual support = 105.4: T QD2 LEU 57 - HA1 GLY 59 4.57 +/- 0.55 100.000% *100.0000% (0.89 6.10 105.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.504, support = 4.87, residual support = 18.8: QG2 THR 62 - HG3 GLU- 60 2.42 +/- 0.20 99.928% * 98.9524% (0.50 4.87 18.78) = 100.000% kept QG1 VAL 43 - HG3 GLU- 60 8.75 +/- 1.05 0.069% * 0.3011% (0.37 0.02 0.02) = 0.000% QG1 VAL 38 - HG3 GLU- 60 15.47 +/- 0.43 0.002% * 0.3464% (0.43 0.02 0.02) = 0.000% QG2 THR 106 - HG3 GLU- 60 29.16 +/- 6.37 0.000% * 0.4002% (0.50 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 3.66, residual support = 18.8: QG2 THR 62 - HG2 GLU- 60 3.83 +/- 0.23 99.219% * 98.8782% (0.56 3.66 18.78) = 99.998% kept QG1 VAL 43 - HG2 GLU- 60 9.69 +/- 1.11 0.587% * 0.2682% (0.28 0.02 0.02) = 0.002% QG2 THR 10 - HG2 GLU- 60 11.30 +/- 0.32 0.165% * 0.0782% (0.08 0.02 0.02) = 0.000% QG1 VAL 38 - HG2 GLU- 60 15.51 +/- 0.35 0.024% * 0.3342% (0.35 0.02 0.02) = 0.000% QG2 THR 106 - HG2 GLU- 60 29.12 +/- 6.19 0.005% * 0.4412% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.436, support = 1.16, residual support = 6.37: HB3 GLN 49 - HG2 GLU- 60 4.66 +/- 0.10 70.890% * 88.5324% (0.44 1.16 6.38) = 99.770% kept HG2 ARG+ 47 - HG2 GLU- 60 6.33 +/- 0.40 11.899% * 0.4453% (0.13 0.02 0.02) = 0.084% HB2 ARG+ 47 - HG2 GLU- 60 6.41 +/- 0.64 12.395% * 0.3086% (0.09 0.02 0.02) = 0.061% HB3 LYS+ 58 - HG2 GLU- 60 8.74 +/- 0.38 1.691% * 1.7982% (0.51 0.02 0.02) = 0.048% HB2 LEU 57 - HG2 GLU- 60 8.49 +/- 0.42 2.018% * 0.6823% (0.20 0.02 3.23) = 0.022% QG2 THR 10 - HG2 GLU- 60 11.30 +/- 0.32 0.353% * 1.4280% (0.41 0.02 0.02) = 0.008% QD LYS+ 58 - HG2 GLU- 60 10.54 +/- 0.46 0.545% * 0.3959% (0.11 0.02 0.02) = 0.003% HB VAL 73 - HG2 GLU- 60 13.68 +/- 0.56 0.113% * 1.0524% (0.30 0.02 0.02) = 0.002% QD LYS+ 66 - HG2 GLU- 60 16.60 +/- 0.47 0.035% * 1.6017% (0.46 0.02 0.02) = 0.001% HB3 LEU 37 - HG2 GLU- 60 19.21 +/- 0.50 0.015% * 1.9607% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLU- 60 17.36 +/- 0.43 0.027% * 0.6823% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLU- 60 18.44 +/- 0.41 0.019% * 0.5561% (0.16 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLU- 60 53.36 +/- 8.52 0.000% * 0.5561% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.493, support = 0.0113, residual support = 0.0113: HG2 LYS+ 58 - QB GLU- 60 8.96 +/- 0.52 42.662% * 11.6958% (0.87 0.02 0.02) = 56.749% kept QB ALA 65 - QB GLU- 60 9.88 +/- 0.36 23.816% * 4.8945% (0.36 0.02 0.02) = 13.258% QG2 THR 10 - QB GLU- 60 11.65 +/- 0.28 8.651% * 13.0389% (0.97 0.02 0.02) = 12.830% QB ALA 13 - QB GLU- 101 14.08 +/- 4.46 11.679% * 3.5660% (0.27 0.02 0.02) = 4.737% QB ALA 13 - QB GLU- 60 14.52 +/- 0.45 2.383% * 12.5857% (0.94 0.02 0.02) = 3.411% HG2 ARG+ 78 - QB GLU- 60 14.01 +/- 1.26 3.452% * 6.8613% (0.51 0.02 0.02) = 2.694% T HG2 LYS+ 66 - QB GLU- 60 14.92 +/- 0.46 1.975% * 10.4426% (0.78 0.02 0.02) = 2.345% T HG3 LYS+ 66 - QB GLU- 60 15.20 +/- 0.38 1.762% * 9.9665% (0.74 0.02 0.02) = 1.998% HG13 ILE 9 - QB GLU- 60 15.61 +/- 0.68 1.529% * 8.4365% (0.63 0.02 0.02) = 1.467% QG2 THR 10 - QB GLU- 101 20.18 +/- 2.72 0.439% * 3.6944% (0.27 0.02 0.02) = 0.185% QB ALA 65 - QB GLU- 101 24.64 +/- 5.50 1.124% * 1.3868% (0.10 0.02 0.02) = 0.177% HG13 ILE 9 - QB GLU- 101 22.44 +/- 3.57 0.299% * 2.3904% (0.18 0.02 0.02) = 0.081% T HG3 LYS+ 66 - QB GLU- 101 32.79 +/- 5.85 0.056% * 2.8239% (0.21 0.02 0.02) = 0.018% T HG2 LYS+ 66 - QB GLU- 101 33.42 +/- 5.95 0.053% * 2.9588% (0.22 0.02 0.02) = 0.018% HG2 ARG+ 78 - QB GLU- 101 26.48 +/- 3.11 0.079% * 1.9441% (0.14 0.02 0.02) = 0.017% HG2 LYS+ 58 - QB GLU- 101 29.45 +/- 3.06 0.041% * 3.3139% (0.25 0.02 0.02) = 0.015% Distance limit 4.87 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.95, support = 3.63, residual support = 18.8: QG2 THR 62 - QB GLU- 60 2.91 +/- 0.38 99.768% * 98.4015% (0.95 3.63 18.78) = 100.000% kept QG1 VAL 43 - QB GLU- 60 9.58 +/- 0.91 0.140% * 0.2692% (0.47 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 101 12.59 +/- 1.11 0.024% * 0.1255% (0.22 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 60 11.65 +/- 0.28 0.033% * 0.0785% (0.14 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 60 15.50 +/- 0.31 0.006% * 0.3354% (0.59 0.02 0.02) = 0.000% QG1 VAL 43 - QB GLU- 101 15.40 +/- 3.86 0.014% * 0.0763% (0.13 0.02 0.02) = 0.000% QG1 VAL 38 - QB GLU- 101 16.64 +/- 3.37 0.009% * 0.0950% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - QB GLU- 60 27.18 +/- 5.90 0.001% * 0.4428% (0.78 0.02 0.02) = 0.000% QG2 THR 62 - QB GLU- 101 19.17 +/- 3.81 0.003% * 0.1536% (0.27 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 101 20.18 +/- 2.72 0.001% * 0.0222% (0.04 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 20 chemical-shift based assignments, quality = 0.473, support = 0.0106, residual support = 0.0106: QD1 LEU 50 - QB GLU- 60 8.67 +/- 0.49 26.259% * 13.6960% (0.89 0.02 0.02) = 52.901% kept QG1 VAL 84 - QB GLU- 60 8.20 +/- 0.54 37.163% * 3.6996% (0.24 0.02 0.02) = 20.223% QD1 LEU 7 - QB GLU- 60 11.72 +/- 0.69 4.500% * 14.8367% (0.97 0.02 0.02) = 9.821% QD1 LEU 68 - QB GLU- 60 11.31 +/- 0.30 5.314% * 8.3998% (0.55 0.02 0.02) = 6.565% QG2 ILE 9 - QB GLU- 60 11.92 +/- 0.37 3.968% * 3.3032% (0.22 0.02 0.02) = 1.928% QD1 ILE 9 - QB GLU- 60 13.10 +/- 1.09 2.530% * 4.5793% (0.30 0.02 0.02) = 1.704% T QG2 VAL 39 - QB GLU- 60 12.08 +/- 0.62 3.681% * 2.9362% (0.19 0.02 0.02) = 1.590% QG2 VAL 38 - QB GLU- 60 13.96 +/- 0.43 1.534% * 6.0995% (0.40 0.02 0.02) = 1.376% QD2 LEU 37 - QB GLU- 60 15.51 +/- 0.98 0.839% * 9.5979% (0.63 0.02 0.02) = 1.184% T QG2 VAL 39 - QB GLU- 101 12.91 +/- 2.82 6.887% * 0.8319% (0.05 0.02 0.02) = 0.843% QD2 LEU 37 - QB GLU- 101 15.68 +/- 3.34 1.889% * 2.7195% (0.18 0.02 0.02) = 0.756% QG2 VAL 38 - QB GLU- 101 15.80 +/- 3.14 1.607% * 1.7282% (0.11 0.02 0.02) = 0.409% QG1 VAL 84 - QB GLU- 101 14.25 +/- 2.42 2.503% * 1.0482% (0.07 0.02 0.02) = 0.386% QG2 ILE 9 - QB GLU- 101 17.05 +/- 2.80 0.674% * 0.9359% (0.06 0.02 0.02) = 0.093% QD1 ILE 9 - QB GLU- 101 18.78 +/- 2.75 0.339% * 1.2975% (0.08 0.02 0.02) = 0.065% QD1 LEU 7 - QB GLU- 101 22.52 +/- 2.84 0.098% * 4.2038% (0.27 0.02 0.02) = 0.061% QD1 LEU 50 - QB GLU- 101 23.76 +/- 2.60 0.071% * 3.8806% (0.25 0.02 0.02) = 0.040% QD1 LEU 68 - QB GLU- 101 22.76 +/- 3.41 0.114% * 2.3800% (0.16 0.02 0.02) = 0.040% QG1 VAL 114 - QB GLU- 101 28.98 +/- 3.29 0.026% * 3.0526% (0.20 0.02 0.02) = 0.012% QG1 VAL 114 - QB GLU- 60 43.11 +/- 7.11 0.004% * 10.7736% (0.70 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.46, residual support = 76.5: O T HA GLU- 60 - QB GLU- 60 2.50 +/- 0.05 99.982% * 99.7441% (0.96 4.46 76.47) = 100.000% kept HA ASP- 83 - QB GLU- 60 12.26 +/- 0.46 0.008% * 0.1005% (0.22 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 15.45 +/- 2.93 0.010% * 0.0285% (0.06 0.02 0.02) = 0.000% T HA GLU- 60 - QB GLU- 101 24.72 +/- 3.58 0.000% * 0.1268% (0.27 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 4.92, residual support = 76.5: HN GLU- 60 - HG3 GLU- 60 4.59 +/- 0.05 99.728% * 98.9794% (0.37 4.92 76.47) = 99.999% kept HN ASN 12 - HG3 GLU- 60 13.66 +/- 0.70 0.153% * 0.5116% (0.47 0.02 0.02) = 0.001% HN LEU 68 - HG3 GLU- 60 14.59 +/- 0.46 0.098% * 0.4235% (0.39 0.02 0.02) = 0.000% HN TYR 22 - HG3 GLU- 60 18.90 +/- 0.45 0.021% * 0.0855% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 7.35, residual support = 34.4: HN LEU 61 - HG3 GLU- 60 3.10 +/- 0.32 99.811% * 99.1794% (0.51 7.35 34.38) = 100.000% kept HN VAL 82 - HG3 GLU- 60 9.41 +/- 0.54 0.153% * 0.2341% (0.45 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 60 11.97 +/- 0.35 0.035% * 0.2341% (0.45 0.02 3.23) = 0.000% HN GLU- 19 - HG3 GLU- 60 20.78 +/- 0.49 0.001% * 0.0833% (0.16 0.02 0.02) = 0.000% HN MET 1 - HG3 GLU- 60 30.09 +/- 1.00 0.000% * 0.2692% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 1.5, residual support = 9.09: HN ILE 48 - HG3 GLU- 60 4.42 +/- 0.53 97.566% * 99.3422% (0.23 1.50 9.09) = 99.983% kept HN ARG+ 47 - HG3 GLU- 60 8.24 +/- 0.53 2.434% * 0.6578% (0.11 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.143, support = 3.46, residual support = 18.8: HN THR 62 - HG3 GLU- 60 5.10 +/- 0.20 99.930% * 96.3385% (0.14 3.46 18.78) = 99.999% kept HN MET 18 - HG3 GLU- 60 19.03 +/- 0.57 0.038% * 1.6745% (0.43 0.02 0.02) = 0.001% HN TYR 5 - HG3 GLU- 60 19.57 +/- 0.46 0.032% * 1.9870% (0.51 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 5.06, residual support = 76.5: HN GLU- 60 - HG2 GLU- 60 4.34 +/- 0.15 99.758% * 99.0074% (0.42 5.06 76.47) = 99.999% kept HN ASN 12 - HG2 GLU- 60 12.60 +/- 0.62 0.173% * 0.4975% (0.53 0.02 0.02) = 0.001% HN LEU 68 - HG2 GLU- 60 15.30 +/- 0.42 0.054% * 0.4119% (0.44 0.02 0.02) = 0.000% HN TYR 22 - HG2 GLU- 60 18.97 +/- 0.32 0.015% * 0.0832% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.36, residual support = 34.4: HN LEU 61 - HG2 GLU- 60 3.50 +/- 0.25 99.415% * 98.9678% (0.53 6.36 34.38) = 99.999% kept HN VAL 82 - HG2 GLU- 60 8.92 +/- 0.43 0.419% * 0.2182% (0.37 0.02 0.02) = 0.001% HN LEU 57 - HG2 GLU- 60 10.49 +/- 0.40 0.162% * 0.3342% (0.57 0.02 3.23) = 0.001% HN GLU- 19 - HG2 GLU- 60 20.25 +/- 0.45 0.003% * 0.1774% (0.30 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 60 30.40 +/- 1.00 0.000% * 0.3024% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 2.53, residual support = 9.09: HN ILE 48 - HG2 GLU- 60 4.57 +/- 0.46 100.000% *100.0000% (0.53 2.53 9.09) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.97, support = 6.22, residual support = 34.4: HN LEU 61 - QB GLU- 60 3.72 +/- 0.11 99.394% * 98.6727% (0.97 6.22 34.38) = 99.998% kept HN LEU 57 - QB GLU- 60 9.60 +/- 0.26 0.352% * 0.2750% (0.84 0.02 3.23) = 0.001% HN VAL 82 - QB GLU- 60 10.28 +/- 0.40 0.231% * 0.2750% (0.84 0.02 0.02) = 0.001% HN VAL 82 - QB GLU- 101 18.29 +/- 2.83 0.013% * 0.0779% (0.24 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 60 19.99 +/- 0.39 0.004% * 0.0979% (0.30 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 60 27.33 +/- 0.95 0.001% * 0.3164% (0.97 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 101 24.30 +/- 3.77 0.002% * 0.0898% (0.27 0.02 0.02) = 0.000% HN GLU- 19 - QB GLU- 101 24.87 +/- 3.95 0.002% * 0.0277% (0.08 0.02 0.02) = 0.000% HN LEU 57 - QB GLU- 101 28.99 +/- 2.94 0.001% * 0.0779% (0.24 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 101 40.71 +/- 4.75 0.000% * 0.0896% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 4.15, residual support = 18.1: QD1 LEU 28 - HB2 LEU 61 3.09 +/- 0.35 100.000% *100.0000% (0.51 4.15 18.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.83, residual support = 18.1: QD1 LEU 28 - HB3 LEU 61 1.93 +/- 0.26 100.000% *100.0000% (0.51 3.83 18.08) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 5.98, residual support = 158.9: O HG LEU 61 - HB3 LEU 61 2.58 +/- 0.32 99.854% * 98.3502% (0.51 5.98 158.88) = 100.000% kept HB3 LYS+ 58 - HB3 LEU 61 8.76 +/- 0.75 0.092% * 0.1936% (0.30 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 61 10.86 +/- 0.45 0.022% * 0.2147% (0.33 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 11.91 +/- 0.33 0.014% * 0.2877% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 61 13.34 +/- 0.53 0.006% * 0.3312% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LEU 61 14.75 +/- 0.68 0.004% * 0.3290% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 61 14.15 +/- 0.59 0.005% * 0.0581% (0.09 0.02 0.02) = 0.000% QD LYS+ 21 - HB3 LEU 61 15.51 +/- 0.58 0.003% * 0.0739% (0.11 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 64.25 +/- 8.20 0.000% * 0.1616% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.98, residual support = 158.9: O HG LEU 61 - HB2 LEU 61 2.53 +/- 0.15 99.837% * 98.0547% (0.45 5.98 158.88) = 100.000% kept HB3 LYS+ 58 - HB2 LEU 61 8.66 +/- 0.71 0.073% * 0.2338% (0.32 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 61 11.08 +/- 0.23 0.015% * 0.3227% (0.44 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 LEU 61 12.26 +/- 0.46 0.009% * 0.3280% (0.45 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 61 9.60 +/- 0.45 0.036% * 0.0662% (0.09 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 61 10.59 +/- 0.66 0.022% * 0.0748% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 LEU 61 14.71 +/- 0.57 0.003% * 0.3577% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 20 - HB2 LEU 61 14.65 +/- 0.61 0.003% * 0.3280% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 LEU 61 14.32 +/- 0.46 0.003% * 0.1290% (0.18 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LEU 61 63.37 +/- 7.94 0.000% * 0.1051% (0.14 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.98, residual support = 158.9: O T HA LEU 61 - HB2 LEU 61 3.02 +/- 0.01 99.072% * 98.8033% (0.50 5.98 158.88) = 99.997% kept HA ARG+ 47 - HB2 LEU 61 6.73 +/- 0.44 0.879% * 0.3391% (0.51 0.02 0.02) = 0.003% HA SER 67 - HB2 LEU 61 11.00 +/- 0.46 0.044% * 0.3302% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB2 LEU 61 18.67 +/- 0.72 0.002% * 0.2484% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 20.12 +/- 1.43 0.001% * 0.1937% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB2 LEU 61 18.37 +/- 0.42 0.002% * 0.0853% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.98, residual support = 158.9: O T HA LEU 61 - HB3 LEU 61 2.49 +/- 0.06 99.889% * 98.8033% (0.50 5.98 158.88) = 100.000% kept HA ARG+ 47 - HB3 LEU 61 8.36 +/- 0.46 0.074% * 0.3391% (0.51 0.02 0.02) = 0.000% HA SER 67 - HB3 LEU 61 9.41 +/- 0.40 0.036% * 0.3302% (0.50 0.02 0.02) = 0.000% HA PRO 17 - HB3 LEU 61 19.60 +/- 0.78 0.000% * 0.2484% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 21.46 +/- 1.44 0.000% * 0.1937% (0.29 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 19.10 +/- 0.56 0.000% * 0.0853% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 5.3, residual support = 158.9: T HA LEU 61 - QD1 LEU 61 2.69 +/- 0.89 97.846% * 98.2681% (0.75 5.30 158.88) = 99.991% kept T HA ARG+ 47 - QD1 LEU 61 7.76 +/- 1.08 1.712% * 0.4470% (0.91 0.02 0.02) = 0.008% HA SER 67 - QD1 LEU 61 7.89 +/- 0.84 0.346% * 0.3709% (0.75 0.02 0.02) = 0.001% HA PRO 17 - QD1 LEU 61 15.06 +/- 1.31 0.018% * 0.4276% (0.87 0.02 0.02) = 0.000% HA THR 42 - QD1 LEU 61 12.51 +/- 1.32 0.068% * 0.1155% (0.23 0.02 0.02) = 0.000% HA ASP- 15 - QD1 LEU 61 16.88 +/- 1.64 0.010% * 0.3709% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 6.99, residual support = 158.9: O HN LEU 61 - HB2 LEU 61 2.42 +/- 0.11 99.965% * 98.9325% (0.39 6.99 158.88) = 100.000% kept HN VAL 82 - HB2 LEU 61 9.46 +/- 0.38 0.030% * 0.1661% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HB2 LEU 61 13.07 +/- 0.31 0.004% * 0.3632% (0.51 0.02 0.02) = 0.000% HN GLU- 19 - HB2 LEU 61 18.15 +/- 0.44 0.001% * 0.2691% (0.37 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 61 26.01 +/- 0.84 0.000% * 0.2691% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 6.99, residual support = 158.9: O HN LEU 61 - HB3 LEU 61 3.53 +/- 0.02 99.856% * 99.0931% (0.50 6.99 158.88) = 100.000% kept HN VAL 82 - HB3 LEU 61 11.01 +/- 0.43 0.112% * 0.2134% (0.37 0.02 0.02) = 0.000% HN LEU 57 - HB3 LEU 61 13.91 +/- 0.23 0.027% * 0.2836% (0.50 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 61 18.70 +/- 0.59 0.005% * 0.1318% (0.23 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 61 24.83 +/- 0.73 0.001% * 0.2780% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 6.28, residual support = 158.9: HN LEU 61 - QD1 LEU 61 3.32 +/- 0.43 99.371% * 98.8137% (0.72 6.28 158.88) = 99.998% kept HN VAL 82 - QD1 LEU 61 9.30 +/- 1.41 0.466% * 0.1846% (0.42 0.02 0.02) = 0.001% HN LEU 57 - QD1 LEU 61 10.09 +/- 0.53 0.136% * 0.4037% (0.92 0.02 0.02) = 0.001% HN GLU- 19 - QD1 LEU 61 14.49 +/- 1.36 0.024% * 0.2990% (0.68 0.02 0.02) = 0.000% HN MET 1 - QD1 LEU 61 19.60 +/- 1.01 0.003% * 0.2990% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 2.96, residual support = 7.24: HN LEU 50 - QD1 LEU 61 3.82 +/- 0.45 99.670% * 93.7803% (0.42 2.96 7.24) = 99.997% kept HN THR 11 - QD1 LEU 61 12.81 +/- 1.31 0.090% * 1.1331% (0.75 0.02 0.02) = 0.001% HN VAL 4 - QD1 LEU 61 13.25 +/- 0.44 0.077% * 0.9720% (0.65 0.02 0.02) = 0.001% HN ASP- 83 - QD1 LEU 61 12.88 +/- 1.39 0.090% * 0.2800% (0.19 0.02 0.02) = 0.000% HN GLU- 3 - QD1 LEU 61 14.87 +/- 0.50 0.038% * 0.5311% (0.35 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 61 16.30 +/- 1.18 0.020% * 0.6888% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 61 28.18 +/- 5.56 0.007% * 0.6888% (0.46 0.02 0.02) = 0.000% HN ASP- 104 - QD1 LEU 61 26.86 +/- 4.19 0.003% * 1.3657% (0.91 0.02 0.02) = 0.000% HN GLU- 101 - QD1 LEU 61 23.02 +/- 3.52 0.006% * 0.2800% (0.19 0.02 0.02) = 0.000% HN ASP- 112 - QD1 LEU 61 43.58 +/- 7.20 0.000% * 0.2800% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 6.65, residual support = 158.9: HN LEU 61 - HG LEU 61 3.24 +/- 0.79 99.785% * 99.0477% (0.96 6.65 158.88) = 99.999% kept HN VAL 82 - HG LEU 61 10.20 +/- 0.76 0.154% * 0.2241% (0.72 0.02 0.02) = 0.000% HN LEU 57 - HG LEU 61 12.09 +/- 0.83 0.052% * 0.2979% (0.96 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 61 17.04 +/- 0.51 0.008% * 0.1384% (0.44 0.02 0.02) = 0.000% HN MET 1 - HG LEU 61 24.24 +/- 1.28 0.001% * 0.2920% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2330 (8.09, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.21, residual support = 10.1: QD1 LEU 28 - HA THR 62 3.26 +/- 0.57 100.000% *100.0000% (0.48 2.21 10.12) = 100.000% kept Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 5.27, residual support = 26.3: O HN THR 62 - HA THR 62 2.23 +/- 0.00 99.999% * 99.7070% (0.82 5.27 26.33) = 100.000% kept HN ARG+ 78 - HA THR 62 16.34 +/- 0.23 0.001% * 0.2930% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2335 (7.25, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 5.71, residual support = 103.0: QB ASN 29 - HA2 GLY 64 4.12 +/- 0.40 99.765% * 97.4256% (0.69 5.71 102.98) = 99.999% kept HB3 TYR 5 - HA2 GLY 64 13.07 +/- 0.38 0.121% * 0.3731% (0.76 0.02 0.02) = 0.000% HB3 HIS 80 - HA2 GLY 64 16.36 +/- 0.34 0.030% * 0.4378% (0.89 0.02 0.02) = 0.000% HB3 ASP- 75 - HA2 GLY 64 17.46 +/- 0.71 0.022% * 0.4427% (0.90 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 64 23.38 +/- 5.37 0.027% * 0.3576% (0.73 0.02 0.02) = 0.000% HB3 ASP- 6 - HA2 GLY 64 18.34 +/- 0.33 0.015% * 0.3731% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA2 GLY 64 17.95 +/- 0.52 0.017% * 0.1676% (0.34 0.02 0.02) = 0.000% HB3 ASP- 93 - HA2 GLY 64 25.88 +/- 2.56 0.002% * 0.4225% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 6.92, residual support = 118.4: T HB2 LEU 28 - HA2 GLY 64 1.96 +/- 0.09 99.944% * 99.2556% (0.86 6.92 118.36) = 100.000% kept HB2 LEU 31 - HA2 GLY 64 7.01 +/- 0.16 0.050% * 0.0675% (0.20 0.02 0.02) = 0.000% HB VAL 43 - HA2 GLY 64 10.62 +/- 0.64 0.004% * 0.1960% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA2 GLY 64 12.80 +/- 0.26 0.001% * 0.0531% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA2 GLY 64 16.01 +/- 0.29 0.000% * 0.0675% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA2 GLY 64 22.30 +/- 0.43 0.000% * 0.3004% (0.90 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 20.24 +/- 0.47 0.000% * 0.0600% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2338 (1.34, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.89, support = 6.92, residual support = 118.4: HB3 LEU 28 - HA2 GLY 64 2.84 +/- 0.49 99.937% * 98.0714% (0.89 6.92 118.36) = 100.000% kept HB3 LEU 35 - HA2 GLY 64 12.39 +/- 0.28 0.022% * 0.2592% (0.81 0.02 0.02) = 0.000% HB3 LEU 7 - HA2 GLY 64 13.80 +/- 0.38 0.012% * 0.1407% (0.44 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA2 GLY 64 15.03 +/- 0.41 0.007% * 0.2098% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA2 GLY 64 15.75 +/- 0.27 0.005% * 0.2624% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA2 GLY 64 14.82 +/- 0.78 0.008% * 0.1636% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA2 GLY 64 16.13 +/- 0.29 0.004% * 0.2832% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA2 GLY 64 15.97 +/- 0.67 0.005% * 0.1407% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HA2 GLY 64 41.05 +/- 9.80 0.000% * 0.2098% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA2 GLY 64 71.15 +/- 9.38 0.000% * 0.2592% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2339 (0.80, 3.53, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 8.51, residual support = 118.3: T QD2 LEU 28 - HA2 GLY 64 4.39 +/- 0.20 94.329% * 99.6478% (0.90 8.51 118.36) = 99.992% kept QD2 LEU 61 - HA2 GLY 64 7.31 +/- 0.62 5.340% * 0.1243% (0.48 0.02 0.02) = 0.007% QD2 LEU 7 - HA2 GLY 64 11.41 +/- 0.46 0.331% * 0.2279% (0.88 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 9.71, residual support = 118.4: QD1 LEU 28 - HA2 GLY 64 3.23 +/- 0.33 100.000% *100.0000% (0.91 9.71 118.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.07, residual support = 103.0: T QB ASN 29 - HA1 GLY 64 3.15 +/- 0.33 99.959% * 97.5751% (0.70 6.07 102.98) = 100.000% kept HB3 TYR 5 - HA1 GLY 64 14.51 +/- 0.46 0.013% * 0.3514% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 64 22.45 +/- 5.59 0.013% * 0.3369% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - HA1 GLY 64 16.71 +/- 0.37 0.006% * 0.4124% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - HA1 GLY 64 19.02 +/- 0.76 0.003% * 0.4170% (0.91 0.02 0.02) = 0.000% HB3 ASP- 6 - HA1 GLY 64 19.68 +/- 0.39 0.002% * 0.3514% (0.76 0.02 0.02) = 0.000% QG MET 18 - HA1 GLY 64 18.35 +/- 0.52 0.003% * 0.1579% (0.34 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 64 24.95 +/- 2.61 0.001% * 0.3980% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 6.15, residual support = 118.4: T HB2 LEU 28 - HA1 GLY 64 2.71 +/- 0.28 99.734% * 99.1632% (0.86 6.15 118.36) = 100.000% kept T HB2 LEU 31 - HA1 GLY 64 7.82 +/- 0.29 0.189% * 0.0758% (0.20 0.02 0.02) = 0.000% HB VAL 43 - HA1 GLY 64 9.55 +/- 0.57 0.065% * 0.2204% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA1 GLY 64 13.11 +/- 0.32 0.009% * 0.0597% (0.16 0.02 0.02) = 0.000% HB VAL 38 - HA1 GLY 64 15.99 +/- 0.24 0.003% * 0.0758% (0.20 0.02 0.02) = 0.000% HG3 GLN 56 - HA1 GLY 64 23.18 +/- 0.40 0.000% * 0.3376% (0.91 0.02 0.02) = 0.000% HB2 GLN 56 - HA1 GLY 64 21.13 +/- 0.42 0.001% * 0.0674% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 6.15, residual support = 118.4: HB3 LEU 28 - HA1 GLY 64 4.14 +/- 0.46 99.586% * 97.8353% (0.90 6.15 118.36) = 99.999% kept HB3 LEU 35 - HA1 GLY 64 12.35 +/- 0.21 0.166% * 0.2909% (0.82 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA1 GLY 64 14.50 +/- 0.46 0.066% * 0.2355% (0.66 0.02 0.02) = 0.000% QG2 THR 10 - HA1 GLY 64 16.25 +/- 0.29 0.032% * 0.2945% (0.83 0.02 0.02) = 0.000% HB3 LEU 7 - HA1 GLY 64 14.81 +/- 0.45 0.055% * 0.1579% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA1 GLY 64 16.86 +/- 0.32 0.025% * 0.3179% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA1 GLY 64 15.85 +/- 0.78 0.039% * 0.1836% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA1 GLY 64 16.51 +/- 0.66 0.030% * 0.1579% (0.44 0.02 0.02) = 0.000% QG LYS+ 109 - HA1 GLY 64 40.45 +/-10.08 0.001% * 0.2355% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA1 GLY 64 70.36 +/- 9.68 0.000% * 0.2909% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 7.7, residual support = 118.3: QD2 LEU 28 - HA1 GLY 64 4.78 +/- 0.34 82.732% * 99.4680% (0.76 7.70 118.36) = 99.977% kept QD2 LEU 61 - HA1 GLY 64 7.79 +/- 0.50 5.208% * 0.2478% (0.73 0.02 0.02) = 0.016% HG LEU 71 - HA1 GLY 64 6.78 +/- 0.50 11.778% * 0.0477% (0.14 0.02 0.02) = 0.007% QD2 LEU 7 - HA1 GLY 64 12.51 +/- 0.51 0.282% * 0.2365% (0.70 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 8.86, residual support = 118.4: QD1 LEU 28 - HA1 GLY 64 3.46 +/- 0.73 100.000% *100.0000% (0.86 8.86 118.36) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.477, support = 2.68, residual support = 4.52: HB2 SER 27 - HA2 GLY 64 3.93 +/- 0.46 69.706% * 93.9693% (0.48 2.68 4.52) = 99.885% kept HA ASN 29 - HA2 GLY 64 4.77 +/- 0.35 23.466% * 0.2334% (0.16 0.02 102.98) = 0.084% HA LYS+ 66 - HA2 GLY 64 5.95 +/- 0.12 6.612% * 0.2968% (0.20 0.02 6.72) = 0.030% HA LYS+ 69 - HA2 GLY 64 10.86 +/- 0.43 0.188% * 0.3706% (0.25 0.02 0.02) = 0.001% HA ASP- 75 - HA2 GLY 64 16.32 +/- 0.60 0.016% * 0.9156% (0.62 0.02 0.02) = 0.000% HA VAL 82 - HA2 GLY 64 18.10 +/- 0.39 0.008% * 1.2864% (0.88 0.02 0.02) = 0.000% HA ASP- 55 - HA2 GLY 64 20.86 +/- 0.51 0.004% * 1.1954% (0.81 0.02 0.02) = 0.000% HA SER 95 - HA2 GLY 64 26.64 +/- 3.35 0.001% * 1.1562% (0.79 0.02 0.02) = 0.000% HA LYS+ 109 - HA2 GLY 64 45.69 +/-10.29 0.000% * 0.3706% (0.25 0.02 0.02) = 0.000% HA THR 111 - HA2 GLY 64 51.63 +/-10.62 0.000% * 0.2057% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 2.68, residual support = 4.52: HA SER 27 - HA2 GLY 64 4.38 +/- 0.23 76.497% * 98.1778% (0.90 2.68 4.52) = 99.851% kept HA ASP- 63 - HA2 GLY 64 5.36 +/- 0.16 23.473% * 0.4774% (0.59 0.02 20.21) = 0.149% HA ASP- 52 - HA2 GLY 64 16.98 +/- 0.51 0.023% * 0.1643% (0.20 0.02 0.02) = 0.000% HA MET 18 - HA2 GLY 64 22.22 +/- 0.23 0.005% * 0.6164% (0.76 0.02 0.02) = 0.000% HA ASN 88 - HA2 GLY 64 25.58 +/- 1.30 0.002% * 0.5640% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.311, support = 3.92, residual support = 102.7: T HA ASN 29 - HA1 GLY 64 4.04 +/- 0.19 65.089% * 93.0296% (0.31 3.93 102.98) = 99.748% kept HB2 SER 27 - HA1 GLY 64 4.60 +/- 0.47 32.604% * 0.4279% (0.28 0.02 4.52) = 0.230% HA LYS+ 66 - HA1 GLY 64 7.13 +/- 0.17 2.209% * 0.5699% (0.38 0.02 6.72) = 0.021% HA LYS+ 69 - HA1 GLY 64 12.57 +/- 0.43 0.074% * 0.6747% (0.44 0.02 0.02) = 0.001% T HA ASP- 75 - HA1 GLY 64 17.79 +/- 0.65 0.009% * 1.2432% (0.82 0.02 0.02) = 0.000% HA VAL 82 - HA1 GLY 64 17.78 +/- 0.41 0.010% * 1.1100% (0.73 0.02 0.02) = 0.000% T HA ASP- 55 - HA1 GLY 64 21.59 +/- 0.51 0.003% * 1.3831% (0.91 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 64 25.44 +/- 3.37 0.002% * 1.3739% (0.91 0.02 0.02) = 0.000% HA LYS+ 109 - HA1 GLY 64 45.00 +/-10.59 0.000% * 0.1876% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 3.38, residual support = 20.2: HA ASP- 63 - HA1 GLY 64 4.85 +/- 0.14 72.466% * 98.1090% (0.79 3.39 20.21) = 99.776% kept HA SER 27 - HA1 GLY 64 5.74 +/- 0.38 27.496% * 0.5794% (0.79 0.02 4.52) = 0.224% HA ASP- 52 - HA1 GLY 64 18.16 +/- 0.48 0.027% * 0.2746% (0.38 0.02 0.02) = 0.000% HA MET 18 - HA1 GLY 64 22.79 +/- 0.22 0.007% * 0.4051% (0.55 0.02 0.02) = 0.000% HA ASN 88 - HA1 GLY 64 25.01 +/- 1.28 0.004% * 0.6319% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.2, residual support = 30.5: O HN ALA 65 - HA1 GLY 64 3.59 +/- 0.06 99.975% * 99.3068% (0.82 5.20 30.53) = 100.000% kept HN ALA 24 - HA1 GLY 64 14.73 +/- 0.44 0.021% * 0.2581% (0.55 0.02 0.02) = 0.000% HD21 ASN 12 - HA1 GLY 64 21.72 +/- 0.58 0.002% * 0.2753% (0.59 0.02 0.02) = 0.000% HN LYS+ 109 - HA1 GLY 64 43.81 +/-10.87 0.001% * 0.1597% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 3.93, residual support = 18.4: O HN GLY 64 - HA1 GLY 64 2.80 +/- 0.06 99.510% * 94.2899% (0.48 3.93 18.42) = 99.998% kept HN LEU 31 - HA1 GLY 64 6.82 +/- 0.26 0.487% * 0.4443% (0.44 0.02 0.02) = 0.002% HN LYS+ 99 - HA1 GLY 64 25.68 +/- 5.57 0.001% * 0.8185% (0.82 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 64 38.86 +/-10.21 0.001% * 0.7624% (0.76 0.02 0.02) = 0.000% HN MET 96 - HA1 GLY 64 24.95 +/- 3.61 0.000% * 0.7624% (0.76 0.02 0.02) = 0.000% HN GLY 86 - HA1 GLY 64 21.18 +/- 0.79 0.001% * 0.4802% (0.48 0.02 0.02) = 0.000% HN GLY 87 - HA1 GLY 64 22.70 +/- 0.58 0.000% * 0.5167% (0.52 0.02 0.02) = 0.000% HN GLY 108 - HA1 GLY 64 41.73 +/-10.17 0.000% * 0.8185% (0.82 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 64 55.95 +/-10.89 0.000% * 0.6269% (0.63 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 64.95 +/-11.03 0.000% * 0.4802% (0.48 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 3.54, residual support = 6.72: HN LYS+ 66 - HA1 GLY 64 4.96 +/- 0.21 99.963% * 99.3695% (0.70 3.54 6.72) = 100.000% kept QE PHE 16 - HA1 GLY 64 21.15 +/- 1.27 0.018% * 0.3289% (0.41 0.02 0.02) = 0.000% HD22 ASN 12 - HA1 GLY 64 20.85 +/- 0.78 0.019% * 0.3016% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 8.85, residual support = 103.0: HD22 ASN 29 - HA1 GLY 64 3.20 +/- 0.42 99.374% * 99.6785% (0.59 8.85 102.98) = 99.998% kept QD TYR 100 - HA1 GLY 64 23.09 +/- 6.81 0.626% * 0.3215% (0.84 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.16, residual support = 103.0: HN ASN 29 - HA1 GLY 64 2.89 +/- 0.32 100.000% *100.0000% (0.44 8.16 102.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.68, residual support = 30.5: O HN ALA 65 - HA2 GLY 64 2.93 +/- 0.15 99.987% * 99.2132% (0.91 4.68 30.53) = 100.000% kept HN ALA 24 - HA2 GLY 64 13.20 +/- 0.34 0.013% * 0.3547% (0.76 0.02 0.02) = 0.000% HD21 ASN 12 - HA2 GLY 64 22.10 +/- 0.54 0.001% * 0.1746% (0.37 0.02 0.02) = 0.000% HN LYS+ 109 - HA2 GLY 64 44.52 +/-10.54 0.000% * 0.2575% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.694, support = 3.01, residual support = 18.4: O HN GLY 64 - HA2 GLY 64 2.29 +/- 0.12 99.760% * 94.5543% (0.69 3.01 18.42) = 99.998% kept HN LEU 31 - HA2 GLY 64 6.28 +/- 0.21 0.240% * 0.5964% (0.66 0.02 0.02) = 0.002% HN LYS+ 99 - HA2 GLY 64 26.86 +/- 5.37 0.000% * 0.8195% (0.91 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 64 22.03 +/- 0.79 0.000% * 0.6277% (0.69 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 39.58 +/- 9.91 0.000% * 0.4982% (0.55 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 23.55 +/- 0.55 0.000% * 0.6577% (0.73 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 64 26.17 +/- 3.57 0.000% * 0.8051% (0.89 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 64 42.44 +/- 9.85 0.000% * 0.8195% (0.91 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 56.72 +/-10.58 0.000% * 0.3682% (0.41 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 65.76 +/-10.73 0.000% * 0.2535% (0.28 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.758, support = 5.84, residual support = 118.4: HN LEU 28 - HA2 GLY 64 2.58 +/- 0.23 99.995% * 98.6132% (0.76 5.84 118.36) = 100.000% kept HN VAL 39 - HA2 GLY 64 16.45 +/- 0.40 0.002% * 0.3627% (0.81 0.02 0.02) = 0.000% HN MET 102 - HA2 GLY 64 30.03 +/- 6.54 0.001% * 0.3238% (0.73 0.02 0.02) = 0.000% HN GLN 56 - HA2 GLY 64 19.98 +/- 0.44 0.001% * 0.2778% (0.62 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 28.60 +/- 6.42 0.001% * 0.0900% (0.20 0.02 0.02) = 0.000% HN ASP- 83 - HA2 GLY 64 19.37 +/- 0.40 0.001% * 0.0900% (0.20 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 31.82 +/- 7.02 0.000% * 0.0900% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 64 20.78 +/- 0.56 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 53.59 +/-10.68 0.000% * 0.0900% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 8.16, residual support = 103.0: HN ASN 29 - HA2 GLY 64 2.73 +/- 0.32 100.000% *100.0000% (0.69 8.16 102.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2360 (3.88, 4.35, 52.55 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 SER 27 - HA ALA 65 7.28 +/- 0.57 67.186% * 3.6123% (0.22 0.02 0.02) = 37.025% HB3 SER 67 - HA ALA 65 9.09 +/- 0.23 18.423% * 12.1003% (0.75 0.02 0.02) = 34.009% HA LEU 68 - HA ALA 65 9.67 +/- 0.20 12.620% * 13.3729% (0.82 0.02 0.02) = 25.746% HA LYS+ 33 - HA ALA 65 14.15 +/- 0.23 1.308% * 12.5661% (0.77 0.02 0.02) = 2.508% HB3 SER 45 - HA ALA 65 21.10 +/- 0.50 0.120% * 13.3729% (0.82 0.02 0.02) = 0.244% HA VAL 38 - HA ALA 65 22.41 +/- 0.26 0.082% * 11.6000% (0.72 0.02 0.02) = 0.146% HA VAL 39 - HA ALA 65 22.89 +/- 0.41 0.073% * 8.2017% (0.51 0.02 0.02) = 0.091% HB THR 41 - HA ALA 65 22.53 +/- 0.50 0.081% * 7.0514% (0.43 0.02 0.02) = 0.087% HA1 GLY 108 - HA ALA 65 45.60 +/-12.03 0.046% * 11.0711% (0.68 0.02 0.02) = 0.078% QB SER 95 - HA ALA 65 25.30 +/- 3.25 0.061% * 7.0514% (0.43 0.02 0.02) = 0.065% Peak unassigned. Peak 2361 (3.86, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2362 (4.69, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.27, residual support = 11.6: O HN ALA 65 - HA ALA 65 2.93 +/- 0.02 99.995% * 98.7782% (0.65 3.27 11.56) = 100.000% kept HN ALA 24 - HA ALA 65 15.72 +/- 0.15 0.004% * 0.3419% (0.37 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 65 26.03 +/- 0.56 0.000% * 0.6947% (0.75 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 65 46.97 +/-12.30 0.000% * 0.1852% (0.20 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 4.56, residual support = 20.2: O HN LYS+ 66 - HA ALA 65 3.54 +/- 0.04 99.998% * 99.4380% (0.65 4.56 20.25) = 100.000% kept QE PHE 16 - HA ALA 65 24.96 +/- 1.25 0.001% * 0.2926% (0.43 0.02 0.02) = 0.000% HD22 ASN 12 - HA ALA 65 25.12 +/- 0.77 0.001% * 0.2695% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.79, residual support = 25.3: HD21 ASN 29 - HA ALA 65 4.53 +/- 0.12 100.000% *100.0000% (0.77 3.79 25.34) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2367 (7.37, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2368 (7.49, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2369 (7.98, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.878, support = 4.75, residual support = 91.1: HA LYS+ 66 - QD LYS+ 66 1.96 +/- 0.16 99.478% * 97.8232% (0.88 4.75 91.12) = 99.999% kept HA ALA 65 - QD LYS+ 66 5.11 +/- 0.24 0.356% * 0.2416% (0.52 0.02 20.25) = 0.001% HB2 SER 67 - QD LYS+ 66 6.00 +/- 0.58 0.149% * 0.1317% (0.28 0.02 62.86) = 0.000% HA LYS+ 69 - QD LYS+ 66 8.89 +/- 0.17 0.013% * 0.4230% (0.90 0.02 6.12) = 0.000% HA ASN 29 - QD LYS+ 66 11.02 +/- 0.34 0.003% * 0.3940% (0.84 0.02 0.02) = 0.000% HA ASP- 75 - QD LYS+ 66 15.96 +/- 0.53 0.000% * 0.3565% (0.76 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 66 22.42 +/- 0.52 0.000% * 0.2589% (0.55 0.02 0.02) = 0.000% HA VAL 82 - QD LYS+ 66 22.86 +/- 0.40 0.000% * 0.0950% (0.20 0.02 0.02) = 0.000% HA SER 95 - QD LYS+ 66 30.31 +/- 3.21 0.000% * 0.2761% (0.59 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2371 (1.53, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.207, support = 3.44, residual support = 6.1: QD LYS+ 69 - HG3 LYS+ 66 3.22 +/- 0.15 69.400% * 76.8559% (0.21 3.45 6.12) = 99.724% kept QD LYS+ 69 - HG2 LYS+ 66 3.78 +/- 0.30 29.335% * 0.4447% (0.21 0.02 6.12) = 0.244% HB3 LYS+ 69 - HG3 LYS+ 66 6.96 +/- 0.50 0.752% * 1.3751% (0.64 0.02 6.12) = 0.019% HB3 LYS+ 69 - HG2 LYS+ 66 7.65 +/- 0.53 0.419% * 1.3721% (0.64 0.02 6.12) = 0.011% HG LEU 61 - HG3 LYS+ 66 12.60 +/- 1.02 0.021% * 1.6030% (0.75 0.02 0.02) = 0.001% HG LEU 61 - HG2 LYS+ 66 12.92 +/- 0.98 0.018% * 1.5994% (0.75 0.02 0.02) = 0.001% QD LYS+ 32 - HG3 LYS+ 66 13.48 +/- 0.57 0.013% * 0.8230% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 66 14.58 +/- 0.80 0.008% * 1.0265% (0.48 0.02 0.02) = 0.000% QD LYS+ 32 - HG2 LYS+ 66 14.16 +/- 0.60 0.010% * 0.8212% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 66 14.82 +/- 0.81 0.008% * 1.0288% (0.48 0.02 0.02) = 0.000% QD LYS+ 21 - HG3 LYS+ 66 15.34 +/- 0.48 0.006% * 1.2950% (0.60 0.02 0.02) = 0.000% QD LYS+ 21 - HG2 LYS+ 66 16.55 +/- 0.50 0.004% * 1.2922% (0.60 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 66 18.84 +/- 0.27 0.002% * 1.7864% (0.83 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 19.36 +/- 0.26 0.001% * 1.7824% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 66 19.32 +/- 0.47 0.001% * 1.6030% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG2 LYS+ 66 20.66 +/- 0.41 0.001% * 1.5994% (0.75 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 66 71.03 +/- 9.85 0.000% * 1.8480% (0.86 0.02 0.02) = 0.000% QD LYS+ 118 - HG2 LYS+ 66 71.58 +/-10.08 0.000% * 1.8439% (0.86 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2372 (1.78, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.93, support = 3.21, residual support = 90.9: O HB3 LYS+ 66 - HG2 LYS+ 66 2.48 +/- 0.08 73.892% * 94.4467% (0.93 3.21 91.12) = 99.809% kept O HB3 LYS+ 66 - HG3 LYS+ 66 3.05 +/- 0.01 21.496% * 0.5894% (0.93 0.02 91.12) = 0.181% QD1 LEU 71 - HG3 LYS+ 66 5.06 +/- 1.20 2.386% * 0.1470% (0.23 0.02 23.90) = 0.005% QD1 LEU 71 - HG2 LYS+ 66 5.37 +/- 1.43 2.189% * 0.1466% (0.23 0.02 23.90) = 0.005% QB GLU- 3 - HG3 LYS+ 66 10.07 +/- 0.47 0.017% * 0.5286% (0.84 0.02 0.02) = 0.000% QB GLU- 3 - HG2 LYS+ 66 11.26 +/- 0.46 0.009% * 0.5274% (0.84 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 LYS+ 66 13.48 +/- 0.47 0.003% * 0.5441% (0.86 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 LYS+ 66 13.75 +/- 0.55 0.003% * 0.5429% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 66 14.58 +/- 0.80 0.002% * 0.2790% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 66 14.82 +/- 0.81 0.002% * 0.2796% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 LYS+ 66 19.64 +/- 0.71 0.000% * 0.5881% (0.93 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 LYS+ 66 20.98 +/- 0.73 0.000% * 0.5868% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 66 18.84 +/- 0.27 0.000% * 0.1495% (0.24 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 18.40 +/- 0.26 0.000% * 0.1166% (0.18 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 19.36 +/- 0.26 0.000% * 0.1492% (0.24 0.02 0.02) = 0.000% QB ARG+ 78 - HG2 LYS+ 66 18.79 +/- 0.27 0.000% * 0.1164% (0.18 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 66 45.69 +/-10.06 0.000% * 0.1312% (0.21 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 LYS+ 66 46.32 +/-10.26 0.000% * 0.1309% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2373 (1.89, 1.42, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.288, support = 2.66, residual support = 49.6: O T HB2 LYS+ 66 - HG3 LYS+ 66 2.48 +/- 0.08 50.099% * 52.1565% (0.53 4.90 91.12) = 54.419% kept O T HB2 LYS+ 66 - HG2 LYS+ 66 2.48 +/- 0.07 49.682% * 44.0526% (0.53 4.14 91.12) = 45.581% HB2 LYS+ 69 - HG3 LYS+ 66 6.68 +/- 0.52 0.147% * 0.1046% (0.26 0.02 6.12) = 0.000% HB2 LYS+ 69 - HG2 LYS+ 66 7.61 +/- 0.58 0.067% * 0.1044% (0.26 0.02 6.12) = 0.000% HB3 LYS+ 33 - HG3 LYS+ 66 15.60 +/- 0.54 0.001% * 0.3014% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 LYS+ 66 16.85 +/- 0.53 0.001% * 0.3007% (0.75 0.02 0.02) = 0.000% T QB GLU- 60 - HG2 LYS+ 66 14.92 +/- 0.46 0.001% * 0.0936% (0.23 0.02 0.02) = 0.000% T QB GLU- 60 - HG3 LYS+ 66 15.20 +/- 0.38 0.001% * 0.0938% (0.23 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 66 23.09 +/- 0.61 0.000% * 0.2733% (0.68 0.02 0.02) = 0.000% HB VAL 39 - HG2 LYS+ 66 24.01 +/- 0.59 0.000% * 0.2727% (0.68 0.02 0.02) = 0.000% HB3 GLN 56 - HG2 LYS+ 66 20.49 +/- 0.76 0.000% * 0.0936% (0.23 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 20.69 +/- 0.71 0.000% * 0.0938% (0.23 0.02 0.02) = 0.000% T QB GLU- 101 - HG3 LYS+ 66 32.79 +/- 5.85 0.000% * 0.3474% (0.86 0.02 0.02) = 0.000% T QB GLU- 101 - HG2 LYS+ 66 33.42 +/- 5.95 0.000% * 0.3466% (0.86 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 66 30.45 +/- 4.55 0.000% * 0.2131% (0.53 0.02 0.02) = 0.000% QB GLU- 98 - HG2 LYS+ 66 30.88 +/- 4.70 0.000% * 0.2126% (0.53 0.02 0.02) = 0.000% QB GLU- 94 - HG2 LYS+ 66 27.88 +/- 3.18 0.000% * 0.1684% (0.42 0.02 0.02) = 0.000% QB GLU- 94 - HG3 LYS+ 66 27.88 +/- 3.00 0.000% * 0.1687% (0.42 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 66 31.14 +/- 0.55 0.000% * 0.3014% (0.75 0.02 0.02) = 0.000% QB GLU- 89 - HG2 LYS+ 66 31.41 +/- 0.64 0.000% * 0.3007% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2374 (2.94, 1.42, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.0957, support = 1.64, residual support = 7.17: HB2 ASP- 70 - HG2 LYS+ 66 2.74 +/- 0.41 54.955% * 38.5520% (0.18 3.16 13.82) = 51.905% kept HB2 ASP- 70 - HG3 LYS+ 66 2.86 +/- 0.44 44.865% * 43.7549% (0.18 3.58 13.82) = 48.094% HG2 MET 26 - HG3 LYS+ 66 11.22 +/- 0.55 0.016% * 1.0711% (0.81 0.02 0.02) = 0.000% HB2 ASP- 63 - HG2 LYS+ 66 8.57 +/- 1.07 0.060% * 0.2438% (0.18 0.02 7.53) = 0.000% HB2 ASP- 63 - HG3 LYS+ 66 8.70 +/- 1.09 0.055% * 0.2444% (0.18 0.02 7.53) = 0.000% HG2 MET 26 - HG2 LYS+ 66 12.71 +/- 0.58 0.007% * 1.0688% (0.81 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 66 10.48 +/- 0.43 0.023% * 0.2444% (0.18 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG2 LYS+ 66 15.03 +/- 1.55 0.002% * 1.1891% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 58 - HG3 LYS+ 66 15.43 +/- 1.45 0.002% * 1.1917% (0.90 0.02 0.02) = 0.000% HB2 ASP- 30 - HG2 LYS+ 66 11.93 +/- 0.39 0.010% * 0.2438% (0.18 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG3 LYS+ 66 16.51 +/- 1.28 0.001% * 1.1917% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 LYS+ 66 17.57 +/- 0.65 0.001% * 1.1917% (0.90 0.02 0.02) = 0.000% HE2 LYS+ 33 - HG2 LYS+ 66 17.63 +/- 1.24 0.001% * 1.1891% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 LYS+ 66 18.67 +/- 0.66 0.001% * 1.1891% (0.90 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 LYS+ 66 19.99 +/- 0.64 0.000% * 1.2239% (0.93 0.02 0.02) = 0.000% HB2 PHE 51 - HG2 LYS+ 66 20.08 +/- 0.60 0.000% * 1.2212% (0.92 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 66 25.50 +/- 0.66 0.000% * 0.9437% (0.71 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 LYS+ 66 25.56 +/- 0.69 0.000% * 0.9416% (0.71 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 66 46.86 +/-10.35 0.000% * 1.2104% (0.92 0.02 0.02) = 0.000% HB3 TYR 107 - HG2 LYS+ 66 47.62 +/-10.54 0.000% * 1.2077% (0.91 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 66 31.25 +/- 0.57 0.000% * 0.3433% (0.26 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 LYS+ 66 32.14 +/- 0.59 0.000% * 0.3426% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.9, support = 4.89, residual support = 91.0: O HA LYS+ 66 - HG3 LYS+ 66 2.78 +/- 0.19 76.069% * 95.4915% (0.90 4.90 91.12) = 99.892% kept O HA LYS+ 66 - HG2 LYS+ 66 3.56 +/- 0.03 17.739% * 0.3893% (0.90 0.02 91.12) = 0.095% HB2 SER 67 - HG3 LYS+ 66 4.65 +/- 0.46 4.557% * 0.1248% (0.29 0.02 62.86) = 0.008% HB2 SER 67 - HG2 LYS+ 66 6.16 +/- 0.55 0.770% * 0.1245% (0.29 0.02 62.86) = 0.001% HA LYS+ 69 - HG3 LYS+ 66 7.49 +/- 0.17 0.212% * 0.4007% (0.93 0.02 6.12) = 0.001% T HA ALA 65 - HG3 LYS+ 66 7.13 +/- 0.13 0.269% * 0.2289% (0.53 0.02 20.25) = 0.001% T HA ALA 65 - HG2 LYS+ 66 7.34 +/- 0.13 0.234% * 0.2284% (0.53 0.02 20.25) = 0.001% HA LYS+ 69 - HG2 LYS+ 66 8.07 +/- 0.29 0.128% * 0.3998% (0.92 0.02 6.12) = 0.001% HA ASN 29 - HG3 LYS+ 66 12.15 +/- 0.23 0.011% * 0.3732% (0.86 0.02 0.02) = 0.000% HA ASN 29 - HG2 LYS+ 66 13.06 +/- 0.18 0.007% * 0.3724% (0.86 0.02 0.02) = 0.000% HA ASP- 75 - HG3 LYS+ 66 15.46 +/- 0.54 0.003% * 0.3377% (0.78 0.02 0.02) = 0.000% HA ASP- 75 - HG2 LYS+ 66 16.27 +/- 0.45 0.002% * 0.3369% (0.78 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 66 23.27 +/- 0.59 0.000% * 0.2452% (0.57 0.02 0.02) = 0.000% HA ASP- 55 - HG2 LYS+ 66 23.37 +/- 0.59 0.000% * 0.2447% (0.57 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 24.55 +/- 0.39 0.000% * 0.0900% (0.21 0.02 0.02) = 0.000% HA VAL 82 - HG2 LYS+ 66 25.22 +/- 0.39 0.000% * 0.0898% (0.21 0.02 0.02) = 0.000% HA SER 95 - HG3 LYS+ 66 33.97 +/- 3.48 0.000% * 0.2615% (0.60 0.02 0.02) = 0.000% HA SER 95 - HG2 LYS+ 66 34.15 +/- 3.66 0.000% * 0.2609% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2376 (1.42, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2377 (1.05, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (0.81, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2379 (2.94, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2380 (4.34, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2381 (1.90, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.87, support = 4.97, residual support = 91.1: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 99.973% * 97.7689% (0.87 4.97 91.12) = 100.000% kept HB3 GLN 56 - QB ARG+ 78 7.16 +/- 0.31 0.022% * 0.0536% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB3 LYS+ 66 15.45 +/- 0.51 0.000% * 0.4258% (0.94 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 9.85 +/- 0.97 0.004% * 0.0175% (0.04 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 13.93 +/- 0.61 0.000% * 0.0301% (0.07 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 20.30 +/- 0.74 0.000% * 0.2583% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 17.08 +/- 0.34 0.000% * 0.0884% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 17.14 +/- 0.25 0.000% * 0.0816% (0.18 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 15.67 +/- 0.74 0.000% * 0.0363% (0.08 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 25.95 +/- 3.18 0.000% * 0.3557% (0.79 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 19.96 +/- 2.07 0.000% * 0.0738% (0.16 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 22.49 +/- 0.75 0.000% * 0.1452% (0.32 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 31.75 +/- 6.07 0.000% * 0.2411% (0.53 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 28.99 +/- 4.83 0.000% * 0.0948% (0.21 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 24.21 +/- 2.61 0.000% * 0.0500% (0.11 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 25.22 +/- 0.40 0.000% * 0.0843% (0.19 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 30.02 +/- 0.70 0.000% * 0.1751% (0.39 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 22.79 +/- 1.43 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.94, 1.78, 35.07 ppm): 24 chemical-shift based assignments, quality = 0.32, support = 2.47, residual support = 13.8: HB2 ASP- 70 - HB3 LYS+ 66 3.70 +/- 0.40 51.915% * 82.6748% (0.32 2.48 13.82) = 99.573% kept HB2 PHE 51 - QB ARG+ 78 3.83 +/- 0.48 41.541% * 0.3631% (0.18 0.02 28.73) = 0.350% HB2 ASP- 63 - HB3 LYS+ 66 6.39 +/- 1.15 3.875% * 0.6655% (0.32 0.02 7.53) = 0.060% HB2 ASP- 55 - QB ARG+ 78 6.27 +/- 0.41 2.194% * 0.2292% (0.11 0.02 0.02) = 0.012% HE3 LYS+ 58 - QB ARG+ 78 9.60 +/- 0.58 0.168% * 0.4040% (0.20 0.02 0.02) = 0.002% HG2 MET 26 - HB3 LYS+ 66 12.25 +/- 0.52 0.040% * 1.3401% (0.65 0.02 0.02) = 0.001% HB2 ASP- 30 - HB3 LYS+ 66 11.04 +/- 0.30 0.070% * 0.6655% (0.32 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB3 LYS+ 66 15.01 +/- 1.53 0.015% * 1.9466% (0.94 0.02 0.02) = 0.001% HE2 LYS+ 33 - HB3 LYS+ 66 15.97 +/- 1.20 0.009% * 1.9466% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LYS+ 66 17.00 +/- 0.65 0.005% * 1.9466% (0.94 0.02 0.02) = 0.000% HB3 PHE 16 - QB ARG+ 78 12.36 +/- 0.68 0.039% * 0.1815% (0.09 0.02 0.02) = 0.000% HD3 ARG+ 74 - QB ARG+ 78 11.10 +/- 0.77 0.075% * 0.0625% (0.03 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 LYS+ 66 19.65 +/- 0.61 0.002% * 1.7497% (0.85 0.02 0.02) = 0.000% HG2 MET 26 - QB ARG+ 78 14.39 +/- 0.55 0.014% * 0.2781% (0.13 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 LYS+ 66 15.65 +/- 1.14 0.009% * 0.3010% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 33 - QB ARG+ 78 18.29 +/- 0.54 0.003% * 0.4040% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 33 - QB ARG+ 78 18.61 +/- 1.02 0.003% * 0.4040% (0.20 0.02 0.02) = 0.000% HB2 ASP- 63 - QB ARG+ 78 15.74 +/- 0.56 0.008% * 0.1381% (0.07 0.02 0.02) = 0.000% HB2 ASP- 30 - QB ARG+ 78 16.45 +/- 0.26 0.006% * 0.1381% (0.07 0.02 0.02) = 0.000% HB2 ASP- 70 - QB ARG+ 78 16.61 +/- 0.41 0.006% * 0.1381% (0.07 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 LYS+ 66 25.18 +/- 0.73 0.001% * 1.1045% (0.53 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 LYS+ 66 46.08 +/-10.69 0.000% * 1.6923% (0.82 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 LYS+ 66 31.42 +/- 0.60 0.000% * 0.8747% (0.42 0.02 0.02) = 0.000% HB3 TYR 107 - QB ARG+ 78 34.80 +/- 5.32 0.000% * 0.3512% (0.17 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.609, support = 5.98, residual support = 91.1: O HA LYS+ 66 - HB3 LYS+ 66 2.65 +/- 0.05 94.520% * 96.8226% (0.61 5.98 91.12) = 99.994% kept HA ASP- 55 - QB ARG+ 78 4.66 +/- 0.33 3.436% * 0.0983% (0.18 0.02 0.02) = 0.004% HA ALA 65 - HB3 LYS+ 66 5.16 +/- 0.07 1.740% * 0.1115% (0.21 0.02 20.25) = 0.002% HA LYS+ 69 - HB3 LYS+ 66 9.10 +/- 0.15 0.058% * 0.3636% (0.68 0.02 6.12) = 0.000% HB2 SER 27 - HB3 LYS+ 66 7.99 +/- 0.50 0.135% * 0.0773% (0.15 0.02 0.45) = 0.000% HA ASP- 75 - QB ARG+ 78 8.82 +/- 0.18 0.070% * 0.1037% (0.20 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 66 11.24 +/- 0.17 0.016% * 0.2835% (0.53 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.83 +/- 0.31 0.012% * 0.0588% (0.11 0.02 0.02) = 0.000% HA ASP- 75 - HB3 LYS+ 66 16.93 +/- 0.43 0.001% * 0.4996% (0.94 0.02 0.02) = 0.000% HA LYS+ 69 - QB ARG+ 78 13.13 +/- 0.30 0.006% * 0.0755% (0.14 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 66 22.87 +/- 0.63 0.000% * 0.4736% (0.89 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 16.17 +/- 0.39 0.002% * 0.0588% (0.11 0.02 0.02) = 0.000% HA VAL 82 - HB3 LYS+ 66 23.69 +/- 0.42 0.000% * 0.2835% (0.53 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 18.98 +/- 0.28 0.001% * 0.0672% (0.13 0.02 0.02) = 0.000% HA SER 95 - HB3 LYS+ 66 31.95 +/- 3.73 0.000% * 0.4832% (0.91 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 17.48 +/- 0.35 0.001% * 0.0160% (0.03 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 24.72 +/- 1.72 0.000% * 0.1003% (0.19 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 19.88 +/- 0.27 0.001% * 0.0231% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.533, support = 3.76, residual support = 6.12: QD LYS+ 69 - HB2 LYS+ 66 4.06 +/- 0.12 97.126% * 95.2896% (0.53 3.76 6.12) = 99.973% kept HB3 LYS+ 69 - HB2 LYS+ 66 7.64 +/- 0.42 2.340% * 0.8766% (0.92 0.02 6.12) = 0.022% HG LEU 61 - HB2 LYS+ 66 10.54 +/- 0.95 0.374% * 0.8943% (0.94 0.02 0.02) = 0.004% HB3 LYS+ 58 - HB2 LYS+ 66 12.86 +/- 0.84 0.105% * 0.5112% (0.54 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LYS+ 66 17.63 +/- 0.25 0.015% * 0.7791% (0.82 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 LYS+ 66 18.82 +/- 0.40 0.010% * 0.8943% (0.94 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 LYS+ 66 15.61 +/- 0.46 0.031% * 0.2486% (0.26 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 66 69.94 +/- 9.67 0.000% * 0.5063% (0.53 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.499, support = 2.69, residual support = 50.0: O T HG3 LYS+ 66 - HB2 LYS+ 66 2.48 +/- 0.08 49.478% * 54.1324% (0.91 4.90 91.12) = 54.848% kept O T HG2 LYS+ 66 - HB2 LYS+ 66 2.48 +/- 0.07 49.083% * 44.9159% (0.89 4.14 91.12) = 45.146% QB ALA 65 - HB2 LYS+ 66 4.47 +/- 0.11 1.436% * 0.2115% (0.87 0.02 20.25) = 0.006% HG2 LYS+ 58 - HB2 LYS+ 66 14.62 +/- 0.91 0.001% * 0.1988% (0.82 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 14.20 +/- 0.49 0.001% * 0.1027% (0.42 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 17.63 +/- 0.25 0.000% * 0.2282% (0.94 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 66 24.86 +/- 0.51 0.000% * 0.1751% (0.72 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 19.58 +/- 0.76 0.000% * 0.0354% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 3.98, residual support = 23.9: T QD2 LEU 71 - HB2 LYS+ 66 3.80 +/- 0.54 99.784% * 99.1885% (0.85 3.98 23.90) = 99.999% kept HB3 LEU 50 - HB2 LYS+ 66 11.56 +/- 0.49 0.173% * 0.4990% (0.85 0.02 0.02) = 0.001% QB ALA 81 - HB2 LYS+ 66 15.40 +/- 0.33 0.029% * 0.2088% (0.35 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 17.63 +/- 0.25 0.013% * 0.1037% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 4.29, residual support = 23.9: HG LEU 71 - HB2 LYS+ 66 4.01 +/- 0.52 96.738% * 97.2822% (0.94 4.29 23.90) = 99.994% kept QD1 LEU 68 - HB2 LYS+ 66 7.84 +/- 0.40 2.111% * 0.1706% (0.35 0.02 1.27) = 0.004% QD2 LEU 61 - HB2 LYS+ 66 9.18 +/- 0.90 0.982% * 0.1869% (0.39 0.02 0.02) = 0.002% QG2 ILE 79 - HB2 LYS+ 66 13.68 +/- 0.29 0.075% * 0.4456% (0.92 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LYS+ 66 16.21 +/- 0.97 0.030% * 0.2941% (0.61 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LYS+ 66 16.89 +/- 0.35 0.021% * 0.3474% (0.72 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LYS+ 66 19.68 +/- 0.48 0.009% * 0.4387% (0.91 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LYS+ 66 19.28 +/- 0.49 0.009% * 0.3640% (0.75 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LYS+ 66 19.03 +/- 0.52 0.010% * 0.3301% (0.68 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LYS+ 66 17.98 +/- 0.91 0.015% * 0.1403% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 6.0, residual support = 91.1: O HA LYS+ 66 - HB2 LYS+ 66 3.00 +/- 0.02 95.360% * 97.9715% (0.79 6.00 91.12) = 99.994% kept HA ALA 65 - HB2 LYS+ 66 6.10 +/- 0.07 1.343% * 0.1467% (0.35 0.02 20.25) = 0.002% HB2 SER 67 - HB2 LYS+ 66 5.50 +/- 0.37 2.829% * 0.0685% (0.17 0.02 62.86) = 0.002% HA LYS+ 69 - HB2 LYS+ 66 7.41 +/- 0.15 0.419% * 0.3507% (0.85 0.02 6.12) = 0.002% HA ASN 29 - HB2 LYS+ 66 10.87 +/- 0.15 0.042% * 0.2988% (0.72 0.02 0.02) = 0.000% HA ASP- 75 - HB2 LYS+ 66 15.19 +/- 0.43 0.006% * 0.3773% (0.91 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 66 21.56 +/- 0.59 0.001% * 0.3131% (0.75 0.02 0.02) = 0.000% HA VAL 82 - HB2 LYS+ 66 22.78 +/- 0.39 0.000% * 0.1467% (0.35 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 66 31.85 +/- 3.57 0.000% * 0.3266% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.02, residual support = 91.1: HN LYS+ 66 - QD LYS+ 66 4.06 +/- 0.07 99.996% * 99.8346% (0.86 6.02 91.12) = 100.000% kept QE PHE 16 - QD LYS+ 66 23.92 +/- 1.04 0.002% * 0.0874% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - QD LYS+ 66 25.39 +/- 0.78 0.002% * 0.0780% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 5.41, residual support = 62.9: HN SER 67 - QD LYS+ 66 3.52 +/- 0.39 99.997% * 99.6486% (0.90 5.41 62.86) = 100.000% kept HN ALA 81 - QD LYS+ 66 20.48 +/- 0.34 0.003% * 0.3514% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2393 (7.38, 1.42, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 3.46, residual support = 53.9: HN LYS+ 66 - HG3 LYS+ 66 4.66 +/- 0.06 59.101% * 49.9213% (0.88 5.86 91.12) = 59.111% kept HN LYS+ 66 - HG2 LYS+ 66 4.95 +/- 0.05 40.892% * 49.9088% (0.88 5.87 91.12) = 40.889% QE PHE 16 - HG3 LYS+ 66 25.36 +/- 1.07 0.002% * 0.0449% (0.23 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 26.22 +/- 1.12 0.002% * 0.0448% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - HG3 LYS+ 66 27.38 +/- 0.85 0.001% * 0.0401% (0.21 0.02 0.02) = 0.000% HD22 ASN 12 - HG2 LYS+ 66 27.82 +/- 0.83 0.001% * 0.0400% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 5.59, residual support = 62.8: HN SER 67 - HG3 LYS+ 66 1.91 +/- 0.06 94.246% * 98.9708% (0.93 5.59 62.86) = 99.978% kept HN SER 67 - HG2 LYS+ 66 3.17 +/- 0.27 5.754% * 0.3535% (0.92 0.02 62.86) = 0.022% HN ALA 81 - HG3 LYS+ 66 21.52 +/- 0.33 0.000% * 0.3382% (0.88 0.02 0.02) = 0.000% HN ALA 81 - HG2 LYS+ 66 22.17 +/- 0.34 0.000% * 0.3374% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.31, residual support = 91.1: O HN LYS+ 66 - HB3 LYS+ 66 2.83 +/- 0.09 99.936% * 99.7438% (0.89 6.31 91.12) = 100.000% kept QE PHE 16 - QB ARG+ 78 10.37 +/- 0.82 0.047% * 0.0173% (0.05 0.02 0.02) = 0.000% HD22 ASN 12 - QB ARG+ 78 12.41 +/- 0.77 0.015% * 0.0154% (0.04 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 17.39 +/- 0.27 0.002% * 0.0656% (0.18 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 25.43 +/- 1.20 0.000% * 0.0834% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 26.27 +/- 0.83 0.000% * 0.0744% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.934, support = 5.95, residual support = 62.9: HN SER 67 - HB3 LYS+ 66 3.54 +/- 0.25 98.748% * 99.5450% (0.93 5.95 62.86) = 99.999% kept HN ALA 81 - QB ARG+ 78 7.52 +/- 0.34 1.242% * 0.0663% (0.18 0.02 0.02) = 0.001% HN ALA 81 - HB3 LYS+ 66 20.98 +/- 0.36 0.003% * 0.3193% (0.89 0.02 0.02) = 0.000% HN SER 67 - QB ARG+ 78 17.04 +/- 0.42 0.008% * 0.0694% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 6.41, residual support = 91.1: O HN LYS+ 66 - HB2 LYS+ 66 2.94 +/- 0.10 99.999% * 99.6001% (0.68 6.41 91.12) = 100.000% kept QE PHE 16 - HB2 LYS+ 66 24.25 +/- 1.16 0.000% * 0.2082% (0.46 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LYS+ 66 25.40 +/- 0.82 0.000% * 0.1918% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 6.75, residual support = 62.9: HN SER 67 - HB2 LYS+ 66 2.22 +/- 0.46 99.999% * 99.7038% (0.89 6.75 62.86) = 100.000% kept HN ALA 81 - HB2 LYS+ 66 19.83 +/- 0.33 0.000% * 0.2267% (0.68 0.02 0.02) = 0.000% HN VAL 84 - HB2 LYS+ 66 23.22 +/- 0.49 0.000% * 0.0695% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 6.42, residual support = 91.1: O HN LYS+ 66 - HA LYS+ 66 2.93 +/- 0.00 99.821% * 99.6124% (0.85 6.42 91.12) = 100.000% kept HN LYS+ 66 - HA ASN 29 8.43 +/- 0.16 0.178% * 0.2245% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 55 21.87 +/- 0.55 0.001% * 0.1631% (0.45 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.75, residual support = 62.9: O HN SER 67 - HA LYS+ 66 3.02 +/- 0.28 99.872% * 98.7962% (0.81 5.75 62.86) = 100.000% kept HN SER 67 - HA ASN 29 10.81 +/- 0.24 0.055% * 0.2484% (0.58 0.02 0.02) = 0.000% HN ALA 81 - HA ASP- 55 10.98 +/- 0.44 0.049% * 0.1386% (0.33 0.02 0.02) = 0.000% HN ALA 81 - HA ASN 29 14.03 +/- 0.34 0.011% * 0.1907% (0.45 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 15.02 +/- 0.43 0.008% * 0.0585% (0.14 0.02 0.02) = 0.000% HN ALA 81 - HA LYS+ 66 21.06 +/- 0.34 0.001% * 0.2638% (0.62 0.02 0.02) = 0.000% HN SER 67 - HA ASP- 55 21.91 +/- 0.56 0.001% * 0.1805% (0.42 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 18.00 +/- 0.45 0.003% * 0.0425% (0.10 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 23.88 +/- 0.43 0.000% * 0.0809% (0.19 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.3, residual support = 88.5: O HN ASN 29 - HA ASN 29 2.80 +/- 0.03 99.734% * 99.3348% (0.35 6.30 88.47) = 99.999% kept HN ASN 29 - HA LYS+ 66 7.54 +/- 0.22 0.265% * 0.4361% (0.48 0.02 0.02) = 0.001% HN ASN 29 - HA ASP- 55 21.31 +/- 0.49 0.001% * 0.2291% (0.25 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.303, support = 3.27, residual support = 43.7: O HA LYS+ 69 - HB2 LYS+ 69 2.56 +/- 0.22 84.099% * 89.2787% (0.30 3.27 43.75) = 99.937% kept HB2 SER 67 - HB2 LYS+ 69 3.82 +/- 0.63 15.657% * 0.2976% (0.17 0.02 36.65) = 0.062% HA LYS+ 66 - HB2 LYS+ 69 8.73 +/- 0.67 0.072% * 0.5607% (0.31 0.02 6.12) = 0.001% HA ASP- 75 - HB2 LYS+ 69 9.42 +/- 0.76 0.035% * 0.3431% (0.19 0.02 0.02) = 0.000% HA VAL 4 - HB2 LYS+ 69 7.69 +/- 0.43 0.117% * 0.0991% (0.06 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 39 12.41 +/- 0.77 0.007% * 1.3599% (0.76 0.02 0.02) = 0.000% HA ALA 65 - HB2 LYS+ 69 12.64 +/- 0.57 0.007% * 0.4530% (0.25 0.02 0.02) = 0.000% HA ASN 29 - HB2 LYS+ 69 14.13 +/- 0.41 0.003% * 0.5657% (0.31 0.02 0.02) = 0.000% HA SER 95 - HB VAL 39 18.26 +/- 1.81 0.001% * 0.5591% (0.31 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 39 20.39 +/- 0.75 0.000% * 1.0889% (0.61 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 39 19.82 +/- 0.43 0.000% * 0.8248% (0.46 0.02 0.02) = 0.000% HA LYS+ 69 - HB VAL 39 21.40 +/- 0.33 0.000% * 1.3124% (0.73 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 39 18.52 +/- 0.77 0.001% * 0.5104% (0.28 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 39 21.86 +/- 0.75 0.000% * 1.3479% (0.75 0.02 0.02) = 0.000% HB2 SER 67 - HB VAL 39 20.63 +/- 0.65 0.000% * 0.7155% (0.40 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 20.02 +/- 0.66 0.000% * 0.2123% (0.12 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 20.59 +/- 0.34 0.000% * 0.2382% (0.13 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 35.47 +/- 3.03 0.000% * 0.2326% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 3.59, residual support = 43.7: O HA LYS+ 69 - HB3 LYS+ 69 2.40 +/- 0.19 94.279% * 97.2563% (0.44 3.59 43.75) = 99.982% kept HB2 SER 67 - HB3 LYS+ 69 4.86 +/- 0.79 5.603% * 0.2954% (0.24 0.02 36.65) = 0.018% HA LYS+ 66 - HB3 LYS+ 69 9.25 +/- 0.47 0.035% * 0.5566% (0.45 0.02 6.12) = 0.000% HA ASP- 75 - HB3 LYS+ 69 9.55 +/- 0.50 0.025% * 0.3406% (0.28 0.02 0.02) = 0.000% HA VAL 4 - HB3 LYS+ 69 8.46 +/- 0.39 0.052% * 0.0983% (0.08 0.02 0.02) = 0.000% HA ALA 65 - HB3 LYS+ 69 13.23 +/- 0.45 0.004% * 0.4496% (0.37 0.02 0.02) = 0.000% HA ASN 29 - HB3 LYS+ 69 15.07 +/- 0.49 0.002% * 0.5615% (0.46 0.02 0.02) = 0.000% HA ASP- 55 - HB3 LYS+ 69 19.96 +/- 0.59 0.000% * 0.2107% (0.17 0.02 0.02) = 0.000% HA SER 95 - HB3 LYS+ 69 36.06 +/- 2.96 0.000% * 0.2309% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 2.09, residual support = 22.7: HB2 SER 67 - QD LYS+ 69 2.97 +/- 0.70 68.688% * 40.0429% (0.22 3.37 36.65) = 62.063% kept HA LYS+ 69 - QD LYS+ 69 3.65 +/- 0.08 28.651% * 58.6540% (0.25 4.29 43.75) = 37.920% HA LYS+ 66 - QD LYS+ 69 5.45 +/- 0.20 2.406% * 0.2936% (0.27 0.02 6.12) = 0.016% HA ALA 65 - QD LYS+ 69 9.16 +/- 0.19 0.106% * 0.3097% (0.28 0.02 0.02) = 0.001% HA VAL 4 - QD LYS+ 69 9.50 +/- 0.24 0.085% * 0.1010% (0.09 0.02 0.02) = 0.000% HA ASN 29 - QD LYS+ 69 12.06 +/- 0.24 0.021% * 0.3097% (0.28 0.02 0.02) = 0.000% HA ASP- 75 - QD LYS+ 69 10.91 +/- 0.41 0.041% * 0.1346% (0.12 0.02 0.02) = 0.000% HA ASP- 55 - QD LYS+ 69 18.90 +/- 0.50 0.001% * 0.0729% (0.07 0.02 0.02) = 0.000% HA SER 95 - QD LYS+ 69 31.20 +/- 2.88 0.000% * 0.0816% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 11 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 63.9: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 99.972% * 97.0258% (0.75 4.00 63.89) = 100.000% kept T HB2 ASP- 63 - HB3 ASP- 70 8.02 +/- 1.63 0.024% * 0.4852% (0.75 0.02 0.02) = 0.000% T HB2 ASP- 30 - HB3 ASP- 70 11.65 +/- 0.58 0.001% * 0.4852% (0.75 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 70 12.30 +/- 1.21 0.001% * 0.4351% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 12.72 +/- 1.74 0.001% * 0.1498% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 16.84 +/- 1.00 0.000% * 0.2747% (0.43 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 17.45 +/- 1.27 0.000% * 0.1498% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 70 18.44 +/- 1.02 0.000% * 0.1498% (0.23 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 21.02 +/- 1.01 0.000% * 0.2943% (0.46 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 17.71 +/- 0.87 0.000% * 0.0749% (0.12 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 70 30.14 +/- 0.69 0.000% * 0.4756% (0.74 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2406 (4.39, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.753, support = 3.31, residual support = 63.9: O T HA ASP- 70 - HB2 ASP- 70 2.86 +/- 0.20 99.705% * 92.2157% (0.75 3.31 63.89) = 99.999% kept T HA ASP- 70 - HB2 ASP- 63 9.45 +/- 0.67 0.083% * 0.5568% (0.75 0.02 0.02) = 0.001% HA1 GLY 59 - HB2 ASP- 63 9.57 +/- 0.94 0.111% * 0.3159% (0.43 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 63 12.86 +/- 0.85 0.015% * 0.4052% (0.55 0.02 0.02) = 0.000% T HA ASP- 70 - HB2 ASP- 30 13.25 +/- 0.27 0.011% * 0.5568% (0.75 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 30 11.40 +/- 0.31 0.027% * 0.2094% (0.28 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 70 13.47 +/- 1.12 0.012% * 0.3159% (0.43 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 70 14.50 +/- 0.65 0.007% * 0.4052% (0.55 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 70 13.06 +/- 0.35 0.012% * 0.2094% (0.28 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 15.60 +/- 0.62 0.004% * 0.1552% (0.21 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 30 17.77 +/- 0.43 0.002% * 0.3159% (0.43 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 63 18.31 +/- 0.84 0.002% * 0.3385% (0.46 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 17.30 +/- 0.80 0.002% * 0.2094% (0.28 0.02 0.02) = 0.000% T HA LYS+ 58 - HB2 ASP- 30 19.63 +/- 0.33 0.001% * 0.4052% (0.55 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 70 19.97 +/- 0.70 0.001% * 0.3385% (0.46 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 17.84 +/- 0.62 0.002% * 0.1552% (0.21 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 23.41 +/- 0.31 0.000% * 0.3385% (0.46 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 20.61 +/- 0.99 0.001% * 0.0862% (0.12 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 23.84 +/- 0.95 0.000% * 0.1552% (0.21 0.02 0.02) = 0.000% T HA LYS+ 58 - HB3 PHE 16 23.85 +/- 0.82 0.000% * 0.1032% (0.14 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 21.88 +/- 1.01 0.001% * 0.0395% (0.05 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 24.74 +/- 0.87 0.000% * 0.0805% (0.11 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 63 49.29 +/-10.60 0.000% * 0.4841% (0.65 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 23.61 +/- 0.69 0.000% * 0.0533% (0.07 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 47.79 +/- 9.55 0.000% * 0.4841% (0.65 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 PHE 16 29.68 +/- 0.55 0.000% * 0.1418% (0.19 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 70 54.07 +/-10.41 0.000% * 0.4841% (0.65 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 40.12 +/- 8.08 0.000% * 0.1233% (0.17 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 58.23 +/-11.01 0.000% * 0.0977% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 56.95 +/- 9.66 0.000% * 0.0977% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 63.03 +/-10.84 0.000% * 0.0977% (0.13 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 49.52 +/- 8.08 0.000% * 0.0249% (0.03 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.755, support = 4.0, residual support = 63.9: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 99.706% * 93.4084% (0.75 4.00 63.89) = 99.999% kept QB ASN 29 - HB2 ASP- 30 4.93 +/- 0.37 0.231% * 0.1593% (0.26 0.02 36.60) = 0.000% T HB3 ASP- 70 - HB2 ASP- 63 8.02 +/- 1.63 0.024% * 0.4671% (0.75 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB2 ASP- 63 9.79 +/- 2.05 0.009% * 0.4630% (0.75 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB2 ASP- 30 8.68 +/- 0.49 0.007% * 0.4630% (0.75 0.02 13.25) = 0.000% QB ASN 29 - HB2 ASP- 63 7.49 +/- 0.68 0.019% * 0.1593% (0.26 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB2 ASP- 30 11.65 +/- 0.58 0.001% * 0.4671% (0.75 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 70 11.12 +/- 0.54 0.002% * 0.1593% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB2 ASP- 70 15.37 +/- 2.07 0.000% * 0.4630% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 15.71 +/- 0.40 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 63 27.91 +/- 6.01 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 26.09 +/- 5.85 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.01 +/- 0.52 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 32.76 +/- 8.18 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 24.11 +/- 4.85 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 23.17 +/- 5.19 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 21.75 +/- 6.11 0.000% * 0.1187% (0.19 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 19.65 +/- 0.54 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 32.87 +/- 6.12 0.000% * 0.4661% (0.75 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 20.46 +/- 4.63 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 24.89 +/- 7.06 0.000% * 0.0533% (0.09 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 17.97 +/- 0.87 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 31.35 +/- 6.69 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 PHE 16 22.99 +/- 1.12 0.000% * 0.1179% (0.19 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 29.66 +/- 4.82 0.000% * 0.1442% (0.23 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 37.39 +/- 7.85 0.000% * 0.2094% (0.34 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 23.65 +/- 0.49 0.000% * 0.0406% (0.07 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 30.14 +/- 0.69 0.000% * 0.1190% (0.19 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 49.37 +/- 9.47 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 48.18 +/- 8.50 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 53.72 +/- 9.28 0.000% * 0.1299% (0.21 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 41.34 +/- 6.85 0.000% * 0.0331% (0.05 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2408 (2.92, 4.39, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.734, support = 3.31, residual support = 63.9: O T HB2 ASP- 70 - HA ASP- 70 2.86 +/- 0.20 99.755% * 96.1681% (0.73 3.31 63.89) = 99.999% kept T HB2 ASP- 63 - HA ASP- 70 9.45 +/- 0.67 0.083% * 0.5807% (0.73 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA ASP- 70 10.13 +/- 1.21 0.093% * 0.4598% (0.58 0.02 0.02) = 0.000% T HE3 LYS+ 58 - HA ASP- 70 10.86 +/- 1.46 0.049% * 0.2698% (0.34 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA ASP- 70 13.25 +/- 0.27 0.011% * 0.5807% (0.73 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 16.34 +/- 0.63 0.003% * 0.1500% (0.19 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 18.56 +/- 0.73 0.001% * 0.2474% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 19.15 +/- 1.06 0.001% * 0.2698% (0.34 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 70 19.12 +/- 0.99 0.001% * 0.2698% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 70 20.15 +/- 0.73 0.001% * 0.2698% (0.34 0.02 0.02) = 0.000% T HB3 PHE 16 - HA ASP- 70 29.68 +/- 0.55 0.000% * 0.6003% (0.76 0.02 0.02) = 0.000% T HB3 TYR 107 - HA ASP- 70 47.44 +/- 9.19 0.000% * 0.1340% (0.17 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.31, residual support = 63.9: O T HB3 ASP- 70 - HA ASP- 70 2.76 +/- 0.25 99.985% * 97.8477% (0.76 3.31 63.89) = 100.000% kept QB ASN 29 - HA ASP- 70 13.13 +/- 0.27 0.010% * 0.2015% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 70 17.09 +/- 1.83 0.003% * 0.5856% (0.75 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 16.12 +/- 0.57 0.003% * 0.1643% (0.21 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 33.94 +/- 5.60 0.000% * 0.5895% (0.76 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 30.76 +/- 4.50 0.000% * 0.1823% (0.23 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 70 38.32 +/- 7.36 0.000% * 0.2649% (0.34 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 54.57 +/- 8.71 0.000% * 0.1643% (0.21 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.701, support = 0.0186, residual support = 0.0186: HB3 ASP- 63 - HA ASP- 70 9.37 +/- 0.41 92.669% * 38.9193% (0.75 0.02 0.02) = 93.029% kept HB3 ASP- 30 - HA ASP- 70 14.47 +/- 0.40 7.044% * 37.8952% (0.73 0.02 0.02) = 6.885% QB MET 96 - HA ASP- 70 30.29 +/- 3.61 0.137% * 13.3942% (0.26 0.02 0.02) = 0.047% QB ASP- 15 - HA ASP- 70 27.65 +/- 1.18 0.150% * 9.7913% (0.19 0.02 0.02) = 0.038% Distance limit 5.12 A violated in 20 structures by 4.26 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 5.81, residual support = 43.8: O HN LYS+ 69 - HB2 LYS+ 69 2.42 +/- 0.40 99.991% * 97.2963% (0.31 5.81 43.75) = 100.000% kept HN ASP- 15 - HB VAL 39 13.80 +/- 1.01 0.005% * 0.7886% (0.74 0.02 0.02) = 0.000% HN GLU- 89 - HB VAL 39 14.77 +/- 0.68 0.003% * 0.5526% (0.52 0.02 0.02) = 0.000% HN LYS+ 69 - HB VAL 39 20.28 +/- 0.42 0.000% * 0.8045% (0.76 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LYS+ 69 28.36 +/- 0.41 0.000% * 0.3281% (0.31 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 32.50 +/- 1.20 0.000% * 0.2299% (0.22 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.58, residual support = 49.8: HN ASP- 70 - HB3 LYS+ 69 3.95 +/- 0.28 99.966% * 98.6857% (0.35 5.58 49.79) = 100.000% kept HN ASP- 52 - HB3 LYS+ 69 15.35 +/- 0.65 0.033% * 0.4377% (0.43 0.02 0.02) = 0.000% HN ASP- 90 - HB3 LYS+ 69 31.08 +/- 0.98 0.000% * 0.4377% (0.43 0.02 0.02) = 0.000% HN ASP- 93 - HB3 LYS+ 69 33.95 +/- 1.76 0.000% * 0.1030% (0.10 0.02 0.02) = 0.000% HN THR 111 - HB3 LYS+ 69 56.96 +/- 9.01 0.000% * 0.3360% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 5.83, residual support = 43.8: O HN LYS+ 69 - HB3 LYS+ 69 3.29 +/- 0.43 99.999% * 98.9627% (0.30 5.83 43.75) = 100.000% kept HN ASP- 15 - HB3 LYS+ 69 28.86 +/- 0.47 0.000% * 0.4014% (0.35 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 27.87 +/- 0.54 0.000% * 0.2763% (0.24 0.02 0.02) = 0.000% HN SER 95 - HB3 LYS+ 69 34.71 +/- 2.47 0.000% * 0.2557% (0.22 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 32.98 +/- 1.20 0.000% * 0.1039% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.618, support = 5.78, residual support = 43.7: O HN LYS+ 69 - HA LYS+ 69 2.81 +/- 0.02 43.597% * 98.5517% (0.62 5.79 43.75) = 99.893% kept O HN SER 95 - HA SER 95 2.68 +/- 0.26 56.397% * 0.0818% (0.15 0.02 1.88) = 0.107% HN GLU- 89 - HA SER 95 13.29 +/- 1.26 0.005% * 0.0606% (0.11 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 17.54 +/- 1.43 0.001% * 0.0896% (0.16 0.02 0.02) = 0.000% HN ASP- 15 - HA SER 95 23.85 +/- 1.57 0.000% * 0.1891% (0.34 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 26.88 +/- 0.39 0.000% * 0.3864% (0.70 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 25.75 +/- 0.44 0.000% * 0.1831% (0.33 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 32.76 +/- 2.53 0.000% * 0.1672% (0.30 0.02 0.02) = 0.000% HN LYS+ 69 - HA SER 95 33.23 +/- 3.03 0.000% * 0.1666% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 30.81 +/- 1.21 0.000% * 0.1239% (0.23 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 5.91, residual support = 43.8: HN LYS+ 69 - QD LYS+ 69 2.70 +/- 0.45 100.000% * 99.4390% (0.30 5.91 43.75) = 100.000% kept HN ASP- 15 - QD LYS+ 69 26.81 +/- 0.32 0.000% * 0.3299% (0.29 0.02 0.02) = 0.000% HN GLU- 89 - QD LYS+ 69 29.50 +/- 1.14 0.000% * 0.2312% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 6.27, residual support = 49.8: HN ASP- 70 - QD LYS+ 69 1.81 +/- 0.06 100.000% * 97.7084% (0.13 6.27 49.79) = 100.000% kept HN ASP- 52 - QD LYS+ 69 14.66 +/- 0.54 0.000% * 0.6819% (0.29 0.02 0.02) = 0.000% HN ASP- 90 - QD LYS+ 69 27.81 +/- 0.92 0.000% * 0.4779% (0.20 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 69 29.76 +/- 1.67 0.000% * 0.3386% (0.14 0.02 0.02) = 0.000% HN THR 111 - QD LYS+ 69 50.56 +/- 8.98 0.000% * 0.6714% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 69 61.34 +/- 8.96 0.000% * 0.1218% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.35, residual support = 63.9: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.01 99.994% * 97.3248% (0.34 5.35 63.89) = 100.000% kept HN ASP- 52 - HA ASP- 70 14.53 +/- 0.65 0.006% * 0.7961% (0.75 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 30.13 +/- 1.09 0.000% * 0.5579% (0.52 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 32.23 +/- 2.08 0.000% * 0.3953% (0.37 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 56.98 +/-10.06 0.000% * 0.7838% (0.73 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 69.03 +/-10.16 0.000% * 0.1422% (0.13 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 7.07, residual support = 68.8: O HN LEU 71 - HA ASP- 70 3.50 +/- 0.04 99.951% * 96.4781% (0.23 7.07 68.77) = 100.000% kept HN ASP- 30 - HA ASP- 70 13.14 +/- 0.18 0.036% * 0.8838% (0.76 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 70 17.42 +/- 0.64 0.007% * 0.7382% (0.64 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 17.97 +/- 0.24 0.005% * 0.5718% (0.49 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 28.54 +/- 1.20 0.000% * 0.6418% (0.55 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 28.99 +/- 2.07 0.000% * 0.1196% (0.10 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 44.21 +/- 8.07 0.000% * 0.1364% (0.12 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 66.10 +/-10.23 0.000% * 0.4302% (0.37 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 7.69, residual support = 68.8: HN LEU 71 - HB3 ASP- 70 3.63 +/- 0.43 99.844% * 98.2893% (0.40 7.69 68.77) = 99.999% kept HN ASP- 30 - HB3 ASP- 70 11.44 +/- 0.62 0.110% * 0.4482% (0.70 0.02 0.02) = 0.001% HN ASP- 54 - HB3 ASP- 70 19.08 +/- 0.78 0.006% * 0.4759% (0.74 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 70 17.09 +/- 0.65 0.010% * 0.1996% (0.31 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 70 15.21 +/- 1.48 0.030% * 0.0657% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 70 28.50 +/- 1.28 0.001% * 0.2363% (0.37 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 70 43.47 +/- 8.57 0.000% * 0.1499% (0.23 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 70 65.40 +/-10.77 0.000% * 0.1350% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 5.96, residual support = 63.9: O HN ASP- 70 - HB3 ASP- 70 2.67 +/- 0.35 99.996% * 99.1392% (0.58 5.96 63.89) = 100.000% kept HN ASP- 52 - HB3 ASP- 70 16.14 +/- 0.84 0.003% * 0.0862% (0.15 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 70 20.08 +/- 0.83 0.001% * 0.2991% (0.52 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 30.20 +/- 1.25 0.000% * 0.2291% (0.40 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 70 38.61 +/- 6.70 0.000% * 0.2465% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 2.95, residual support = 51.0: HN SER 67 - HB3 ASP- 70 3.05 +/- 0.75 99.997% * 99.3281% (0.75 2.95 51.05) = 100.000% kept HN ALA 81 - HB3 ASP- 70 20.33 +/- 0.77 0.002% * 0.5671% (0.63 0.02 0.02) = 0.000% HN VAL 84 - HB3 ASP- 70 24.45 +/- 1.06 0.001% * 0.1048% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 7.74, residual support = 51.0: HN SER 67 - HB2 ASP- 70 2.72 +/- 0.44 99.541% * 98.5919% (0.69 7.74 51.05) = 99.999% kept HN SER 67 - HB2 ASP- 63 7.84 +/- 0.97 0.328% * 0.2548% (0.69 0.02 0.02) = 0.001% HN SER 67 - HB2 ASP- 30 9.09 +/- 0.33 0.101% * 0.2548% (0.69 0.02 0.02) = 0.000% HN ALA 81 - HB3 PHE 16 11.88 +/- 0.77 0.022% * 0.0616% (0.17 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 30 16.00 +/- 0.35 0.003% * 0.2588% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 63 16.34 +/- 0.54 0.003% * 0.2588% (0.70 0.02 0.02) = 0.000% HN ALA 81 - HB2 ASP- 70 20.17 +/- 0.71 0.001% * 0.2588% (0.70 0.02 0.02) = 0.000% HN SER 67 - HB3 PHE 16 29.50 +/- 0.62 0.000% * 0.0607% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.165, support = 4.8, residual support = 127.9: O HN LEU 71 - HA LEU 71 2.87 +/- 0.02 48.579% * 69.0474% (0.23 6.83 181.81) = 70.323% kept O HN LEU 35 - HA LEU 35 2.85 +/- 0.03 50.615% * 27.9638% (0.08 8.56 209.38) = 29.674% HN ASP- 30 - HA MET 26 5.82 +/- 0.16 0.702% * 0.1702% (0.20 0.02 0.02) = 0.003% HN LEU 71 - HA MET 26 9.39 +/- 0.20 0.040% * 0.1791% (0.21 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 35 10.47 +/- 0.14 0.021% * 0.2131% (0.25 0.02 0.02) = 0.000% HN ASP- 30 - HA LEU 71 11.14 +/- 0.32 0.014% * 0.1922% (0.22 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 10.91 +/- 0.26 0.016% * 0.0522% (0.06 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 71 15.45 +/- 0.63 0.002% * 0.2594% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 35 16.12 +/- 0.29 0.002% * 0.2243% (0.26 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 17.60 +/- 0.48 0.001% * 0.2877% (0.33 0.02 0.02) = 0.000% HN THR 2 - HA MET 26 13.75 +/- 0.27 0.004% * 0.0652% (0.08 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.10 +/- 0.35 0.002% * 0.0589% (0.07 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 17.49 +/- 0.71 0.001% * 0.0816% (0.09 0.02 0.02) = 0.000% HN ASP- 54 - HA MET 26 21.07 +/- 0.48 0.000% * 0.2298% (0.27 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 17.87 +/- 1.06 0.001% * 0.0736% (0.09 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 23.43 +/- 0.67 0.000% * 0.0816% (0.09 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 24.10 +/- 1.21 0.000% * 0.0736% (0.09 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 30.12 +/- 4.89 0.000% * 0.1544% (0.18 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 27.97 +/- 0.92 0.000% * 0.0652% (0.08 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 40.88 +/- 7.83 0.000% * 0.1392% (0.16 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 39.00 +/- 7.74 0.000% * 0.1233% (0.14 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 53.53 +/- 6.24 0.000% * 0.0397% (0.05 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 62.93 +/- 9.93 0.000% * 0.0358% (0.04 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 61.56 +/- 9.53 0.000% * 0.0317% (0.04 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 67.82 +/- 6.77 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 77.24 +/- 9.90 0.000% * 0.0524% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 75.91 +/- 9.29 0.000% * 0.0464% (0.05 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.43, residual support = 181.8: O HN LEU 71 - HB2 LEU 71 2.76 +/- 0.45 99.882% * 98.8354% (0.73 7.43 181.81) = 100.000% kept HN ASP- 30 - HB2 LEU 71 9.35 +/- 0.47 0.088% * 0.2529% (0.69 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 71 14.40 +/- 0.63 0.009% * 0.3413% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB2 LEU 71 12.63 +/- 0.35 0.017% * 0.0775% (0.21 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 71 16.92 +/- 0.60 0.003% * 0.0968% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 22.95 +/- 1.24 0.001% * 0.0968% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 71 39.26 +/- 7.16 0.000% * 0.1832% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 61.58 +/- 9.08 0.000% * 0.0471% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 75.96 +/- 9.09 0.000% * 0.0689% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 7.81, residual support = 181.8: O HN LEU 71 - HB3 LEU 71 3.29 +/- 0.51 99.716% * 98.8924% (0.73 7.81 181.81) = 99.999% kept HN ASP- 30 - HB3 LEU 71 9.51 +/- 0.43 0.224% * 0.2405% (0.69 0.02 0.02) = 0.001% HN ASP- 54 - HB3 LEU 71 14.49 +/- 0.64 0.017% * 0.3246% (0.94 0.02 0.02) = 0.000% HN LEU 35 - HB3 LEU 71 12.78 +/- 0.40 0.037% * 0.0737% (0.21 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 71 17.78 +/- 1.59 0.004% * 0.0921% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 71 22.49 +/- 1.20 0.001% * 0.0921% (0.27 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 71 39.10 +/- 7.41 0.000% * 0.1742% (0.50 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 61.44 +/- 9.37 0.000% * 0.0448% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 75.78 +/- 9.38 0.000% * 0.0655% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.857, support = 8.17, residual support = 66.7: HN GLY 72 - HB2 LEU 71 3.54 +/- 0.39 51.097% * 99.7068% (0.86 8.17 66.72) = 99.960% kept HN VAL 73 - HB2 LEU 71 3.63 +/- 0.67 48.858% * 0.0420% (0.15 0.02 4.48) = 0.040% HN LYS+ 33 - HB2 LEU 71 11.73 +/- 0.39 0.045% * 0.2512% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.275, support = 7.11, residual support = 66.7: O HN GLY 72 - HA LEU 71 3.45 +/- 0.02 86.491% * 98.4518% (0.27 7.11 66.72) = 99.986% kept HN VAL 73 - HA LEU 71 4.97 +/- 0.52 11.416% * 0.0476% (0.05 0.02 4.48) = 0.006% HN LYS+ 33 - HA LEU 35 6.72 +/- 0.07 1.600% * 0.3160% (0.31 0.02 11.36) = 0.006% HN LYS+ 33 - HA MET 26 9.06 +/- 0.24 0.268% * 0.2524% (0.25 0.02 0.02) = 0.001% HN GLY 72 - HA MET 26 11.08 +/- 0.19 0.080% * 0.2452% (0.24 0.02 0.02) = 0.000% HN LYS+ 33 - HA LEU 71 13.88 +/- 0.38 0.021% * 0.2850% (0.28 0.02 0.02) = 0.000% HN VAL 73 - HA MET 26 10.60 +/- 0.21 0.104% * 0.0422% (0.04 0.02 0.02) = 0.000% HN GLY 72 - HA LEU 35 16.76 +/- 0.40 0.007% * 0.3070% (0.30 0.02 0.02) = 0.000% HN VAL 73 - HA LEU 35 14.97 +/- 0.57 0.013% * 0.0528% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.227, support = 6.29, residual support = 154.1: O HN MET 26 - HA MET 26 2.68 +/- 0.07 99.052% * 97.8578% (0.23 6.29 154.10) = 99.999% kept HN LYS+ 66 - HA LEU 71 6.02 +/- 0.35 0.845% * 0.1049% (0.08 0.02 23.90) = 0.001% HN MET 26 - HA LEU 71 10.95 +/- 0.36 0.023% * 0.3515% (0.26 0.02 0.02) = 0.000% HN LYS+ 66 - HA MET 26 9.29 +/- 0.24 0.060% * 0.0929% (0.07 0.02 0.02) = 0.000% HN MET 26 - HA LEU 35 13.51 +/- 0.30 0.006% * 0.3899% (0.28 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 71 13.36 +/- 1.22 0.008% * 0.1580% (0.11 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 35 14.58 +/- 0.61 0.004% * 0.1752% (0.13 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 35 16.75 +/- 0.23 0.002% * 0.1164% (0.08 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 20.12 +/- 0.74 0.001% * 0.1399% (0.10 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 65.03 +/- 6.59 0.000% * 0.2272% (0.17 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 74.31 +/-10.31 0.000% * 0.2049% (0.15 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 73.05 +/- 9.23 0.000% * 0.1814% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 4.39, residual support = 23.9: HN LYS+ 66 - HG LEU 71 4.33 +/- 0.45 99.981% * 99.8018% (0.95 4.39 23.90) = 100.000% kept QE PHE 16 - HG LEU 71 20.77 +/- 1.47 0.011% * 0.1049% (0.22 0.02 0.02) = 0.000% HD22 ASN 12 - HG LEU 71 21.78 +/- 1.06 0.008% * 0.0933% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 8.13, residual support = 66.7: HN GLY 72 - HG LEU 71 4.66 +/- 0.20 66.538% * 99.7052% (0.89 8.13 66.72) = 99.978% kept HN VAL 73 - HG LEU 71 5.32 +/- 0.49 33.092% * 0.0422% (0.15 0.02 4.48) = 0.021% HN LYS+ 33 - HG LEU 71 11.13 +/- 0.37 0.370% * 0.2526% (0.91 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.755, support = 8.13, residual support = 181.8: HN LEU 71 - HG LEU 71 2.58 +/- 0.30 99.837% * 98.9354% (0.75 8.13 181.81) = 100.000% kept HN ASP- 30 - HG LEU 71 7.99 +/- 0.29 0.150% * 0.2312% (0.72 0.02 0.02) = 0.000% HN LEU 35 - HG LEU 71 12.71 +/- 0.46 0.009% * 0.0709% (0.22 0.02 0.02) = 0.000% HN ASP- 54 - HG LEU 71 16.72 +/- 0.68 0.002% * 0.3120% (0.97 0.02 0.02) = 0.000% HN THR 2 - HG LEU 71 16.60 +/- 0.78 0.002% * 0.0885% (0.27 0.02 0.02) = 0.000% HN PHE 91 - HG LEU 71 24.38 +/- 1.28 0.000% * 0.0885% (0.27 0.02 0.02) = 0.000% HN THR 106 - HG LEU 71 39.63 +/- 7.87 0.000% * 0.1675% (0.52 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 71 61.94 +/- 9.82 0.000% * 0.0431% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 76.26 +/- 9.70 0.000% * 0.0630% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.371, support = 0.75, residual support = 2.93: HN LEU 28 - HG LEU 71 4.13 +/- 0.31 99.939% * 83.1019% (0.37 0.75 2.93) = 99.998% kept HN ASP- 55 - HG LEU 71 17.54 +/- 0.78 0.019% * 3.1065% (0.52 0.02 0.02) = 0.001% HN GLN 56 - HG LEU 71 16.73 +/- 0.63 0.026% * 1.4723% (0.25 0.02 0.02) = 0.000% HN VAL 39 - HG LEU 71 18.28 +/- 0.53 0.014% * 2.6472% (0.44 0.02 0.02) = 0.000% HN MET 102 - HG LEU 71 32.96 +/- 5.67 0.001% * 5.8523% (0.98 0.02 0.02) = 0.000% HN SER 103 - HG LEU 71 34.58 +/- 6.09 0.001% * 3.8197% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 5.19, residual support = 44.2: HN LEU 68 - HG LEU 71 3.85 +/- 0.38 74.705% * 98.3842% (0.48 5.19 44.21) = 99.925% kept HN LYS+ 69 - HG LEU 71 4.62 +/- 0.22 25.163% * 0.2165% (0.27 0.02 11.00) = 0.074% HN GLU- 60 - HG LEU 71 11.37 +/- 0.55 0.128% * 0.4097% (0.52 0.02 0.02) = 0.001% HN ASN 12 - HG LEU 71 21.14 +/- 0.69 0.003% * 0.2403% (0.30 0.02 0.02) = 0.000% HN GLU- 89 - HG LEU 71 27.90 +/- 1.38 0.001% * 0.5951% (0.75 0.02 0.02) = 0.000% HN ASP- 15 - HG LEU 71 26.11 +/- 0.67 0.001% * 0.1541% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 4.04, residual support = 21.1: HA SER 67 - QD2 LEU 71 4.62 +/- 0.07 28.542% * 98.3337% (0.99 4.07 21.25) = 99.081% kept HA LEU 61 - QD2 LEU 71 4.21 +/- 0.31 50.071% * 0.4829% (0.99 0.02 0.02) = 0.854% HA SER 27 - QD2 LEU 71 4.89 +/- 0.33 21.218% * 0.0846% (0.17 0.02 0.02) = 0.063% HA ARG+ 47 - QD2 LEU 71 11.07 +/- 0.68 0.151% * 0.4457% (0.91 0.02 0.02) = 0.002% HA PRO 17 - QD2 LEU 71 18.71 +/- 0.69 0.006% * 0.2734% (0.56 0.02 0.02) = 0.000% HA MET 18 - QD2 LEU 71 18.06 +/- 0.75 0.008% * 0.1812% (0.37 0.02 0.02) = 0.000% HA ASP- 15 - QD2 LEU 71 21.02 +/- 1.46 0.003% * 0.1985% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 2.13, residual support = 8.08: HN ASP- 63 - QD2 LEU 71 3.83 +/- 0.27 99.849% * 97.4423% (0.98 2.13 8.08) = 99.999% kept QE PHE 91 - QD2 LEU 71 13.65 +/- 0.94 0.056% * 0.8849% (0.95 0.02 0.02) = 0.001% HN MET 46 - QD2 LEU 71 13.02 +/- 0.69 0.067% * 0.2549% (0.27 0.02 0.02) = 0.000% HE1 HIS 80 - QD2 LEU 71 16.03 +/- 0.63 0.019% * 0.5191% (0.56 0.02 0.02) = 0.000% QD PHE 16 - QD2 LEU 71 18.30 +/- 0.97 0.009% * 0.8988% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 3.44, residual support = 23.9: HN LYS+ 66 - QD2 LEU 71 3.04 +/- 0.38 99.991% * 99.7471% (0.95 3.44 23.90) = 100.000% kept QE PHE 16 - QD2 LEU 71 17.36 +/- 1.47 0.005% * 0.1339% (0.22 0.02 0.02) = 0.000% HD22 ASN 12 - QD2 LEU 71 17.32 +/- 0.95 0.004% * 0.1190% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.884, support = 8.26, residual support = 66.7: HN GLY 72 - QD2 LEU 71 4.98 +/- 0.42 63.103% * 99.7101% (0.88 8.26 66.72) = 99.968% kept HN VAL 73 - QD2 LEU 71 5.57 +/- 0.56 34.711% * 0.0415% (0.15 0.02 4.48) = 0.023% HN LYS+ 33 - QD2 LEU 71 9.07 +/- 0.71 2.186% * 0.2484% (0.91 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 8.13, residual support = 181.8: HN LEU 71 - QD2 LEU 71 3.62 +/- 0.56 95.553% * 99.2000% (0.93 8.13 181.81) = 99.994% kept HN ASP- 30 - QD2 LEU 71 6.68 +/- 0.57 4.296% * 0.1255% (0.48 0.02 0.02) = 0.006% HN ASP- 54 - QD2 LEU 71 14.16 +/- 0.57 0.037% * 0.2154% (0.82 0.02 0.02) = 0.000% HN GLU- 8 - QD2 LEU 71 12.27 +/- 0.58 0.096% * 0.0398% (0.15 0.02 0.02) = 0.000% HN THR 2 - QD2 LEU 71 15.65 +/- 0.90 0.016% * 0.1255% (0.48 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 71 32.45 +/- 6.84 0.001% * 0.1971% (0.75 0.02 0.02) = 0.000% HN LYS+ 119 - QD2 LEU 71 62.80 +/- 8.34 0.000% * 0.0968% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 2.13, residual support = 2.13: HN THR 62 - QD2 LEU 71 5.14 +/- 0.44 99.228% * 99.4107% (0.88 2.13 2.13) = 99.995% kept HN ARG+ 78 - QD2 LEU 71 11.65 +/- 0.50 0.772% * 0.5893% (0.56 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 5.11, residual support = 21.2: HA SER 67 - HG LEU 71 4.01 +/- 0.16 76.662% * 98.6773% (0.91 5.11 21.25) = 99.946% kept HA SER 27 - HG LEU 71 5.05 +/- 0.34 20.287% * 0.1427% (0.34 0.02 0.02) = 0.038% T HA LEU 61 - HG LEU 71 7.01 +/- 0.50 3.011% * 0.3863% (0.91 0.02 0.02) = 0.015% HA ARG+ 47 - HG LEU 71 14.76 +/- 0.71 0.032% * 0.3039% (0.72 0.02 0.02) = 0.000% HA MET 18 - HG LEU 71 21.10 +/- 0.56 0.004% * 0.2538% (0.60 0.02 0.02) = 0.000% HA PRO 17 - HG LEU 71 22.07 +/- 0.72 0.003% * 0.1427% (0.34 0.02 0.02) = 0.000% HA ASP- 15 - HG LEU 71 25.37 +/- 1.47 0.001% * 0.0932% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 5.69, residual support = 44.2: HA LEU 68 - HB2 LEU 71 2.40 +/- 0.71 99.545% * 96.2611% (0.54 5.69 44.21) = 99.999% kept HB3 SER 67 - HB2 LEU 71 7.06 +/- 0.70 0.240% * 0.4104% (0.66 0.02 21.25) = 0.001% HA1 GLY 64 - HB2 LEU 71 8.29 +/- 0.55 0.204% * 0.1661% (0.27 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 71 19.60 +/- 0.43 0.001% * 0.5515% (0.88 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 LEU 71 14.34 +/- 0.37 0.007% * 0.0809% (0.13 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 71 20.76 +/- 0.73 0.001% * 0.5766% (0.92 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 71 20.94 +/- 0.68 0.001% * 0.3382% (0.54 0.02 0.02) = 0.000% QB SER 95 - HB2 LEU 71 25.35 +/- 2.90 0.000% * 0.5766% (0.92 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 71 24.05 +/- 0.68 0.000% * 0.3143% (0.50 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 71 31.67 +/- 4.75 0.000% * 0.2678% (0.43 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 71 44.85 +/- 8.58 0.000% * 0.4566% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.81, residual support = 44.2: HA LEU 68 - HB3 LEU 71 3.20 +/- 0.64 99.319% * 96.5027% (0.92 3.81 44.21) = 99.996% kept HB3 SER 67 - HB3 LEU 71 7.64 +/- 0.55 0.651% * 0.5231% (0.95 0.02 21.25) = 0.004% HA LYS+ 33 - HB3 LEU 71 14.36 +/- 0.44 0.018% * 0.2552% (0.47 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 71 19.61 +/- 0.48 0.003% * 0.4840% (0.88 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 71 20.54 +/- 0.49 0.002% * 0.5060% (0.92 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 71 20.60 +/- 0.73 0.002% * 0.4548% (0.83 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 71 19.73 +/- 0.33 0.003% * 0.2155% (0.39 0.02 0.02) = 0.000% QB SER 95 - HB3 LEU 71 24.82 +/- 3.20 0.001% * 0.4548% (0.83 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 71 44.72 +/- 8.87 0.000% * 0.5231% (0.95 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 71 24.30 +/- 0.79 0.001% * 0.0809% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 6.87, residual support = 44.2: T HA LEU 68 - HG LEU 71 2.38 +/- 0.58 97.919% * 98.0281% (0.95 6.87 44.21) = 99.994% kept HB3 SER 67 - HG LEU 71 5.41 +/- 0.19 2.074% * 0.2950% (0.99 0.02 21.25) = 0.006% HA LYS+ 33 - HG LEU 71 13.83 +/- 0.37 0.005% * 0.1439% (0.48 0.02 0.02) = 0.000% T HA VAL 39 - HG LEU 71 20.26 +/- 0.64 0.000% * 0.2729% (0.91 0.02 0.02) = 0.000% HB3 SER 45 - HG LEU 71 21.23 +/- 0.68 0.000% * 0.2853% (0.95 0.02 0.02) = 0.000% HB THR 41 - HG LEU 71 21.21 +/- 0.62 0.000% * 0.2564% (0.86 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 71 19.87 +/- 0.49 0.001% * 0.1215% (0.41 0.02 0.02) = 0.000% QB SER 95 - HG LEU 71 25.83 +/- 3.09 0.000% * 0.2564% (0.86 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 71 45.26 +/- 9.35 0.000% * 0.2950% (0.99 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 71 25.67 +/- 0.78 0.000% * 0.0456% (0.15 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.951, support = 5.51, residual support = 44.2: HA LEU 68 - QD2 LEU 71 3.62 +/- 0.44 94.465% * 97.5535% (0.95 5.51 44.21) = 99.978% kept HB3 SER 67 - QD2 LEU 71 6.13 +/- 0.27 5.353% * 0.3659% (0.98 0.02 21.25) = 0.021% HA LYS+ 33 - QD2 LEU 71 11.16 +/- 0.72 0.127% * 0.1785% (0.48 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 71 16.51 +/- 0.64 0.012% * 0.3539% (0.95 0.02 0.02) = 0.000% HA VAL 39 - QD2 LEU 71 16.53 +/- 0.88 0.012% * 0.3386% (0.91 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 71 16.96 +/- 0.77 0.010% * 0.3181% (0.85 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 71 16.56 +/- 0.76 0.011% * 0.1508% (0.41 0.02 0.02) = 0.000% QB SER 95 - QD2 LEU 71 20.21 +/- 2.80 0.005% * 0.3181% (0.85 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 71 37.15 +/- 8.08 0.003% * 0.3659% (0.98 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 71 21.69 +/- 0.73 0.002% * 0.0566% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 14 chemical-shift based assignments, quality = 0.822, support = 2.25, residual support = 8.06: HB2 ASP- 63 - QD2 LEU 71 2.76 +/- 0.53 85.647% * 93.2589% (0.82 2.25 8.08) = 99.854% kept HB2 ASP- 70 - QD2 LEU 71 4.69 +/- 1.07 13.572% * 0.8291% (0.82 0.02 68.77) = 0.141% HB2 ASP- 30 - QD2 LEU 71 7.61 +/- 0.50 0.317% * 0.8291% (0.82 0.02 0.02) = 0.003% HE3 LYS+ 58 - QD2 LEU 71 9.76 +/- 1.22 0.080% * 0.6421% (0.64 0.02 0.02) = 0.001% HG2 MET 26 - QD2 LEU 71 8.11 +/- 0.68 0.214% * 0.2210% (0.22 0.02 0.02) = 0.001% HE2 LYS+ 33 - QD2 LEU 71 10.91 +/- 0.99 0.039% * 0.6421% (0.64 0.02 0.02) = 0.000% HD3 ARG+ 74 - QD2 LEU 71 11.53 +/- 0.96 0.035% * 0.5620% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD2 LEU 71 11.72 +/- 0.93 0.021% * 0.6421% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 33 - QD2 LEU 71 10.23 +/- 0.83 0.054% * 0.2475% (0.25 0.02 0.02) = 0.000% HB2 PHE 51 - QD2 LEU 71 12.41 +/- 0.60 0.016% * 0.4081% (0.41 0.02 0.02) = 0.000% HB2 ASP- 54 - QD2 LEU 71 16.27 +/- 0.65 0.003% * 0.2760% (0.27 0.02 0.02) = 0.000% HB3 PHE 16 - QD2 LEU 71 21.88 +/- 0.96 0.001% * 0.9163% (0.91 0.02 0.02) = 0.000% HB2 ASP- 55 - QD2 LEU 71 17.03 +/- 0.65 0.002% * 0.1532% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD2 LEU 71 35.32 +/- 7.69 0.000% * 0.3725% (0.37 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 2.23, residual support = 8.08: HB3 ASP- 63 - QD2 LEU 71 2.48 +/- 0.23 99.934% * 98.1438% (0.85 2.23 8.08) = 99.999% kept HB3 ASP- 30 - QD2 LEU 71 8.75 +/- 0.57 0.062% * 0.8132% (0.79 0.02 0.02) = 0.001% HB3 ASP- 54 - QD2 LEU 71 16.37 +/- 0.68 0.001% * 0.2532% (0.25 0.02 0.02) = 0.000% QB ASP- 15 - QD2 LEU 71 20.38 +/- 1.16 0.000% * 0.4553% (0.44 0.02 0.02) = 0.000% QB MET 96 - QD2 LEU 71 20.32 +/- 3.18 0.001% * 0.1779% (0.17 0.02 0.02) = 0.000% HB3 ASP- 90 - QD2 LEU 71 19.17 +/- 0.90 0.001% * 0.1567% (0.15 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD LYS+ 69 - QD2 LEU 71 5.64 +/- 0.48 46.152% * 5.4366% (0.44 0.02 11.00) = 38.807% QD LYS+ 66 - QD2 LEU 71 5.81 +/- 0.43 38.617% * 6.3799% (0.52 0.02 23.90) = 38.106% HB3 LYS+ 58 - QD2 LEU 71 7.94 +/- 0.78 7.338% * 9.3497% (0.76 0.02 0.02) = 10.612% QD LYS+ 58 - QD2 LEU 71 8.93 +/- 0.98 3.816% * 12.1262% (0.99 0.02 0.02) = 7.156% HB3 GLN 49 - QD2 LEU 71 9.61 +/- 0.57 2.282% * 6.8653% (0.56 0.02 0.02) = 2.423% QG2 THR 10 - QD2 LEU 71 12.03 +/- 0.54 0.568% * 9.5434% (0.78 0.02 0.02) = 0.838% HG3 LYS+ 34 - QD2 LEU 71 12.77 +/- 0.76 0.414% * 11.4709% (0.93 0.02 0.02) = 0.735% HB2 LEU 57 - QD2 LEU 71 12.60 +/- 0.44 0.404% * 11.4709% (0.93 0.02 0.02) = 0.717% HG2 ARG+ 47 - QD2 LEU 71 13.47 +/- 0.62 0.290% * 12.0993% (0.98 0.02 0.02) = 0.543% HB3 LEU 37 - QD2 LEU 71 15.62 +/- 0.74 0.119% * 3.3715% (0.27 0.02 0.02) = 0.062% QB ARG+ 115 - QD2 LEU 71 48.40 +/- 7.69 0.000% * 11.8861% (0.97 0.02 0.02) = 0.001% Peak unassigned. Peak 2451 (1.39, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.553, support = 0.743, residual support = 2.9: HG LEU 28 - QD2 LEU 71 3.49 +/- 1.31 66.650% * 86.2863% (0.56 0.75 2.93) = 99.120% kept QB ALA 65 - QD2 LEU 71 4.20 +/- 0.42 33.112% * 1.5253% (0.37 0.02 0.99) = 0.871% HB2 ARG+ 74 - QD2 LEU 71 11.02 +/- 0.33 0.079% * 3.5254% (0.85 0.02 0.02) = 0.005% QG2 THR 10 - QD2 LEU 71 12.03 +/- 0.54 0.043% * 3.9674% (0.96 0.02 0.02) = 0.003% HB3 LEU 7 - QD2 LEU 71 10.14 +/- 0.61 0.116% * 0.7118% (0.17 0.02 0.02) = 0.001% QG LYS+ 119 - QD2 LEU 71 57.97 +/- 7.67 0.000% * 3.9837% (0.97 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 3 structures by 0.08 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.561, support = 0.0127, residual support = 0.0127: HB3 LEU 31 - QD2 LEU 71 6.72 +/- 0.75 60.636% * 13.3285% (0.88 0.02 0.02) = 63.488% kept HG12 ILE 48 - QD2 LEU 71 7.95 +/- 0.67 22.418% * 13.7192% (0.91 0.02 0.02) = 24.160% HG13 ILE 79 - QD2 LEU 71 8.75 +/- 0.94 13.067% * 8.4141% (0.56 0.02 0.02) = 8.637% QG2 THR 10 - QD2 LEU 71 12.03 +/- 0.54 1.889% * 11.8498% (0.79 0.02 0.02) = 1.759% QG LYS+ 21 - QD2 LEU 71 13.09 +/- 0.52 1.166% * 14.5675% (0.97 0.02 0.02) = 1.335% HB3 LYS+ 21 - QD2 LEU 71 15.21 +/- 0.55 0.469% * 8.4141% (0.56 0.02 0.02) = 0.310% QG LYS+ 92 - QD2 LEU 71 18.70 +/- 2.43 0.174% * 14.0587% (0.93 0.02 0.02) = 0.192% QG LYS+ 99 - QD2 LEU 71 21.14 +/- 4.17 0.180% * 8.4141% (0.56 0.02 0.02) = 0.119% QB ALA 116 - QD2 LEU 71 47.15 +/- 6.96 0.001% * 7.2340% (0.48 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 19 structures by 1.22 A, eliminated. Peak unassigned. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.625, residual support = 2.93: QD1 LEU 28 - QD2 LEU 71 2.46 +/- 0.82 100.000% *100.0000% (0.97 0.63 2.93) = 100.000% kept Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 0.75, residual support = 2.93: HB3 LEU 28 - HG LEU 71 3.54 +/- 0.25 99.672% * 81.2477% (0.75 0.75 2.93) = 99.992% kept HG3 LYS+ 58 - HG LEU 71 11.20 +/- 0.99 0.120% * 2.4592% (0.86 0.02 0.02) = 0.004% HB3 LEU 35 - HG LEU 71 13.49 +/- 0.54 0.034% * 2.8287% (0.99 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 71 14.35 +/- 0.52 0.024% * 2.5298% (0.88 0.02 0.02) = 0.001% HB3 LEU 7 - HG LEU 71 11.40 +/- 0.59 0.095% * 0.6312% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 20 - HG LEU 71 14.99 +/- 0.61 0.018% * 2.1666% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG LEU 71 15.57 +/- 0.72 0.015% * 2.2701% (0.79 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG LEU 71 16.16 +/- 0.58 0.012% * 1.1655% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG LEU 71 16.77 +/- 0.57 0.009% * 0.7069% (0.25 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 71 42.89 +/- 9.01 0.000% * 1.1655% (0.41 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 71 73.37 +/- 8.59 0.000% * 2.8287% (0.99 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2455 (0.86, 4.13, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.515, support = 2.0, residual support = 4.59: QD1 LEU 50 - HA1 GLY 72 4.57 +/- 0.33 85.830% * 92.5367% (0.52 2.00 4.59) = 99.907% kept QD1 LEU 68 - HA1 GLY 72 8.24 +/- 0.28 2.772% * 1.0551% (0.59 0.02 6.00) = 0.037% HG LEU 71 - HA1 GLY 72 6.83 +/- 0.18 8.335% * 0.2960% (0.17 0.02 66.72) = 0.031% QD1 LEU 7 - HA1 GLY 72 8.64 +/- 0.57 2.192% * 0.6887% (0.38 0.02 0.02) = 0.019% QG2 ILE 79 - HA1 GLY 72 10.84 +/- 0.63 0.564% * 0.4376% (0.24 0.02 0.02) = 0.003% QD1 ILE 9 - HA1 GLY 72 14.13 +/- 1.40 0.130% * 0.8892% (0.50 0.02 0.02) = 0.001% QG2 ILE 9 - HA1 GLY 72 14.68 +/- 0.70 0.089% * 0.7730% (0.43 0.02 0.02) = 0.001% QG1 VAL 84 - HA1 GLY 72 17.78 +/- 0.98 0.028% * 0.8136% (0.45 0.02 0.02) = 0.000% T QD2 LEU 37 - HA1 GLY 72 19.02 +/- 0.54 0.018% * 1.0645% (0.59 0.02 0.02) = 0.000% QG2 VAL 39 - HA1 GLY 72 18.45 +/- 0.71 0.022% * 0.7312% (0.41 0.02 0.02) = 0.000% QG2 VAL 84 - HA1 GLY 72 18.64 +/- 1.05 0.022% * 0.4773% (0.27 0.02 0.02) = 0.000% QG1 VAL 114 - HA1 GLY 72 54.28 +/- 7.02 0.000% * 0.2370% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.588, support = 2.0, residual support = 4.59: QD1 LEU 50 - HA2 GLY 72 4.78 +/- 0.81 89.384% * 94.4971% (0.59 2.00 4.59) = 99.904% kept QD1 LEU 68 - HA2 GLY 72 8.15 +/- 0.40 5.354% * 0.8253% (0.52 0.02 6.00) = 0.052% QD1 LEU 7 - HA2 GLY 72 8.59 +/- 0.58 3.997% * 0.8253% (0.52 0.02 0.02) = 0.039% QG2 ILE 79 - HA2 GLY 72 11.09 +/- 0.36 0.772% * 0.2118% (0.13 0.02 0.02) = 0.002% QD1 ILE 9 - HA2 GLY 72 14.30 +/- 1.31 0.196% * 0.5771% (0.36 0.02 0.02) = 0.001% QG2 ILE 9 - HA2 GLY 72 14.99 +/- 0.42 0.127% * 0.4631% (0.29 0.02 0.02) = 0.001% QD2 LEU 37 - HA2 GLY 72 19.20 +/- 0.65 0.027% * 0.8783% (0.55 0.02 0.02) = 0.000% QG1 VAL 84 - HA2 GLY 72 18.37 +/- 0.97 0.035% * 0.5006% (0.31 0.02 0.02) = 0.000% QG2 VAL 39 - HA2 GLY 72 18.87 +/- 0.54 0.030% * 0.4265% (0.27 0.02 0.02) = 0.000% QG2 VAL 38 - HA2 GLY 72 17.46 +/- 0.42 0.050% * 0.1666% (0.10 0.02 0.02) = 0.000% QG2 VAL 84 - HA2 GLY 72 19.24 +/- 0.96 0.027% * 0.2372% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HA2 GLY 72 54.68 +/- 7.14 0.000% * 0.3911% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.23, residual support = 20.9: O HN GLY 72 - HA1 GLY 72 2.77 +/- 0.25 99.997% * 99.6123% (0.59 4.23 20.93) = 100.000% kept HN LYS+ 33 - HA1 GLY 72 16.32 +/- 0.61 0.003% * 0.3051% (0.38 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 72 23.81 +/- 1.01 0.000% * 0.0826% (0.10 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 4.23, residual support = 20.9: O HN GLY 72 - HA2 GLY 72 2.48 +/- 0.26 99.998% * 99.5198% (0.52 4.23 20.93) = 100.000% kept HN LYS+ 33 - HA2 GLY 72 16.54 +/- 0.37 0.001% * 0.2034% (0.22 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 24.18 +/- 0.93 0.000% * 0.2034% (0.22 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 24.42 +/- 1.44 0.000% * 0.0734% (0.08 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2460 (4.91, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (7.68, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.0674, support = 0.0114, residual support = 0.0114: HB3 SER 67 - HB VAL 73 7.46 +/- 0.41 73.909% * 3.4033% (0.12 0.02 0.02) = 56.834% kept HA1 GLY 64 - HB VAL 73 11.20 +/- 0.75 6.988% * 16.2318% (0.57 0.02 0.02) = 25.629% HA LEU 31 - HB VAL 73 9.51 +/- 0.47 18.483% * 3.8458% (0.13 0.02 0.02) = 16.061% HD2 PRO 17 - HB VAL 73 21.59 +/- 0.63 0.127% * 19.2610% (0.67 0.02 0.02) = 0.555% HA VAL 39 - HB VAL 73 19.06 +/- 0.49 0.273% * 7.2934% (0.25 0.02 0.02) = 0.450% HB THR 41 - HB VAL 73 21.08 +/- 0.88 0.153% * 8.7124% (0.30 0.02 0.02) = 0.300% QB SER 95 - HB VAL 73 27.10 +/- 2.81 0.043% * 8.7124% (0.30 0.02 0.02) = 0.084% QB SER 103 - HB VAL 73 32.06 +/- 4.19 0.019% * 18.7542% (0.65 0.02 0.02) = 0.079% HA1 GLY 108 - HB VAL 73 45.06 +/- 7.56 0.005% * 4.3265% (0.15 0.02 0.02) = 0.005% QB SER 113 - HB VAL 73 53.28 +/- 7.58 0.001% * 9.4591% (0.33 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.14, residual support = 35.3: T QE TYR 5 - HB VAL 73 2.87 +/- 0.75 100.000% *100.0000% (0.49 4.14 35.28) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.37, residual support = 35.3: T QD TYR 5 - HB VAL 73 2.68 +/- 0.48 99.943% * 99.6764% (0.46 3.37 35.28) = 100.000% kept QD PHE 51 - HB VAL 73 10.13 +/- 0.41 0.057% * 0.3236% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 3.62, residual support = 57.0: O HN VAL 73 - HB VAL 73 2.44 +/- 0.19 96.804% * 99.3642% (0.59 3.62 56.98) = 99.996% kept HN GLY 72 - HB VAL 73 4.35 +/- 0.19 3.188% * 0.1109% (0.12 0.02 17.17) = 0.004% HN LYS+ 33 - HB VAL 73 12.19 +/- 0.54 0.007% * 0.3840% (0.41 0.02 0.02) = 0.000% HN THR 42 - HB VAL 73 19.85 +/- 0.78 0.000% * 0.1410% (0.15 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.02, residual support = 0.02: HA GLU- 60 - QG1 VAL 73 7.96 +/- 0.46 100.000% *100.0000% (0.70 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.506, support = 3.89, residual support = 57.0: HN VAL 73 - QG1 VAL 73 2.46 +/- 0.46 91.809% * 98.9591% (0.51 3.90 56.98) = 99.971% kept HN GLY 72 - QG1 VAL 73 3.93 +/- 0.48 8.136% * 0.3144% (0.31 0.02 17.17) = 0.028% HN LYS+ 33 - QG1 VAL 73 9.34 +/- 0.44 0.055% * 0.7266% (0.72 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN VAL 38 - QG1 VAL 73 12.76 +/- 0.57 41.297% * 16.0814% (0.28 0.02 0.02) = 38.962% HN THR 14 - QG1 VAL 73 16.55 +/- 0.54 8.683% * 47.0401% (0.83 0.02 0.02) = 23.964% HN THR 41 - QG1 VAL 73 15.48 +/- 0.55 12.970% * 30.4982% (0.54 0.02 0.02) = 23.206% HE1 HIS 80 - QG1 VAL 73 12.99 +/- 0.41 37.050% * 6.3803% (0.11 0.02 0.02) = 13.868% Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.69, support = 0.0184, residual support = 0.0184: HN LEU 28 - QG1 VAL 73 6.03 +/- 0.35 90.905% * 12.8158% (0.75 0.02 0.02) = 92.099% kept HN GLN 56 - QG1 VAL 73 10.16 +/- 0.45 4.455% * 14.0071% (0.82 0.02 0.02) = 4.933% HN GLU- 3 - QG1 VAL 73 11.15 +/- 0.45 2.489% * 8.0904% (0.47 0.02 0.02) = 1.592% HN VAL 39 - QG1 VAL 73 13.40 +/- 0.54 0.806% * 11.9361% (0.70 0.02 0.02) = 0.761% HN ASP- 83 - QG1 VAL 73 15.14 +/- 0.46 0.379% * 11.4426% (0.67 0.02 0.02) = 0.343% HN THR 11 - QG1 VAL 73 13.43 +/- 0.44 0.791% * 2.8280% (0.17 0.02 0.02) = 0.177% HN ASN 88 - QG1 VAL 73 19.06 +/- 0.65 0.095% * 6.4067% (0.37 0.02 0.02) = 0.048% HN GLU- 101 - QG1 VAL 73 25.48 +/- 3.23 0.030% * 11.4426% (0.67 0.02 0.02) = 0.027% HN ASP- 105 - QG1 VAL 73 30.08 +/- 5.13 0.026% * 6.4067% (0.37 0.02 0.02) = 0.013% HN MET 102 - QG1 VAL 73 26.46 +/- 3.39 0.022% * 3.1815% (0.19 0.02 0.02) = 0.006% HN ASP- 112 - QG1 VAL 73 45.35 +/- 6.52 0.001% * 11.4426% (0.67 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 18 structures by 0.54 A, eliminated. Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.743, support = 0.0179, residual support = 0.0179: HN LEU 61 - QG1 VAL 73 6.86 +/- 0.43 87.545% * 24.3495% (0.83 0.02 0.02) = 89.689% kept HN LEU 57 - QG1 VAL 73 10.81 +/- 0.39 5.973% * 22.6781% (0.77 0.02 0.02) = 5.699% HN VAL 82 - QG1 VAL 73 11.59 +/- 0.45 3.832% * 19.6717% (0.67 0.02 0.02) = 3.171% HN GLU- 19 - QG1 VAL 73 13.04 +/- 0.60 1.992% * 9.2202% (0.31 0.02 0.02) = 0.773% HN MET 1 - QG1 VAL 73 15.98 +/- 0.93 0.659% * 24.0805% (0.82 0.02 0.02) = 0.668% Distance limit 5.50 A violated in 20 structures by 1.36 A, eliminated. Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 0.748, residual support = 8.53: T QB TYR 77 - QG2 VAL 73 3.09 +/- 0.41 73.269% * 93.0981% (0.67 0.75 8.55) = 99.754% kept T HA ARG+ 74 - QG2 VAL 73 3.93 +/- 0.53 25.898% * 0.5577% (0.15 0.02 3.42) = 0.211% HD2 ARG+ 74 - QG2 VAL 73 6.87 +/- 0.51 0.765% * 2.7621% (0.75 0.02 3.42) = 0.031% HB2 HIS 80 - QG2 VAL 73 9.91 +/- 0.57 0.068% * 3.5822% (0.97 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.02: HA GLU- 60 - QG2 VAL 73 9.92 +/- 0.60 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 5.05 A violated in 20 structures by 4.88 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.22, residual support = 35.3: QE TYR 5 - QG2 VAL 73 3.49 +/- 0.47 100.000% *100.0000% (0.44 5.22 35.28) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.87, residual support = 35.3: T QD TYR 5 - QG2 VAL 73 2.16 +/- 0.44 99.790% * 99.7801% (0.40 3.87 35.28) = 100.000% kept T QD PHE 51 - QG2 VAL 73 7.39 +/- 0.65 0.210% * 0.2199% (0.17 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 2.43, residual support = 8.51: QD TYR 77 - QG2 VAL 73 3.88 +/- 0.74 72.191% * 97.1619% (0.55 2.44 8.55) = 99.599% kept QD TYR 22 - QG2 VAL 73 4.91 +/- 0.42 27.393% * 1.0228% (0.71 0.02 0.02) = 0.398% HN GLY 59 - QG2 VAL 73 9.33 +/- 0.70 0.405% * 0.4347% (0.30 0.02 0.02) = 0.003% HD22 ASN 88 - QG2 VAL 73 17.57 +/- 0.73 0.010% * 1.3806% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.334, support = 4.26, residual support = 56.9: HN VAL 73 - QG2 VAL 73 3.68 +/- 0.17 91.155% * 97.7881% (0.33 4.26 56.98) = 99.912% kept HN GLY 72 - QG2 VAL 73 5.47 +/- 0.09 8.585% * 0.8700% (0.63 0.02 17.17) = 0.084% HN LYS+ 33 - QG2 VAL 73 9.88 +/- 0.44 0.261% * 1.3419% (0.98 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 2.95, residual support = 18.2: T HB3 LEU 68 - HB VAL 73 2.53 +/- 0.55 99.854% * 96.9565% (0.68 2.95 18.24) = 99.999% kept QG2 THR 2 - HB VAL 73 9.64 +/- 1.33 0.052% * 0.6334% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB VAL 73 10.60 +/- 0.38 0.037% * 0.5693% (0.59 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB VAL 73 11.93 +/- 0.36 0.018% * 0.6563% (0.68 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 11.32 +/- 0.22 0.024% * 0.2290% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB VAL 73 13.43 +/- 0.52 0.010% * 0.1825% (0.19 0.02 0.02) = 0.000% QG2 THR 14 - HB VAL 73 17.66 +/- 1.44 0.002% * 0.6433% (0.66 0.02 0.02) = 0.000% QG2 THR 11 - HB VAL 73 15.82 +/- 0.53 0.003% * 0.1299% (0.13 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 0.0104, residual support = 0.0104: T HG LEU 31 - QG2 VAL 73 4.73 +/- 0.73 43.008% * 21.2877% (0.85 0.02 0.02) = 51.837% kept T HG LEU 50 - QG2 VAL 73 4.62 +/- 0.99 43.516% * 16.8575% (0.67 0.02 0.88) = 41.535% T HG13 ILE 79 - QG2 VAL 73 5.89 +/- 0.89 10.114% * 4.8567% (0.19 0.02 0.02) = 2.781% HB3 LEU 61 - QG2 VAL 73 7.76 +/- 0.43 1.854% * 23.2150% (0.93 0.02 0.02) = 2.437% QG2 THR 10 - QG2 VAL 73 7.96 +/- 0.34 1.484% * 16.6876% (0.67 0.02 0.02) = 1.402% QG2 THR 85 - QG2 VAL 73 17.08 +/- 0.76 0.017% * 6.1194% (0.24 0.02 0.02) = 0.006% QG LYS+ 99 - QG2 VAL 73 21.76 +/- 2.86 0.008% * 4.8567% (0.19 0.02 0.02) = 0.002% QB ALA 116 - QG2 VAL 73 47.09 +/- 5.28 0.000% * 6.1194% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.08 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 199.7: O HD3 ARG+ 74 - HB2 ARG+ 74 2.91 +/- 0.59 99.868% * 98.2697% (0.92 6.00 199.73) = 100.000% kept HB2 ASP- 54 - HB2 ARG+ 74 10.62 +/- 0.96 0.096% * 0.3517% (0.98 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ARG+ 74 12.66 +/- 0.46 0.024% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ARG+ 74 16.12 +/- 0.52 0.006% * 0.2437% (0.68 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ARG+ 74 16.61 +/- 0.54 0.004% * 0.2437% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 ARG+ 74 21.56 +/- 0.50 0.001% * 0.3478% (0.97 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ARG+ 74 22.37 +/- 0.77 0.001% * 0.2009% (0.56 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 ARG+ 74 34.80 +/- 4.27 0.000% * 0.0987% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 3.15, residual support = 94.2: HB3 ASP- 75 - HA ARG+ 74 4.60 +/- 0.11 55.522% * 96.1957% (0.70 3.16 94.47) = 99.702% kept HB3 TYR 5 - HA ARG+ 74 4.87 +/- 0.52 41.906% * 0.3468% (0.40 0.02 25.81) = 0.271% HB3 ASP- 6 - HA ARG+ 74 8.07 +/- 0.57 2.014% * 0.6578% (0.75 0.02 0.02) = 0.025% HB3 ASP- 70 - HA ARG+ 74 10.41 +/- 0.48 0.430% * 0.1644% (0.19 0.02 0.02) = 0.001% T HB3 HIS 80 - HA ARG+ 74 15.15 +/- 0.38 0.043% * 0.5038% (0.58 0.02 0.02) = 0.000% QB ASN 29 - HA ARG+ 74 15.80 +/- 0.46 0.033% * 0.6462% (0.74 0.02 0.02) = 0.000% QG MET 18 - HA ARG+ 74 15.67 +/- 0.55 0.036% * 0.1017% (0.12 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ARG+ 74 18.55 +/- 1.29 0.014% * 0.1305% (0.15 0.02 0.02) = 0.000% QE LYS+ 99 - HA ARG+ 74 29.98 +/- 3.66 0.001% * 0.6534% (0.75 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ARG+ 74 31.98 +/- 1.96 0.001% * 0.4528% (0.52 0.02 0.02) = 0.000% QB MET 102 - HA ARG+ 74 32.74 +/- 4.10 0.001% * 0.1468% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 3.45, residual support = 3.42: T QG2 VAL 73 - HA ARG+ 74 3.93 +/- 0.53 95.103% * 97.3059% (0.74 3.45 3.42) = 99.971% kept QG2 VAL 4 - HA ARG+ 74 7.42 +/- 0.20 2.719% * 0.5549% (0.73 0.02 0.02) = 0.016% QD1 ILE 79 - HA ARG+ 74 8.71 +/- 0.71 1.225% * 0.5549% (0.73 0.02 0.02) = 0.007% QG1 VAL 4 - HA ARG+ 74 8.88 +/- 0.23 0.895% * 0.5308% (0.70 0.02 0.02) = 0.005% QD1 LEU 57 - HA ARG+ 74 14.59 +/- 0.66 0.044% * 0.5549% (0.73 0.02 0.02) = 0.000% QG1 VAL 82 - HA ARG+ 74 17.80 +/- 0.36 0.013% * 0.4987% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.0, residual support = 199.7: O HG2 ARG+ 74 - HB2 ARG+ 74 2.74 +/- 0.26 99.816% * 98.8864% (0.97 6.00 199.73) = 100.000% kept HB3 LEU 68 - HB2 ARG+ 74 8.56 +/- 0.64 0.130% * 0.0589% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ARG+ 74 11.35 +/- 0.30 0.022% * 0.1412% (0.42 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 ARG+ 74 11.32 +/- 0.60 0.025% * 0.0589% (0.17 0.02 0.02) = 0.000% HB3 LEU 57 - HB2 ARG+ 74 15.05 +/- 0.74 0.004% * 0.2809% (0.83 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 16.50 +/- 0.80 0.002% * 0.0519% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 22.54 +/- 0.86 0.000% * 0.0935% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 46.89 +/- 6.41 0.000% * 0.3245% (0.96 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 70.26 +/- 6.76 0.000% * 0.1038% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2484 (0.94, 1.40, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.86, support = 6.0, residual support = 199.7: O HG3 ARG+ 74 - HB2 ARG+ 74 2.83 +/- 0.14 99.375% * 99.1654% (0.86 6.00 199.73) = 99.999% kept QG1 VAL 73 - HB2 ARG+ 74 6.68 +/- 0.27 0.616% * 0.0848% (0.22 0.02 3.42) = 0.001% HG LEU 57 - HB2 ARG+ 74 14.76 +/- 0.72 0.005% * 0.3183% (0.83 0.02 0.02) = 0.000% QD1 LEU 37 - HB2 ARG+ 74 18.85 +/- 1.16 0.001% * 0.2618% (0.68 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 16.90 +/- 0.63 0.002% * 0.0848% (0.22 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 29.09 +/- 3.24 0.000% * 0.0848% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.0, residual support = 199.7: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.998% * 99.9443% (0.92 6.00 199.73) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 10.98 +/- 0.56 0.002% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2486 (0.93, 0.37, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 6.0, residual support = 199.7: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.47 +/- 0.30 99.266% * 98.4663% (0.60 6.00 199.73) = 99.998% kept QG1 VAL 73 - HB3 ARG+ 74 5.84 +/- 0.15 0.727% * 0.2426% (0.44 0.02 3.42) = 0.002% T HG LEU 57 - HB3 ARG+ 74 13.56 +/- 0.67 0.005% * 0.3064% (0.56 0.02 0.02) = 0.000% QG1 VAL 39 - HB3 ARG+ 74 16.72 +/- 0.52 0.001% * 0.2426% (0.44 0.02 0.02) = 0.000% QD1 LEU 37 - HB3 ARG+ 74 18.86 +/- 1.12 0.001% * 0.4995% (0.92 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 28.50 +/- 3.29 0.000% * 0.2426% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 6.0, residual support = 199.7: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.83 +/- 0.14 99.564% * 98.6999% (0.79 6.00 199.73) = 99.999% kept HB3 LEU 68 - HB3 ARG+ 74 8.02 +/- 0.66 0.236% * 0.1542% (0.37 0.02 0.02) = 0.000% QG2 THR 2 - HB3 ARG+ 74 9.15 +/- 1.33 0.135% * 0.1025% (0.25 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 11.47 +/- 0.37 0.023% * 0.1650% (0.40 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB3 ARG+ 74 11.52 +/- 0.60 0.023% * 0.1542% (0.37 0.02 0.02) = 0.000% HB3 LEU 57 - HB3 ARG+ 74 14.04 +/- 0.72 0.007% * 0.2326% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 13.46 +/- 0.44 0.009% * 0.0634% (0.15 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 18.43 +/- 1.62 0.002% * 0.1142% (0.28 0.02 0.02) = 0.000% QG2 THR 111 - HB3 ARG+ 74 46.75 +/- 6.62 0.000% * 0.3140% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 199.7: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 99.985% * 98.6391% (0.96 6.00 199.73) = 100.000% kept HG2 LYS+ 58 - HB3 ARG+ 74 8.21 +/- 0.80 0.012% * 0.1052% (0.31 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 11.47 +/- 0.37 0.001% * 0.3362% (0.98 0.02 0.02) = 0.000% QB ALA 65 - HB3 ARG+ 74 14.64 +/- 0.41 0.000% * 0.2846% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 13.67 +/- 0.51 0.000% * 0.1527% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB3 ARG+ 74 13.93 +/- 0.52 0.000% * 0.1401% (0.41 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 13.07 +/- 1.29 0.001% * 0.0597% (0.17 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 21.49 +/- 0.45 0.000% * 0.0759% (0.22 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 72.93 +/- 7.35 0.000% * 0.2066% (0.60 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.949, support = 6.42, residual support = 270.0: O QD1 LEU 57 - HG LEU 57 2.09 +/- 0.01 99.728% * 96.7989% (0.95 6.42 269.95) = 99.999% kept QG2 VAL 73 - HG3 ARG+ 74 6.06 +/- 0.53 0.198% * 0.2976% (0.94 0.02 3.42) = 0.001% QD1 ILE 79 - HG LEU 57 8.74 +/- 0.67 0.022% * 0.3016% (0.95 0.02 0.02) = 0.000% QG2 VAL 4 - HG3 ARG+ 74 9.00 +/- 0.83 0.019% * 0.3023% (0.95 0.02 0.02) = 0.000% QD1 ILE 79 - HG3 ARG+ 74 10.29 +/- 0.68 0.008% * 0.3023% (0.95 0.02 0.02) = 0.000% QG1 VAL 4 - HG3 ARG+ 74 10.74 +/- 0.76 0.006% * 0.3077% (0.97 0.02 0.02) = 0.000% QG2 VAL 73 - HG LEU 57 10.96 +/- 0.76 0.005% * 0.2970% (0.93 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 57 10.10 +/- 0.54 0.009% * 0.1866% (0.59 0.02 0.02) = 0.000% QD1 LEU 57 - HG3 ARG+ 74 14.61 +/- 0.83 0.001% * 0.3023% (0.95 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 57 12.56 +/- 0.62 0.002% * 0.0539% (0.17 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 14.23 +/- 0.30 0.001% * 0.0540% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 19.56 +/- 0.47 0.000% * 0.3016% (0.95 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 57 20.33 +/- 0.40 0.000% * 0.3070% (0.97 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.90 +/- 0.49 0.000% * 0.1871% (0.59 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 6.0, residual support = 199.7: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.47 +/- 0.30 99.995% * 99.6685% (0.97 6.00 199.73) = 100.000% kept T HB3 ARG+ 74 - HG LEU 57 13.56 +/- 0.67 0.005% * 0.3315% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 7.21, residual support = 270.0: O T QD2 LEU 57 - HG LEU 57 2.10 +/- 0.01 99.998% * 99.7227% (0.97 7.21 269.95) = 100.000% kept T QD2 LEU 57 - HG3 ARG+ 74 12.57 +/- 0.72 0.002% * 0.2773% (0.97 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 5.31, residual support = 199.7: O T HB2 ARG+ 74 - HD2 ARG+ 74 2.96 +/- 0.78 99.765% * 98.4660% (0.41 5.31 199.73) = 100.000% kept HG2 LYS+ 58 - HD2 ARG+ 74 11.08 +/- 0.96 0.138% * 0.1185% (0.13 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 13.55 +/- 0.61 0.020% * 0.3790% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD2 ARG+ 74 14.59 +/- 0.89 0.026% * 0.1722% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 66 - HD2 ARG+ 74 14.84 +/- 0.99 0.025% * 0.1579% (0.18 0.02 0.02) = 0.000% QB ALA 65 - HD2 ARG+ 74 16.16 +/- 0.71 0.012% * 0.3208% (0.36 0.02 0.02) = 0.000% HG LEU 28 - HD2 ARG+ 74 15.71 +/- 1.33 0.013% * 0.0673% (0.08 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 23.81 +/- 0.64 0.001% * 0.0855% (0.10 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 74.97 +/- 7.21 0.000% * 0.2329% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.951, support = 6.0, residual support = 199.7: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 93.843% * 97.4827% (0.95 6.00 199.73) = 99.981% kept O T HB3 LEU 57 - HG LEU 57 2.84 +/- 0.26 6.142% * 0.2763% (0.81 0.02 269.95) = 0.019% HB3 LEU 68 - HG3 ARG+ 74 8.65 +/- 0.86 0.008% * 0.0581% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 10.28 +/- 0.60 0.003% * 0.1389% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 11.79 +/- 1.13 0.001% * 0.0579% (0.17 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 13.26 +/- 0.32 0.001% * 0.1392% (0.41 0.02 0.02) = 0.000% T HG13 ILE 48 - HG LEU 57 11.59 +/- 0.57 0.001% * 0.0510% (0.15 0.02 0.02) = 0.000% T HG2 ARG+ 74 - HG LEU 57 15.98 +/- 0.90 0.000% * 0.3242% (0.95 0.02 0.02) = 0.000% T HB3 LEU 57 - HG3 ARG+ 74 15.98 +/- 0.89 0.000% * 0.2769% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 13.66 +/- 0.57 0.000% * 0.0581% (0.17 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 15.37 +/- 0.79 0.000% * 0.0579% (0.17 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 18.44 +/- 0.59 0.000% * 0.0920% (0.27 0.02 0.02) = 0.000% T HG13 ILE 48 - HG3 ARG+ 74 17.32 +/- 0.92 0.000% * 0.0511% (0.15 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 23.43 +/- 0.93 0.000% * 0.0922% (0.27 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 42.08 +/- 7.82 0.000% * 0.3192% (0.93 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 48.12 +/- 6.90 0.000% * 0.3199% (0.94 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 64.46 +/- 8.23 0.000% * 0.1021% (0.30 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 71.56 +/- 7.24 0.000% * 0.1023% (0.30 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2494 (0.93, 1.16, 26.66 ppm): 12 chemical-shift based assignments, quality = 0.589, support = 6.0, residual support = 199.7: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 99.932% * 98.1510% (0.59 6.00 199.73) = 100.000% kept QG1 VAL 73 - HG2 ARG+ 74 7.04 +/- 0.56 0.027% * 0.2418% (0.44 0.02 3.42) = 0.000% QG1 VAL 73 - HG13 ILE 48 7.55 +/- 0.63 0.019% * 0.0417% (0.08 0.02 0.02) = 0.000% QG1 VAL 39 - HG13 ILE 48 7.42 +/- 0.39 0.018% * 0.0417% (0.08 0.02 0.02) = 0.000% QD1 LEU 37 - HG13 ILE 48 11.00 +/- 0.60 0.002% * 0.0859% (0.15 0.02 0.02) = 0.000% T HG LEU 57 - HG13 ILE 48 11.59 +/- 0.57 0.001% * 0.0527% (0.09 0.02 0.02) = 0.000% T HG LEU 57 - HG2 ARG+ 74 15.98 +/- 0.90 0.000% * 0.3054% (0.55 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 19.51 +/- 1.33 0.000% * 0.4979% (0.90 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 18.14 +/- 0.53 0.000% * 0.2418% (0.44 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 16.55 +/- 3.61 0.000% * 0.0417% (0.08 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HG13 ILE 48 17.32 +/- 0.92 0.000% * 0.0564% (0.10 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 30.18 +/- 3.33 0.000% * 0.2418% (0.44 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.0, residual support = 199.7: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.83 +/- 0.14 98.360% * 99.7490% (0.67 6.00 199.73) = 99.999% kept QD2 LEU 31 - HG13 ILE 48 6.40 +/- 0.85 1.612% * 0.0285% (0.06 0.02 0.02) = 0.000% QD2 LEU 31 - HG2 ARG+ 74 11.70 +/- 0.95 0.024% * 0.1651% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 74 - HG13 ILE 48 15.62 +/- 0.78 0.004% * 0.0574% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.02, residual support = 0.02: HA GLU- 60 - HA ARG+ 74 15.33 +/- 0.59 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.83 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.54, residual support = 25.8: T QE TYR 5 - HA ARG+ 74 2.84 +/- 0.28 100.000% *100.0000% (0.73 5.54 25.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 5.15, residual support = 25.8: T QD TYR 5 - HA ARG+ 74 3.60 +/- 0.30 99.885% * 99.8349% (0.31 5.15 25.81) = 100.000% kept T QD PHE 51 - HA ARG+ 74 11.43 +/- 0.49 0.115% * 0.1651% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.488, support = 7.04, residual support = 94.5: O HN ASP- 75 - HA ARG+ 74 2.82 +/- 0.13 98.557% * 99.3780% (0.49 7.04 94.47) = 99.997% kept HN TYR 77 - HA ARG+ 74 5.74 +/- 0.20 1.426% * 0.1958% (0.34 0.02 38.45) = 0.003% HE21 GLN 56 - HA ARG+ 74 14.20 +/- 1.09 0.007% * 0.3497% (0.60 0.02 0.02) = 0.000% HN LYS+ 21 - HA ARG+ 74 13.14 +/- 0.36 0.010% * 0.0765% (0.13 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB2 ARG+ 74 15.56 +/- 0.62 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.06 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.983, support = 7.9, residual support = 94.5: HN ASP- 75 - HB2 ARG+ 74 2.15 +/- 0.20 98.465% * 99.4498% (0.98 7.90 94.47) = 99.996% kept HN TYR 77 - HB2 ARG+ 74 4.40 +/- 0.27 1.529% * 0.2278% (0.89 0.02 38.45) = 0.004% HE21 GLN 56 - HB2 ARG+ 74 11.83 +/- 1.11 0.006% * 0.2518% (0.98 0.02 0.02) = 0.000% HD21 ASN 88 - HB2 ARG+ 74 24.94 +/- 1.21 0.000% * 0.0706% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 5.03, residual support = 38.5: T QE TYR 77 - HB2 ARG+ 74 2.83 +/- 0.42 100.000% *100.0000% (0.56 5.03 38.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB3 ARG+ 74 14.27 +/- 0.65 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.77 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 5.93, residual support = 38.5: T QE TYR 77 - HB3 ARG+ 74 2.45 +/- 0.36 100.000% *100.0000% (0.79 5.93 38.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.54, residual support = 38.5: QD TYR 77 - HB3 ARG+ 74 3.06 +/- 0.33 99.900% * 97.9134% (0.72 2.54 38.45) = 99.999% kept QD TYR 22 - HB3 ARG+ 74 10.93 +/- 0.33 0.057% * 0.9225% (0.86 0.02 0.02) = 0.001% HN GLY 59 - HB3 ARG+ 74 11.64 +/- 0.66 0.043% * 0.2105% (0.20 0.02 0.02) = 0.000% HD22 ASN 88 - HB3 ARG+ 74 24.75 +/- 0.85 0.000% * 0.9537% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 7.16, residual support = 94.4: HN ASP- 75 - HB3 ARG+ 74 3.61 +/- 0.15 89.527% * 99.4709% (0.86 7.16 94.47) = 99.974% kept HN TYR 77 - HB3 ARG+ 74 5.25 +/- 0.26 10.353% * 0.2200% (0.68 0.02 38.45) = 0.026% HE21 GLN 56 - HB3 ARG+ 74 11.46 +/- 1.07 0.120% * 0.3091% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 3.04, residual support = 38.5: QE TYR 77 - HG2 ARG+ 74 4.38 +/- 0.68 99.800% * 99.8868% (0.78 3.04 38.45) = 100.000% kept QE TYR 77 - HG13 ILE 48 13.08 +/- 0.80 0.200% * 0.1132% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 7.16, residual support = 94.5: HN ASP- 75 - HG2 ARG+ 74 3.12 +/- 0.49 98.745% * 99.0948% (0.94 7.16 94.47) = 99.996% kept HN TYR 77 - HG2 ARG+ 74 6.75 +/- 0.29 1.188% * 0.2862% (0.97 0.02 38.45) = 0.003% HE21 GLN 56 - HG2 ARG+ 74 13.53 +/- 1.35 0.024% * 0.2488% (0.84 0.02 0.02) = 0.000% HN TYR 77 - HG13 ILE 48 14.76 +/- 0.89 0.013% * 0.0494% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HG13 ILE 48 13.94 +/- 0.96 0.017% * 0.0241% (0.08 0.02 0.02) = 0.000% HN ASP- 75 - HG13 ILE 48 17.19 +/- 0.79 0.005% * 0.0477% (0.16 0.02 0.02) = 0.000% HE21 GLN 56 - HG13 ILE 48 19.41 +/- 0.96 0.002% * 0.0429% (0.15 0.02 0.02) = 0.000% HD21 ASN 88 - HG2 ARG+ 74 26.74 +/- 1.22 0.000% * 0.1396% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 23.45 +/- 0.79 0.001% * 0.0568% (0.19 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 18.07 +/- 0.86 0.004% * 0.0098% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2510 (4.38, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 9.21, residual support = 164.4: HA LYS+ 58 - HG LEU 57 4.79 +/- 0.31 83.217% * 98.3554% (0.96 9.21 164.45) = 99.987% kept HA GLN 56 - HG LEU 57 6.60 +/- 0.07 12.433% * 0.0332% (0.15 0.02 78.48) = 0.005% HA ASP- 70 - HG3 ARG+ 74 9.00 +/- 0.93 2.254% * 0.1309% (0.59 0.02 0.02) = 0.004% HA VAL 4 - HG3 ARG+ 74 10.72 +/- 0.85 0.847% * 0.1936% (0.87 0.02 0.02) = 0.002% HA LYS+ 58 - HG3 ARG+ 74 11.87 +/- 0.91 0.405% * 0.2140% (0.96 0.02 0.02) = 0.001% HB2 SER 67 - HG3 ARG+ 74 11.28 +/- 0.93 0.577% * 0.1051% (0.47 0.02 0.02) = 0.001% HA ASP- 70 - HG LEU 57 16.15 +/- 0.60 0.059% * 0.1307% (0.59 0.02 0.02) = 0.000% HA GLN 56 - HG3 ARG+ 74 14.47 +/- 0.93 0.124% * 0.0333% (0.15 0.02 0.02) = 0.000% HB2 SER 67 - HG LEU 57 18.87 +/- 0.59 0.024% * 0.1049% (0.47 0.02 0.02) = 0.000% HA VAL 4 - HG LEU 57 21.61 +/- 0.49 0.010% * 0.1932% (0.87 0.02 0.02) = 0.000% HA ALA 65 - HG3 ARG+ 74 18.49 +/- 0.84 0.027% * 0.0538% (0.24 0.02 0.02) = 0.000% HA ALA 65 - HG LEU 57 18.95 +/- 0.40 0.022% * 0.0537% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - HG LEU 57 47.50 +/- 8.64 0.000% * 0.1989% (0.89 0.02 0.02) = 0.000% HA ARG+ 110 - HG3 ARG+ 74 54.73 +/- 7.49 0.000% * 0.1993% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.33, support = 0.983, residual support = 3.23: HA GLU- 60 - HG LEU 57 5.38 +/- 0.11 99.847% * 98.0024% (0.33 0.98 3.23) = 99.997% kept HA GLU- 60 - HG3 ARG+ 74 16.04 +/- 0.96 0.153% * 1.9976% (0.33 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 8.62, residual support = 105.4: HN GLY 59 - HG LEU 57 2.57 +/- 0.41 99.955% * 99.5716% (0.78 8.62 105.45) = 100.000% kept HE22 GLN 56 - HG LEU 57 11.15 +/- 0.89 0.024% * 0.0984% (0.33 0.02 78.48) = 0.000% HN GLY 59 - HG3 ARG+ 74 13.42 +/- 1.01 0.010% * 0.2314% (0.78 0.02 0.02) = 0.000% HE22 GLN 56 - HG3 ARG+ 74 12.41 +/- 1.01 0.010% * 0.0986% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.936, support = 7.16, residual support = 94.5: HN ASP- 75 - HG3 ARG+ 74 3.67 +/- 0.80 96.604% * 98.2772% (0.94 7.16 94.47) = 99.990% kept HN TYR 77 - HG3 ARG+ 74 6.96 +/- 0.34 2.894% * 0.2838% (0.97 0.02 38.45) = 0.009% HE21 GLN 56 - HG LEU 57 10.59 +/- 0.65 0.287% * 0.2462% (0.84 0.02 78.48) = 0.001% HE21 GLN 56 - HG3 ARG+ 74 12.93 +/- 1.11 0.109% * 0.2467% (0.84 0.02 0.02) = 0.000% HN TYR 77 - HG LEU 57 14.09 +/- 0.60 0.045% * 0.2832% (0.97 0.02 0.02) = 0.000% HN ASP- 75 - HG LEU 57 16.55 +/- 0.65 0.017% * 0.2739% (0.93 0.02 0.02) = 0.000% HD21 ASN 88 - HG LEU 57 15.22 +/- 1.51 0.032% * 0.1381% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG LEU 57 18.93 +/- 1.12 0.008% * 0.0562% (0.19 0.02 0.02) = 0.000% HD21 ASN 88 - HG3 ARG+ 74 26.63 +/- 1.29 0.001% * 0.1384% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG3 ARG+ 74 23.59 +/- 0.79 0.002% * 0.0563% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 15.76 +/- 0.56 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.26 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.76, residual support = 25.8: QE TYR 5 - HD2 ARG+ 74 4.87 +/- 0.53 100.000% *100.0000% (0.37 2.76 25.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 6.56, residual support = 94.5: HN ASP- 75 - HD2 ARG+ 74 3.36 +/- 0.92 98.339% * 99.3383% (0.43 6.56 94.47) = 99.995% kept HN TYR 77 - HD2 ARG+ 74 7.00 +/- 0.90 1.586% * 0.2740% (0.39 0.02 38.45) = 0.004% HE21 GLN 56 - HD2 ARG+ 74 13.11 +/- 1.14 0.075% * 0.3028% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD2 ARG+ 74 27.46 +/- 1.24 0.001% * 0.0849% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 7.16, residual support = 94.5: HN ASP- 75 - HD3 ARG+ 74 3.19 +/- 0.95 98.234% * 99.3933% (0.43 7.16 94.47) = 99.995% kept HN TYR 77 - HD3 ARG+ 74 6.86 +/- 0.88 1.642% * 0.2512% (0.39 0.02 38.45) = 0.004% HE21 GLN 56 - HD3 ARG+ 74 13.24 +/- 1.53 0.124% * 0.2776% (0.43 0.02 0.02) = 0.000% HD21 ASN 88 - HD3 ARG+ 74 27.22 +/- 1.51 0.001% * 0.0779% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 8.48, residual support = 269.9: HN LEU 57 - HG LEU 57 4.47 +/- 0.05 94.130% * 98.5334% (0.92 8.49 269.95) = 99.989% kept HN LEU 61 - HG LEU 57 7.23 +/- 0.23 5.385% * 0.1686% (0.67 0.02 0.02) = 0.010% HN VAL 82 - HG LEU 57 12.35 +/- 0.65 0.227% * 0.0921% (0.36 0.02 0.02) = 0.000% HN LEU 57 - HG3 ARG+ 74 14.92 +/- 0.87 0.074% * 0.2328% (0.92 0.02 0.02) = 0.000% HN MET 1 - HG3 ARG+ 74 15.59 +/- 2.05 0.085% * 0.1592% (0.63 0.02 0.02) = 0.000% HN LEU 61 - HG3 ARG+ 74 15.46 +/- 0.90 0.059% * 0.1690% (0.67 0.02 0.02) = 0.000% HN GLU- 19 - HG3 ARG+ 74 18.62 +/- 0.40 0.018% * 0.1970% (0.78 0.02 0.02) = 0.000% HN GLU- 19 - HG LEU 57 20.30 +/- 0.65 0.011% * 0.1966% (0.78 0.02 0.02) = 0.000% HN VAL 82 - HG3 ARG+ 74 21.05 +/- 0.54 0.009% * 0.0924% (0.36 0.02 0.02) = 0.000% HN MET 1 - HG LEU 57 29.69 +/- 1.39 0.001% * 0.1588% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 10.0, residual support = 164.5: HN LYS+ 58 - HG LEU 57 3.47 +/- 0.29 99.865% * 99.3433% (0.70 10.00 164.45) = 100.000% kept HN LYS+ 58 - HG3 ARG+ 74 12.07 +/- 0.88 0.073% * 0.1991% (0.70 0.02 0.02) = 0.000% HN THR 10 - HG LEU 57 12.51 +/- 0.64 0.053% * 0.2285% (0.81 0.02 0.02) = 0.000% HN THR 10 - HG3 ARG+ 74 16.80 +/- 0.36 0.009% * 0.2291% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.61, residual support = 35.3: O T HA ASP- 75 - HB2 ASP- 75 2.62 +/- 0.26 99.939% * 96.4642% (0.77 2.61 35.25) = 100.000% kept HA LYS+ 69 - HB2 ASP- 75 9.72 +/- 0.57 0.056% * 0.4876% (0.51 0.02 0.02) = 0.000% HA ASP- 55 - HB2 ASP- 75 15.68 +/- 0.28 0.003% * 0.7388% (0.77 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 75 18.55 +/- 0.49 0.001% * 0.4267% (0.44 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 19.73 +/- 0.52 0.001% * 0.3669% (0.38 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 18.14 +/- 0.52 0.001% * 0.1492% (0.15 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 22.13 +/- 0.56 0.000% * 0.4876% (0.51 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 21.64 +/- 0.49 0.000% * 0.1320% (0.14 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 37.01 +/- 2.38 0.000% * 0.7471% (0.78 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.55, residual support = 35.3: O T HA ASP- 75 - HB3 ASP- 75 2.52 +/- 0.14 99.907% * 96.1554% (0.77 2.55 35.25) = 99.999% kept HA LYS+ 69 - HB3 ASP- 75 8.42 +/- 0.47 0.079% * 0.6665% (0.68 0.02 0.02) = 0.001% HB2 SER 67 - HB3 ASP- 75 11.92 +/- 0.74 0.010% * 0.1186% (0.12 0.02 0.02) = 0.000% T HA ASP- 55 - HB3 ASP- 75 16.23 +/- 0.38 0.002% * 0.6418% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 75 17.27 +/- 0.50 0.001% * 0.6153% (0.63 0.02 0.02) = 0.000% T HA ASN 29 - HB3 ASP- 75 18.94 +/- 0.63 0.001% * 0.5580% (0.57 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 20.48 +/- 0.53 0.000% * 0.2621% (0.27 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 22.32 +/- 0.47 0.000% * 0.3159% (0.32 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 36.91 +/- 2.41 0.000% * 0.6665% (0.68 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 2.55, residual support = 35.2: O T HB3 ASP- 75 - HA ASP- 75 2.52 +/- 0.14 82.204% * 95.6125% (0.90 2.55 35.25) = 99.847% kept HB3 TYR 5 - HA ASP- 75 3.70 +/- 0.38 9.982% * 0.7674% (0.93 0.02 62.48) = 0.097% HB3 ASP- 6 - HA ASP- 75 3.86 +/- 0.58 7.805% * 0.5573% (0.67 0.02 19.52) = 0.055% QG MET 18 - HA ASP- 75 12.78 +/- 0.47 0.005% * 0.4268% (0.52 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 14.38 +/- 0.30 0.002% * 0.8095% (0.98 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 75 16.87 +/- 0.38 0.001% * 0.4921% (0.59 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 29.07 +/- 3.46 0.000% * 0.5248% (0.63 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 31.60 +/- 1.63 0.000% * 0.8095% (0.98 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 2.61, residual support = 35.3: O T HB2 ASP- 75 - HA ASP- 75 2.62 +/- 0.26 100.000% * 98.7304% (0.82 2.61 35.25) = 100.000% kept HB2 ASP- 44 - HA ASP- 75 26.95 +/- 0.47 0.000% * 0.5491% (0.59 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 31.76 +/- 1.57 0.000% * 0.1792% (0.19 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 75 35.41 +/- 4.63 0.000% * 0.2015% (0.22 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 51.73 +/- 5.72 0.000% * 0.3398% (0.37 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.84, residual support = 62.5: QD TYR 5 - HB2 ASP- 75 4.22 +/- 0.31 99.874% * 99.7114% (0.72 4.84 62.48) = 100.000% kept QD PHE 51 - HB2 ASP- 75 13.04 +/- 0.29 0.126% * 0.2886% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 5.01, residual support = 35.2: O HN ASP- 75 - HB2 ASP- 75 3.32 +/- 0.55 91.043% * 99.2450% (0.65 5.01 35.25) = 99.970% kept HN TYR 77 - HB2 ASP- 75 5.17 +/- 0.18 8.945% * 0.3066% (0.51 0.02 8.04) = 0.030% HE21 GLN 56 - HB2 ASP- 75 15.41 +/- 1.04 0.013% * 0.4484% (0.74 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.337, support = 2.23, residual support = 11.6: HN ASP- 6 - HB2 ASP- 75 3.38 +/- 0.69 57.561% * 51.6100% (0.57 3.76 19.52) = 59.307% kept HN GLY 76 - HB2 ASP- 75 3.54 +/- 0.43 42.430% * 48.0406% (0.51 3.92 8.39) = 40.693% HN HIS 80 - HB2 ASP- 75 15.06 +/- 0.40 0.009% * 0.3494% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.16, residual support = 62.5: T QD TYR 5 - HB3 ASP- 75 2.89 +/- 0.50 99.981% * 99.7494% (0.78 7.16 62.48) = 100.000% kept T QD PHE 51 - HB3 ASP- 75 13.24 +/- 0.32 0.019% * 0.2506% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.767, support = 5.42, residual support = 35.2: O HN ASP- 75 - HB3 ASP- 75 2.73 +/- 0.26 98.351% * 99.2101% (0.77 5.42 35.25) = 99.995% kept HN TYR 77 - HB3 ASP- 75 5.58 +/- 0.12 1.646% * 0.3240% (0.68 0.02 8.04) = 0.005% HE21 GLN 56 - HB3 ASP- 75 15.86 +/- 1.05 0.003% * 0.3727% (0.78 0.02 0.02) = 0.000% HD21 ASN 88 - HB3 ASP- 75 26.80 +/- 0.89 0.000% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 4.92, residual support = 19.5: HN ASP- 6 - HB3 ASP- 75 3.42 +/- 0.56 78.055% * 99.1853% (0.72 4.93 19.52) = 99.893% kept HN GLY 76 - HB3 ASP- 75 4.28 +/- 0.16 21.933% * 0.3784% (0.68 0.02 8.39) = 0.107% HN HIS 80 - HB3 ASP- 75 15.14 +/- 0.34 0.012% * 0.4363% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.82, residual support = 62.5: HA TYR 5 - HA ASP- 75 2.92 +/- 0.19 99.499% * 99.7911% (0.95 4.82 62.48) = 99.999% kept HA LYS+ 21 - HA ASP- 75 7.13 +/- 0.23 0.501% * 0.2089% (0.48 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 6.32, residual support = 62.5: T QD TYR 5 - HA ASP- 75 3.51 +/- 0.16 99.900% * 99.7789% (0.90 6.32 62.48) = 100.000% kept QD PHE 51 - HA ASP- 75 11.19 +/- 0.29 0.100% * 0.2211% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 5.47, residual support = 35.2: O HN ASP- 75 - HA ASP- 75 2.88 +/- 0.03 69.584% * 99.0732% (0.96 5.48 35.25) = 99.839% kept HN TYR 77 - HA ASP- 75 3.31 +/- 0.09 30.410% * 0.3658% (0.97 0.02 8.04) = 0.161% HE21 GLN 56 - HA ASP- 75 14.47 +/- 1.14 0.005% * 0.3310% (0.88 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 19.30 +/- 0.62 0.001% * 0.0646% (0.17 0.02 0.02) = 0.000% HD21 ASN 88 - HA ASP- 75 24.35 +/- 0.89 0.000% * 0.1654% (0.44 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.601, support = 0.0124, residual support = 0.0124: HN SER 67 - HA ASP- 75 14.15 +/- 0.55 60.815% * 51.1665% (0.97 0.02 0.02) = 61.922% kept HN ALA 81 - HA ASP- 75 15.24 +/- 0.33 39.185% * 48.8335% (0.93 0.02 0.02) = 38.078% Distance limit 5.50 A violated in 20 structures by 8.65 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 4.97, residual support = 19.5: HN ASP- 6 - HA ASP- 75 1.99 +/- 0.14 69.548% * 99.2424% (0.98 4.97 19.52) = 99.824% kept O HN GLY 76 - HA ASP- 75 2.29 +/- 0.03 30.451% * 0.3990% (0.98 0.02 8.39) = 0.176% HN HIS 80 - HA ASP- 75 12.73 +/- 0.32 0.001% * 0.3586% (0.88 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.94, support = 4.19, residual support = 36.2: O HN TYR 77 - HA1 GLY 76 3.30 +/- 0.09 97.404% * 98.7294% (0.94 4.19 36.20) = 99.989% kept HN ASP- 75 - HA1 GLY 76 6.08 +/- 0.12 2.550% * 0.3991% (0.80 0.02 8.39) = 0.011% HE21 GLN 56 - HA1 GLY 76 12.70 +/- 1.27 0.038% * 0.3224% (0.64 0.02 0.02) = 0.000% HN PHE 16 - HA1 GLY 76 16.29 +/- 0.59 0.007% * 0.1871% (0.37 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 23.00 +/- 0.80 0.001% * 0.3619% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 17.1: O HN GLY 76 - HA1 GLY 76 2.33 +/- 0.01 98.718% * 98.8636% (0.99 3.30 17.10) = 99.992% kept HN ASP- 6 - HA1 GLY 76 4.89 +/- 0.32 1.277% * 0.5985% (0.99 0.02 15.75) = 0.008% HN HIS 80 - HA1 GLY 76 12.27 +/- 0.13 0.005% * 0.5379% (0.89 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.984, support = 4.19, residual support = 36.2: O HN TYR 77 - HA2 GLY 76 3.40 +/- 0.08 75.890% * 97.4988% (0.98 4.19 36.20) = 99.952% kept HN ASP- 75 - HA2 GLY 76 5.21 +/- 0.16 6.037% * 0.4605% (0.97 0.02 8.39) = 0.038% HD21 ASN 88 - QA GLY 86 6.19 +/- 0.82 2.638% * 0.1457% (0.31 0.02 0.02) = 0.005% HD21 ASN 88 - QA GLY 87 5.18 +/- 1.38 15.354% * 0.0246% (0.05 0.02 2.05) = 0.005% HE21 GLN 56 - HA2 GLY 76 11.82 +/- 1.22 0.052% * 0.4213% (0.89 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 14.85 +/- 0.78 0.012% * 0.0569% (0.12 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 76 17.61 +/- 0.62 0.004% * 0.0823% (0.17 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 86 23.76 +/- 0.82 0.001% * 0.3220% (0.68 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 25.12 +/- 0.87 0.000% * 0.2914% (0.62 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 23.95 +/- 0.86 0.001% * 0.2106% (0.45 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 27.26 +/- 0.88 0.000% * 0.3185% (0.67 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 15.27 +/- 0.50 0.009% * 0.0096% (0.02 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 23.81 +/- 1.53 0.001% * 0.0493% (0.10 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 24.09 +/- 0.86 0.001% * 0.0545% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 27.66 +/- 0.90 0.000% * 0.0539% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 3.3, residual support = 17.1: O HN GLY 76 - HA2 GLY 76 2.93 +/- 0.01 97.601% * 97.1658% (0.86 3.30 17.10) = 99.984% kept HN ASP- 6 - HA2 GLY 76 5.50 +/- 0.30 2.374% * 0.6259% (0.92 0.02 15.75) = 0.016% HN HIS 80 - HA2 GLY 76 12.97 +/- 0.14 0.013% * 0.6781% (0.99 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 86 15.17 +/- 0.69 0.005% * 0.4690% (0.69 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 15.22 +/- 0.97 0.005% * 0.0793% (0.12 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 24.78 +/- 0.82 0.000% * 0.4068% (0.60 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 25.11 +/- 0.84 0.000% * 0.4329% (0.63 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 25.34 +/- 0.85 0.000% * 0.0688% (0.10 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 25.99 +/- 0.81 0.000% * 0.0732% (0.11 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.971, support = 1.5, residual support = 15.7: HB3 ASP- 6 - HA1 GLY 76 4.26 +/- 0.65 83.388% * 92.6788% (0.97 1.50 15.75) = 99.764% kept HB3 ASP- 75 - HA1 GLY 76 6.05 +/- 0.13 12.559% * 1.2166% (0.96 0.02 8.39) = 0.197% HB3 TYR 5 - HA1 GLY 76 7.39 +/- 0.30 3.596% * 0.7646% (0.60 0.02 8.85) = 0.035% HB3 HIS 80 - HA1 GLY 76 13.23 +/- 0.14 0.114% * 1.0530% (0.83 0.02 0.02) = 0.002% QG MET 18 - HA1 GLY 76 11.27 +/- 0.34 0.304% * 0.2495% (0.20 0.02 0.02) = 0.001% QB ASN 29 - HA1 GLY 76 19.41 +/- 0.30 0.011% * 1.1926% (0.94 0.02 0.02) = 0.000% HB3 ASP- 70 - HA1 GLY 76 17.99 +/- 0.36 0.018% * 0.2495% (0.20 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 76 28.74 +/- 3.24 0.001% * 1.2166% (0.96 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA1 GLY 76 21.02 +/- 0.76 0.007% * 0.1945% (0.15 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 76 30.77 +/- 1.29 0.001% * 0.9634% (0.76 0.02 0.02) = 0.000% QB MET 102 - HA1 GLY 76 31.01 +/- 3.55 0.001% * 0.2208% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.787, support = 1.48, residual support = 15.6: HB3 ASP- 6 - HA2 GLY 76 5.31 +/- 0.68 21.023% * 86.4583% (0.80 1.50 15.75) = 98.926% kept HB3 ASP- 75 - HA2 GLY 76 5.67 +/- 0.16 11.031% * 0.7574% (0.52 0.02 8.39) = 0.455% QE LYS+ 99 - QA GLY 86 8.60 +/- 3.25 7.741% * 0.8317% (0.57 0.02 0.02) = 0.350% HB3 ASP- 93 - QA GLY 87 4.53 +/- 1.84 51.106% * 0.0468% (0.03 0.02 0.02) = 0.130% HB3 ASP- 93 - QA GLY 86 6.61 +/- 2.30 6.064% * 0.2768% (0.19 0.02 0.02) = 0.091% HB3 TYR 5 - HA2 GLY 76 7.84 +/- 0.30 1.396% * 0.2521% (0.17 0.02 8.85) = 0.019% QB MET 102 - QA GLY 86 12.75 +/- 4.03 0.520% * 0.6039% (0.42 0.02 0.02) = 0.017% QE LYS+ 99 - QA GLY 87 10.42 +/- 3.57 0.672% * 0.1407% (0.10 0.02 0.02) = 0.005% QB MET 102 - QA GLY 87 14.38 +/- 4.62 0.234% * 0.1022% (0.07 0.02 0.02) = 0.001% HB3 HIS 80 - HA2 GLY 76 13.87 +/- 0.16 0.047% * 0.4911% (0.34 0.02 0.02) = 0.001% HE2 LYS+ 32 - QA GLY 86 15.44 +/- 0.98 0.027% * 0.5637% (0.39 0.02 0.02) = 0.001% HB3 HIS 80 - QA GLY 86 14.58 +/- 0.59 0.035% * 0.3396% (0.23 0.02 0.02) = 0.001% HB3 ASP- 70 - HA2 GLY 76 17.63 +/- 0.37 0.011% * 0.9313% (0.64 0.02 0.02) = 0.001% QB ASN 29 - QA GLY 86 17.63 +/- 0.88 0.012% * 0.8637% (0.60 0.02 0.02) = 0.001% QB ASN 29 - HA2 GLY 76 19.99 +/- 0.27 0.005% * 1.2488% (0.86 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA2 GLY 76 21.84 +/- 0.88 0.003% * 0.8151% (0.56 0.02 0.02) = 0.000% HB3 HIS 80 - QA GLY 87 14.14 +/- 1.02 0.043% * 0.0575% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 32 - QA GLY 87 17.18 +/- 1.20 0.014% * 0.0954% (0.07 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 86 25.42 +/- 0.93 0.001% * 0.7973% (0.55 0.02 0.02) = 0.000% QB ASN 29 - QA GLY 87 19.22 +/- 0.70 0.007% * 0.1461% (0.10 0.02 0.02) = 0.000% QE LYS+ 99 - HA2 GLY 76 29.82 +/- 3.17 0.001% * 1.2025% (0.83 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 86 27.32 +/- 1.40 0.001% * 0.6441% (0.44 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 86 27.78 +/- 0.82 0.001% * 0.5239% (0.36 0.02 0.02) = 0.000% QB MET 102 - HA2 GLY 76 32.16 +/- 3.55 0.000% * 0.8732% (0.60 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 86 24.08 +/- 0.90 0.002% * 0.1744% (0.12 0.02 0.02) = 0.000% HB3 ASP- 93 - HA2 GLY 76 31.61 +/- 1.36 0.000% * 0.4003% (0.28 0.02 0.02) = 0.000% HB3 ASP- 6 - QA GLY 87 26.34 +/- 0.79 0.001% * 0.1349% (0.09 0.02 0.02) = 0.000% HB3 ASP- 70 - QA GLY 87 27.90 +/- 1.30 0.001% * 0.1090% (0.08 0.02 0.02) = 0.000% HB3 ASP- 75 - QA GLY 87 28.47 +/- 1.00 0.001% * 0.0886% (0.06 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 87 25.03 +/- 0.83 0.001% * 0.0295% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.18 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 2.92, residual support = 24.1: HG LEU 50 - QB TYR 77 3.92 +/- 0.48 83.045% * 96.4927% (0.71 2.92 24.10) = 99.892% kept HG13 ILE 79 - QB TYR 77 6.22 +/- 0.79 10.360% * 0.5474% (0.59 0.02 0.02) = 0.071% QG2 THR 10 - QB TYR 77 6.61 +/- 0.06 3.873% * 0.4976% (0.54 0.02 0.02) = 0.024% T HG LEU 31 - QB TYR 77 8.01 +/- 0.60 1.248% * 0.5711% (0.62 0.02 0.02) = 0.009% QG LYS+ 21 - QB TYR 77 8.75 +/- 0.26 0.753% * 0.2110% (0.23 0.02 0.02) = 0.002% HB3 LEU 31 - QB TYR 77 9.42 +/- 0.26 0.449% * 0.3065% (0.33 0.02 0.02) = 0.002% HB3 LEU 61 - QB TYR 77 10.30 +/- 0.26 0.269% * 0.2332% (0.25 0.02 0.02) = 0.001% QG LYS+ 99 - QB TYR 77 23.79 +/- 2.65 0.002% * 0.5474% (0.59 0.02 0.02) = 0.000% QB ALA 116 - QB TYR 77 50.40 +/- 5.36 0.000% * 0.5930% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.303, support = 2.23, residual support = 15.7: QD2 LEU 7 - QB TYR 77 2.29 +/- 0.22 98.938% * 94.9857% (0.30 2.23 15.71) = 99.990% kept QG2 ILE 79 - QB TYR 77 5.36 +/- 0.34 0.776% * 0.5754% (0.21 0.02 0.02) = 0.005% QD2 LEU 61 - QB TYR 77 6.61 +/- 0.23 0.207% * 2.0648% (0.74 0.02 0.02) = 0.005% QD2 LEU 28 - QB TYR 77 8.08 +/- 0.48 0.060% * 1.0073% (0.36 0.02 0.02) = 0.001% HG LEU 71 - QB TYR 77 9.83 +/- 0.40 0.018% * 0.8508% (0.30 0.02 0.02) = 0.000% QG2 VAL 84 - QB TYR 77 15.48 +/- 0.66 0.001% * 0.5160% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.227, support = 0.747, residual support = 8.52: T QG2 VAL 73 - QB TYR 77 3.09 +/- 0.41 89.505% * 77.7515% (0.23 0.75 8.55) = 99.634% kept QD1 ILE 79 - QB TYR 77 4.87 +/- 0.61 8.527% * 2.2914% (0.25 0.02 0.02) = 0.280% QD2 LEU 35 - QB TYR 77 8.05 +/- 0.26 0.341% * 5.6110% (0.62 0.02 0.02) = 0.027% QD1 LEU 61 - QB TYR 77 6.81 +/- 0.28 0.982% * 1.8677% (0.21 0.02 0.02) = 0.026% QG2 ILE 48 - QB TYR 77 8.49 +/- 0.19 0.256% * 5.1338% (0.56 0.02 0.02) = 0.019% QG2 VAL 4 - QB TYR 77 8.84 +/- 0.14 0.193% * 2.2914% (0.25 0.02 0.02) = 0.006% QG1 VAL 4 - QB TYR 77 9.99 +/- 0.14 0.093% * 2.7617% (0.30 0.02 0.02) = 0.004% QD1 LEU 57 - QB TYR 77 9.87 +/- 0.53 0.104% * 2.2914% (0.25 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: HA GLU- 60 - QB TYR 77 10.80 +/- 0.36 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.89, residual support = 78.9: O QD TYR 77 - QB TYR 77 2.18 +/- 0.03 99.915% * 99.2943% (0.70 4.89 78.90) = 100.000% kept QD TYR 22 - QB TYR 77 7.13 +/- 0.22 0.084% * 0.4281% (0.74 0.02 0.02) = 0.000% HD22 ASN 88 - QB TYR 77 18.13 +/- 0.65 0.000% * 0.2776% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.67, residual support = 78.9: O HN TYR 77 - QB TYR 77 1.92 +/- 0.03 99.592% * 99.1183% (0.73 5.67 78.90) = 99.999% kept HN ASP- 75 - QB TYR 77 4.85 +/- 0.18 0.400% * 0.3456% (0.72 0.02 8.04) = 0.001% HE21 GLN 56 - QB TYR 77 9.78 +/- 1.00 0.007% * 0.3162% (0.66 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 14.93 +/- 0.63 0.000% * 0.0618% (0.13 0.02 0.02) = 0.000% HD21 ASN 88 - QB TYR 77 17.87 +/- 0.91 0.000% * 0.1581% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 4.35, residual support = 36.0: HN ARG+ 78 - QB TYR 77 2.81 +/- 0.04 100.000% *100.0000% (0.64 4.35 35.97) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 4.31, residual support = 78.9: QD TYR 77 - HA TYR 77 2.70 +/- 0.37 99.949% * 99.2003% (0.91 4.31 78.90) = 100.000% kept QD TYR 22 - HA TYR 77 9.95 +/- 0.24 0.051% * 0.4852% (0.96 0.02 0.02) = 0.000% HD22 ASN 88 - HA TYR 77 20.82 +/- 0.72 0.001% * 0.3146% (0.62 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 5.29, residual support = 78.9: O HN TYR 77 - HA TYR 77 2.87 +/- 0.03 99.150% * 98.7746% (0.73 5.29 78.90) = 99.998% kept HN ASP- 75 - HA TYR 77 6.58 +/- 0.25 0.704% * 0.2767% (0.54 0.02 8.04) = 0.002% HE21 GLN 56 - HA TYR 77 9.05 +/- 1.22 0.142% * 0.2010% (0.39 0.02 0.02) = 0.000% HN PHE 16 - HA TYR 77 16.00 +/- 0.70 0.003% * 0.2965% (0.58 0.02 0.02) = 0.000% HD21 ASN 88 - HA TYR 77 20.35 +/- 0.98 0.001% * 0.4512% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.47, residual support = 36.0: O HN ARG+ 78 - HA TYR 77 2.40 +/- 0.01 100.000% *100.0000% (0.83 4.47 35.97) = 100.000% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 5.41, residual support = 62.6: HB ILE 79 - HA ARG+ 78 4.29 +/- 0.17 92.134% * 96.9321% (0.96 5.41 62.64) = 99.978% kept QB MET 18 - HA ARG+ 78 7.27 +/- 0.23 4.046% * 0.3336% (0.90 0.02 0.02) = 0.015% HB ILE 9 - HA ARG+ 78 8.11 +/- 0.16 2.086% * 0.1759% (0.47 0.02 0.02) = 0.004% HB2 GLU- 19 - HA ARG+ 78 9.14 +/- 0.56 1.104% * 0.0901% (0.24 0.02 0.02) = 0.001% HG3 GLN 49 - HA ARG+ 78 11.31 +/- 0.14 0.280% * 0.1901% (0.51 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA ARG+ 78 13.15 +/- 0.27 0.114% * 0.2338% (0.63 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ARG+ 78 14.54 +/- 0.49 0.064% * 0.3241% (0.87 0.02 0.02) = 0.000% HG3 MET 46 - HA ARG+ 78 14.97 +/- 0.25 0.052% * 0.2624% (0.71 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 78 13.34 +/- 0.61 0.110% * 0.0633% (0.17 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 78 24.67 +/- 2.57 0.003% * 0.3582% (0.96 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 78 25.30 +/- 2.78 0.003% * 0.2624% (0.71 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 78 28.51 +/- 3.25 0.001% * 0.2894% (0.78 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 78 26.68 +/- 3.57 0.002% * 0.1356% (0.36 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 78 58.59 +/- 6.29 0.000% * 0.3488% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.364, support = 5.34, residual support = 62.5: QG2 ILE 79 - HA ARG+ 78 4.04 +/- 0.42 66.455% * 97.2180% (0.36 5.35 62.64) = 99.842% kept QD2 LEU 7 - HA ARG+ 78 4.65 +/- 0.14 30.013% * 0.2990% (0.30 0.02 2.13) = 0.139% QD2 LEU 61 - HA ARG+ 78 8.49 +/- 0.37 0.815% * 0.9602% (0.96 0.02 0.02) = 0.012% QG2 ILE 9 - HA ARG+ 78 7.10 +/- 0.15 2.290% * 0.1495% (0.15 0.02 0.02) = 0.005% QD2 LEU 28 - HA ARG+ 78 10.11 +/- 0.37 0.294% * 0.3636% (0.36 0.02 0.02) = 0.002% HG LEU 71 - HA ARG+ 78 14.22 +/- 0.52 0.037% * 0.5097% (0.51 0.02 0.02) = 0.000% QG2 VAL 39 - HA ARG+ 78 12.62 +/- 0.42 0.076% * 0.1697% (0.17 0.02 0.02) = 0.000% QG2 VAL 84 - HA ARG+ 78 15.71 +/- 0.75 0.021% * 0.3304% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 33 chemical-shift based assignments, quality = 0.855, support = 3.99, residual support = 63.9: O QB ARG+ 78 - HG2 ARG+ 78 2.30 +/- 0.11 58.497% * 93.3589% (0.86 4.00 64.01) = 99.867% kept QG2 THR 10 - HG2 ARG+ 78 2.61 +/- 0.68 40.616% * 0.1775% (0.33 0.02 5.68) = 0.132% QG2 THR 10 - HG13 ILE 9 5.78 +/- 0.49 0.297% * 0.1239% (0.23 0.02 38.59) = 0.001% QB ARG+ 78 - HG13 ILE 9 8.64 +/- 0.75 0.029% * 0.3257% (0.60 0.02 0.02) = 0.000% QB ARG+ 78 - HG12 ILE 79 7.02 +/- 0.33 0.087% * 0.0864% (0.16 0.02 62.64) = 0.000% QG2 THR 10 - HG12 ILE 79 6.06 +/- 0.28 0.209% * 0.0328% (0.06 0.02 28.03) = 0.000% HB2 LEU 37 - HG13 ILE 9 10.22 +/- 0.73 0.010% * 0.3623% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 78 11.13 +/- 1.20 0.009% * 0.3639% (0.67 0.02 0.02) = 0.000% QD1 LEU 71 - HG12 ILE 79 9.01 +/- 1.45 0.032% * 0.0797% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG13 ILE 9 10.86 +/- 0.52 0.006% * 0.3746% (0.69 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 9.83 +/- 1.96 0.029% * 0.0658% (0.12 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 6.79 +/- 0.52 0.119% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - HG12 ILE 79 9.37 +/- 0.74 0.017% * 0.0987% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG12 ILE 79 9.53 +/- 0.83 0.015% * 0.0673% (0.12 0.02 0.02) = 0.000% QD1 LEU 71 - HG2 ARG+ 78 13.93 +/- 1.30 0.002% * 0.4309% (0.79 0.02 0.02) = 0.000% QD1 LEU 71 - HG13 ILE 9 13.41 +/- 1.52 0.002% * 0.3006% (0.55 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 ARG+ 78 14.61 +/- 0.82 0.001% * 0.5334% (0.98 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 15.03 +/- 0.86 0.001% * 0.3721% (0.68 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 12.17 +/- 0.84 0.003% * 0.0994% (0.18 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 12.23 +/- 0.89 0.003% * 0.0961% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 9 15.55 +/- 0.83 0.001% * 0.2539% (0.47 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 13.60 +/- 1.20 0.002% * 0.0830% (0.15 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 12.88 +/- 0.89 0.003% * 0.0579% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG2 ARG+ 78 18.31 +/- 0.55 0.000% * 0.5369% (0.99 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 18.25 +/- 0.69 0.000% * 0.5193% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 14.77 +/- 0.65 0.001% * 0.0836% (0.15 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 12.28 +/- 1.47 0.004% * 0.0174% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 13.80 +/- 0.82 0.002% * 0.0222% (0.04 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 18.00 +/- 1.57 0.000% * 0.0942% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 21.27 +/- 0.66 0.000% * 0.1198% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 38.22 +/- 6.09 0.000% * 0.4495% (0.82 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 35.59 +/- 5.25 0.000% * 0.3136% (0.58 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 37.12 +/- 5.86 0.000% * 0.0832% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.329, support = 1.45, residual support = 28.8: O T HB ILE 9 - HG13 ILE 9 2.70 +/- 0.23 50.426% * 49.3013% (0.53 2.31 46.08) = 62.581% kept O T HB ILE 79 - HG12 ILE 79 2.81 +/- 0.19 40.130% * 36.9501% (0.15 5.97 152.34) = 37.326% QB MET 18 - HG13 ILE 9 3.78 +/- 0.42 7.669% * 0.3835% (0.47 0.02 30.06) = 0.074% T HB ILE 79 - HG2 ARG+ 78 6.33 +/- 0.63 0.392% * 0.6685% (0.82 0.02 62.64) = 0.007% T HB ILE 79 - HG13 ILE 9 6.56 +/- 0.82 0.403% * 0.4664% (0.58 0.02 1.84) = 0.005% QB MET 18 - HG2 ARG+ 78 7.19 +/- 0.52 0.163% * 0.5497% (0.68 0.02 0.02) = 0.002% HB3 LYS+ 34 - HG13 ILE 9 8.06 +/- 0.50 0.082% * 0.5007% (0.62 0.02 0.02) = 0.001% T HB ILE 9 - HG2 ARG+ 78 8.38 +/- 0.51 0.063% * 0.6116% (0.75 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 9 7.34 +/- 0.64 0.139% * 0.2718% (0.34 0.02 0.02) = 0.001% T HB ILE 9 - HG12 ILE 79 7.83 +/- 0.75 0.105% * 0.1132% (0.14 0.02 1.84) = 0.000% HB2 GLU- 19 - HG2 ARG+ 78 10.29 +/- 1.17 0.023% * 0.3895% (0.48 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.72 +/- 0.64 0.014% * 0.5282% (0.65 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 7.31 +/- 0.71 0.177% * 0.0412% (0.05 0.02 5.04) = 0.000% QB MET 18 - HG12 ILE 79 8.48 +/- 0.52 0.057% * 0.1017% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 8.89 +/- 0.72 0.044% * 0.1328% (0.16 0.02 0.02) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.61 +/- 0.83 0.032% * 0.1481% (0.18 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 9.86 +/- 0.67 0.023% * 0.1401% (0.17 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 11.44 +/- 1.37 0.012% * 0.2225% (0.27 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 15.01 +/- 1.39 0.002% * 0.8003% (0.99 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 12.18 +/- 0.63 0.007% * 0.2096% (0.26 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 15.06 +/- 0.90 0.002% * 0.7570% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 15.09 +/- 0.44 0.002% * 0.7177% (0.89 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 10.42 +/- 0.94 0.017% * 0.0556% (0.07 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.63 +/- 0.71 0.002% * 0.5583% (0.69 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.14 +/- 0.85 0.005% * 0.1552% (0.19 0.02 0.02) = 0.000% HB2 GLU- 19 - HG12 ILE 79 12.19 +/- 0.58 0.006% * 0.0721% (0.09 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 15.92 +/- 0.71 0.001% * 0.3004% (0.37 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 20.55 +/- 3.06 0.000% * 0.4664% (0.58 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 9 22.27 +/- 3.84 0.000% * 0.3612% (0.45 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 24.39 +/- 2.30 0.000% * 0.6685% (0.82 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 20.75 +/- 3.26 0.000% * 0.1237% (0.15 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 22.43 +/- 2.84 0.000% * 0.2503% (0.31 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 26.31 +/- 3.55 0.000% * 0.5177% (0.64 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 24.60 +/- 3.38 0.000% * 0.2938% (0.36 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 24.79 +/- 2.57 0.000% * 0.3588% (0.44 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 28.09 +/- 3.26 0.000% * 0.4211% (0.52 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 21.18 +/- 3.08 0.000% * 0.0664% (0.08 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 23.75 +/- 3.86 0.000% * 0.0958% (0.12 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 23.75 +/- 4.02 0.000% * 0.0779% (0.10 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 54.85 +/- 6.14 0.000% * 0.4267% (0.53 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 57.77 +/- 6.42 0.000% * 0.6116% (0.75 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 56.58 +/- 6.51 0.000% * 0.1132% (0.14 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 2555 (2.75, 1.45, 28.28 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 GLU- 36 - HG13 ILE 9 10.62 +/- 0.80 11.242% * 15.1860% (0.62 0.02 0.02) = 25.510% HB2 ASP- 6 - HG2 ARG+ 78 9.46 +/- 1.13 24.363% * 6.0519% (0.25 0.02 0.02) = 22.033% HB2 TYR 5 - HG13 ILE 9 11.47 +/- 0.62 6.936% * 12.9407% (0.53 0.02 0.02) = 13.411% HB2 ASP- 6 - HG13 ILE 9 9.87 +/- 0.71 17.763% * 4.2223% (0.17 0.02 0.02) = 11.207% HB2 TYR 5 - HG2 ARG+ 78 12.94 +/- 0.58 3.251% * 18.5483% (0.75 0.02 0.02) = 9.011% HB2 TYR 5 - HG12 ILE 79 10.22 +/- 0.66 13.931% * 3.4320% (0.14 0.02 0.02) = 7.145% HG2 GLU- 36 - HG12 ILE 79 10.88 +/- 1.06 9.899% * 4.0275% (0.16 0.02 0.02) = 5.958% HG2 GLU- 36 - HG2 ARG+ 78 17.63 +/- 0.79 0.520% * 21.7666% (0.89 0.02 0.02) = 1.690% QB ASN 88 - HG2 ARG+ 78 15.30 +/- 1.24 1.397% * 6.7481% (0.27 0.02 0.02) = 1.409% HB2 ASP- 6 - HG12 ILE 79 11.32 +/- 0.61 7.222% * 1.1198% (0.05 0.02 0.02) = 1.208% QB ASN 88 - HG13 ILE 9 14.76 +/- 0.84 1.486% * 4.7080% (0.19 0.02 0.02) = 1.046% QB ASN 88 - HG12 ILE 79 14.28 +/- 0.94 1.990% * 1.2486% (0.05 0.02 0.02) = 0.371% Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 73 - HG2 ARG+ 78 10.44 +/- 0.80 16.897% * 43.2124% (0.75 0.02 0.02) = 49.066% HA VAL 73 - HG12 ILE 79 8.20 +/- 0.89 65.265% * 7.9957% (0.14 0.02 0.02) = 35.067% HA VAL 73 - HG13 ILE 9 12.73 +/- 0.97 5.072% * 30.1483% (0.53 0.02 0.02) = 10.276% HB2 ASN 12 - HG2 ARG+ 78 12.68 +/- 1.15 5.855% * 9.9026% (0.17 0.02 0.02) = 3.896% HB2 ASN 12 - HG13 ILE 9 14.33 +/- 0.51 2.471% * 6.9088% (0.12 0.02 0.02) = 1.147% HB2 ASN 12 - HG12 ILE 79 13.24 +/- 0.95 4.439% * 1.8323% (0.03 0.02 0.02) = 0.547% Peak unassigned. Peak 2557 (0.82, 1.13, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.638, support = 3.88, residual support = 62.6: QG2 ILE 79 - HG3 ARG+ 78 4.57 +/- 0.32 70.846% * 97.0438% (0.64 3.88 62.64) = 99.913% kept QD1 ILE 9 - HG3 ARG+ 78 6.79 +/- 1.00 10.835% * 0.1926% (0.25 0.02 0.02) = 0.030% QG2 ILE 9 - HG3 ARG+ 78 6.64 +/- 0.35 7.666% * 0.2635% (0.34 0.02 0.02) = 0.029% QD2 LEU 7 - HG3 ARG+ 78 6.63 +/- 0.39 8.675% * 0.1045% (0.13 0.02 2.13) = 0.013% QD2 LEU 61 - HG3 ARG+ 78 9.24 +/- 0.81 1.155% * 0.6451% (0.82 0.02 0.02) = 0.011% QG2 VAL 39 - HG3 ARG+ 78 11.89 +/- 0.74 0.237% * 0.2899% (0.37 0.02 0.02) = 0.001% QD2 LEU 28 - HG3 ARG+ 78 11.06 +/- 0.59 0.363% * 0.1353% (0.17 0.02 0.02) = 0.001% QG2 VAL 84 - HG3 ARG+ 78 14.88 +/- 0.93 0.064% * 0.4685% (0.60 0.02 0.02) = 0.000% QG1 VAL 84 - HG3 ARG+ 78 13.65 +/- 1.59 0.119% * 0.2384% (0.30 0.02 0.02) = 0.000% HG LEU 71 - HG3 ARG+ 78 15.97 +/- 0.51 0.040% * 0.6185% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 2.98, residual support = 53.0: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 73.636% * 62.4123% (0.89 3.60 64.01) = 82.755% kept QG2 THR 10 - HG3 ARG+ 78 2.20 +/- 0.44 26.332% * 36.3696% (0.99 1.88 5.68) = 17.245% HG13 ILE 9 - HG3 ARG+ 78 7.87 +/- 0.80 0.011% * 0.3735% (0.95 0.02 0.02) = 0.000% HG12 ILE 79 - HG3 ARG+ 78 7.25 +/- 0.69 0.018% * 0.0862% (0.22 0.02 62.64) = 0.000% HG2 LYS+ 58 - HG3 ARG+ 78 9.82 +/- 0.76 0.003% * 0.2036% (0.52 0.02 0.02) = 0.000% QB ALA 13 - HG3 ARG+ 78 12.55 +/- 0.61 0.001% * 0.2504% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 21.19 +/- 0.41 0.000% * 0.1453% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG3 ARG+ 78 21.78 +/- 0.42 0.000% * 0.1591% (0.41 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.77, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.277, support = 2.35, residual support = 40.0: O QB ARG+ 78 - HG3 ARG+ 78 2.46 +/- 0.08 33.411% * 73.2706% (0.44 3.76 64.01) = 62.497% kept QG2 THR 10 - HG3 ARG+ 78 2.20 +/- 0.44 66.577% * 22.0649% (0.27 1.88 5.68) = 37.503% HD2 LYS+ 20 - HG3 ARG+ 78 11.65 +/- 0.41 0.003% * 0.7795% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 78 11.16 +/- 0.78 0.004% * 0.4517% (0.51 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 ARG+ 78 13.04 +/- 0.88 0.002% * 0.8615% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 ARG+ 78 13.55 +/- 1.23 0.001% * 0.4573% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 14.19 +/- 0.48 0.001% * 0.2167% (0.25 0.02 0.02) = 0.000% QB GLU- 3 - HG3 ARG+ 78 18.09 +/- 0.41 0.000% * 0.5272% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 ARG+ 78 21.31 +/- 0.49 0.000% * 0.7540% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 17.39 +/- 0.49 0.000% * 0.1935% (0.22 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 37.70 +/- 6.02 0.000% * 0.4231% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.851, support = 0.0179, residual support = 0.0179: HB2 TYR 5 - HG3 ARG+ 78 12.40 +/- 0.46 84.830% * 59.8688% (0.95 0.02 0.02) = 89.296% kept HG2 GLU- 36 - HG3 ARG+ 78 16.70 +/- 0.83 15.170% * 40.1312% (0.64 0.02 0.02) = 10.704% Distance limit 5.50 A violated in 20 structures by 6.90 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 0.0186, residual support = 0.0186: HA VAL 73 - HG3 ARG+ 78 10.18 +/- 0.38 71.118% * 84.6403% (0.95 0.02 0.02) = 93.136% kept HB2 PHE 16 - HG3 ARG+ 78 11.95 +/- 0.84 28.882% * 15.3597% (0.17 0.02 0.02) = 6.864% Distance limit 5.50 A violated in 20 structures by 4.68 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.16, residual support = 7.37: HN GLU- 8 - HA ARG+ 78 2.17 +/- 0.17 99.997% * 95.9860% (0.87 2.16 7.37) = 100.000% kept HN LEU 71 - HA ARG+ 78 14.10 +/- 0.24 0.001% * 0.5225% (0.51 0.02 0.02) = 0.000% HN GLY 25 - HA ARG+ 78 15.53 +/- 0.28 0.001% * 0.5622% (0.55 0.02 0.02) = 0.000% HN THR 2 - HA ARG+ 78 20.52 +/- 0.82 0.000% * 0.9584% (0.94 0.02 0.02) = 0.000% HN THR 106 - HA ARG+ 78 35.61 +/- 5.00 0.000% * 0.7589% (0.74 0.02 0.02) = 0.000% HN TYR 100 - HA ARG+ 78 28.12 +/- 2.69 0.000% * 0.2211% (0.22 0.02 0.02) = 0.000% HN LYS+ 119 - HA ARG+ 78 72.80 +/- 6.92 0.000% * 0.9909% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.05, residual support = 62.6: O HN ILE 79 - HA ARG+ 78 2.30 +/- 0.05 100.000% *100.0000% (0.78 7.05 62.64) = 100.000% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 5.83, residual support = 64.0: O HN ARG+ 78 - HA ARG+ 78 2.91 +/- 0.00 100.000% *100.0000% (0.81 5.83 64.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 4.94, residual support = 64.0: O HN ARG+ 78 - QB ARG+ 78 2.31 +/- 0.04 100.000% * 99.9237% (0.56 4.94 64.01) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 18.61 +/- 0.31 0.000% * 0.0763% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.82, residual support = 62.6: HN ILE 79 - QB ARG+ 78 3.44 +/- 0.28 99.996% * 99.9352% (0.79 5.82 62.64) = 100.000% kept HN ILE 79 - HB3 LYS+ 66 19.02 +/- 0.36 0.004% * 0.0648% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.208, support = 0.0161, residual support = 0.0161: QE PHE 16 - HG13 ILE 9 6.87 +/- 1.23 79.178% * 8.9631% (0.26 0.02 0.02) = 80.643% kept QE PHE 16 - HG2 ARG+ 78 10.37 +/- 1.04 7.159% * 12.8470% (0.37 0.02 0.02) = 10.451% HD22 ASN 12 - HG2 ARG+ 78 13.36 +/- 0.93 2.302% * 11.6763% (0.34 0.02 0.02) = 3.054% HD22 ASN 12 - HG13 ILE 9 13.18 +/- 0.86 2.223% * 8.1463% (0.23 0.02 0.02) = 2.058% QE PHE 16 - HG12 ILE 79 11.48 +/- 1.29 3.719% * 2.3771% (0.07 0.02 0.02) = 1.005% HD22 ASN 12 - HG12 ILE 79 12.27 +/- 0.89 3.643% * 2.1605% (0.06 0.02 0.02) = 0.894% HN LYS+ 66 - HG12 ILE 79 13.96 +/- 0.57 1.371% * 5.2904% (0.15 0.02 0.02) = 0.824% HN LYS+ 66 - HG13 ILE 9 18.91 +/- 0.73 0.250% * 19.9477% (0.58 0.02 0.02) = 0.566% HN LYS+ 66 - HG2 ARG+ 78 20.38 +/- 0.94 0.155% * 28.5916% (0.82 0.02 0.02) = 0.505% Distance limit 5.50 A violated in 19 structures by 1.38 A, eliminated. Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.731, support = 5.21, residual support = 57.9: HN ILE 79 - HG2 ARG+ 78 3.85 +/- 0.45 70.419% * 80.7062% (0.79 5.64 62.64) = 92.483% kept HN ILE 79 - HG12 ILE 79 4.69 +/- 0.13 24.134% * 19.0940% (0.15 7.21 152.34) = 7.499% HN ILE 79 - HG13 ILE 9 6.24 +/- 0.81 5.447% * 0.1998% (0.55 0.02 1.84) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 2.86, residual support = 28.4: HN THR 10 - HG13 ILE 9 5.36 +/- 0.41 37.709% * 71.6560% (0.68 3.89 38.59) = 73.657% kept HN THR 10 - HG2 ARG+ 78 5.50 +/- 0.66 34.461% * 27.9642% (0.97 1.06 5.68) = 26.270% HN THR 10 - HG12 ILE 79 5.77 +/- 0.50 25.113% * 0.0977% (0.18 0.02 28.03) = 0.067% HN LYS+ 58 - HG2 ARG+ 78 10.01 +/- 1.28 1.245% * 0.1498% (0.27 0.02 0.02) = 0.005% HN LYS+ 58 - HG12 ILE 79 9.47 +/- 0.77 1.404% * 0.0277% (0.05 0.02 0.02) = 0.001% HN LYS+ 58 - HG13 ILE 9 15.23 +/- 0.73 0.068% * 0.1045% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.13 A, eliminated. Peak unassigned. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.48, support = 0.016, residual support = 0.016: QE PHE 16 - HG3 ARG+ 78 9.81 +/- 1.16 74.895% * 31.3694% (0.60 0.02 0.02) = 80.228% kept HD22 ASN 12 - HG3 ARG+ 78 12.98 +/- 1.13 16.533% * 29.2812% (0.56 0.02 0.02) = 16.532% HN VAL 38 - HG3 ARG+ 78 14.49 +/- 0.43 7.439% * 7.9800% (0.15 0.02 0.02) = 2.027% HN LYS+ 66 - HG3 ARG+ 78 19.88 +/- 0.51 1.132% * 31.3694% (0.60 0.02 0.02) = 1.213% Distance limit 5.50 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 5.93, residual support = 62.6: HN ILE 79 - HG3 ARG+ 78 2.93 +/- 0.40 100.000% *100.0000% (0.97 5.93 62.64) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.226, support = 3.02, residual support = 26.8: QG2 THR 10 - HB ILE 79 5.23 +/- 0.23 12.978% * 91.3345% (0.24 3.16 28.03) = 95.715% kept QB ALA 81 - HB ILE 9 4.75 +/- 0.28 23.512% * 0.8079% (0.33 0.02 3.01) = 1.534% QB ALA 81 - HB ILE 79 5.60 +/- 0.07 8.340% * 2.1075% (0.86 0.02 1.40) = 1.419% HB3 LEU 50 - HB ILE 79 5.97 +/- 0.56 6.570% * 0.8288% (0.34 0.02 0.02) = 0.440% QG2 THR 10 - HB ILE 9 4.86 +/- 0.09 19.512% * 0.2216% (0.09 0.02 38.59) = 0.349% T HG3 LYS+ 20 - HB ILE 9 4.90 +/- 0.33 19.492% * 0.1843% (0.08 0.02 17.07) = 0.290% QG2 THR 11 - HB ILE 9 5.88 +/- 0.66 7.947% * 0.2589% (0.11 0.02 1.85) = 0.166% QD2 LEU 71 - HB ILE 79 9.36 +/- 0.70 0.435% * 0.8288% (0.34 0.02 0.02) = 0.029% T HG3 LYS+ 20 - HB ILE 79 8.64 +/- 0.67 0.676% * 0.4808% (0.20 0.02 0.02) = 0.026% QG2 THR 11 - HB ILE 79 9.68 +/- 0.54 0.323% * 0.6755% (0.28 0.02 0.02) = 0.018% HG3 LYS+ 32 - HB ILE 79 11.56 +/- 0.41 0.111% * 1.1826% (0.48 0.02 0.02) = 0.011% HG3 LYS+ 32 - HB ILE 9 13.93 +/- 0.48 0.036% * 0.4533% (0.19 0.02 0.02) = 0.001% HB3 LEU 50 - HB ILE 9 13.40 +/- 0.47 0.045% * 0.3177% (0.13 0.02 0.02) = 0.001% QD2 LEU 71 - HB ILE 9 14.97 +/- 0.79 0.024% * 0.3177% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2575 (2.02, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2576 (1.82, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2577 (4.85, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2578 (5.22, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2579 (5.52, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 6.6, residual support = 152.3: O T HA ILE 79 - HB ILE 79 2.54 +/- 0.13 97.372% * 98.4718% (0.93 6.60 152.34) = 99.995% kept HA THR 10 - HB ILE 9 4.73 +/- 0.05 2.424% * 0.1613% (0.50 0.02 38.59) = 0.004% HA THR 10 - HB ILE 79 8.47 +/- 0.25 0.080% * 0.2698% (0.84 0.02 28.03) = 0.000% T HA ILE 79 - HB ILE 9 8.49 +/- 0.23 0.073% * 0.1783% (0.56 0.02 1.84) = 0.000% HA ASP- 54 - HB ILE 79 11.32 +/- 0.33 0.013% * 0.2698% (0.84 0.02 0.02) = 0.000% HA ASN 12 - HB ILE 9 10.85 +/- 0.14 0.017% * 0.0806% (0.25 0.02 0.02) = 0.000% T HA ASN 12 - HB ILE 79 12.79 +/- 0.13 0.006% * 0.1349% (0.42 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 9 12.35 +/- 0.31 0.008% * 0.1018% (0.32 0.02 0.02) = 0.000% HA ASP- 83 - HB ILE 79 14.06 +/- 0.07 0.004% * 0.1703% (0.53 0.02 0.02) = 0.000% HA ASP- 54 - HB ILE 9 14.56 +/- 0.70 0.003% * 0.1613% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.839, support = 5.81, residual support = 148.1: O T HB ILE 79 - HG12 ILE 79 2.81 +/- 0.19 40.201% * 94.3328% (0.86 5.97 152.34) = 97.249% kept O T HB ILE 9 - HG13 ILE 9 2.70 +/- 0.23 50.515% * 2.1069% (0.05 2.31 46.08) = 2.729% QB MET 18 - HG13 ILE 9 3.78 +/- 0.42 7.685% * 0.0903% (0.25 0.02 30.06) = 0.018% HG3 GLN 49 - HG12 ILE 79 7.31 +/- 0.71 0.177% * 0.3054% (0.83 0.02 5.04) = 0.001% T HB ILE 79 - HG13 ILE 9 6.56 +/- 0.82 0.404% * 0.0826% (0.23 0.02 1.84) = 0.001% QB MET 18 - HG12 ILE 79 8.48 +/- 0.52 0.058% * 0.3451% (0.94 0.02 0.02) = 0.001% T HB ILE 79 - HG2 ARG+ 78 6.33 +/- 0.63 0.393% * 0.0302% (0.08 0.02 62.64) = 0.000% T HB ILE 9 - HG12 ILE 79 7.83 +/- 0.75 0.105% * 0.0697% (0.19 0.02 1.84) = 0.000% HG3 GLU- 60 - HG12 ILE 79 9.61 +/- 0.83 0.032% * 0.1993% (0.54 0.02 0.02) = 0.000% QB MET 18 - HG2 ARG+ 78 7.19 +/- 0.52 0.163% * 0.0330% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 8.89 +/- 0.72 0.044% * 0.1087% (0.30 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 9.86 +/- 0.67 0.024% * 0.1321% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 8.06 +/- 0.50 0.082% * 0.0284% (0.08 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.72 +/- 0.64 0.014% * 0.0346% (0.09 0.02 0.02) = 0.000% T HB ILE 9 - HG2 ARG+ 78 8.38 +/- 0.51 0.063% * 0.0067% (0.02 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 11.44 +/- 1.37 0.012% * 0.0292% (0.08 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 13.14 +/- 0.85 0.005% * 0.0799% (0.22 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 13.92 +/- 0.71 0.003% * 0.0477% (0.13 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 20.75 +/- 3.26 0.000% * 0.3158% (0.86 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 21.18 +/- 3.08 0.000% * 0.3451% (0.94 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.63 +/- 0.71 0.002% * 0.0522% (0.14 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 23.75 +/- 4.02 0.000% * 0.3513% (0.96 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 11.12 +/- 0.80 0.012% * 0.0046% (0.01 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 15.01 +/- 1.39 0.002% * 0.0191% (0.05 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 20.55 +/- 3.06 0.000% * 0.0826% (0.23 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 15.06 +/- 0.90 0.002% * 0.0126% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 15.09 +/- 0.44 0.002% * 0.0104% (0.03 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 22.43 +/- 2.84 0.000% * 0.0903% (0.25 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 24.60 +/- 3.38 0.000% * 0.0919% (0.25 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 18.49 +/- 0.79 0.001% * 0.0125% (0.03 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 24.79 +/- 2.57 0.000% * 0.0330% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 24.39 +/- 2.30 0.000% * 0.0302% (0.08 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 28.09 +/- 3.26 0.000% * 0.0336% (0.09 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 56.58 +/- 6.51 0.000% * 0.3331% (0.91 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 54.85 +/- 6.14 0.000% * 0.0872% (0.24 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 57.77 +/- 6.42 0.000% * 0.0319% (0.09 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.84, 1.47, 27.95 ppm): 33 chemical-shift based assignments, quality = 0.832, support = 5.34, residual support = 151.9: O QG2 ILE 79 - HG12 ILE 79 2.32 +/- 0.33 30.277% * 95.5362% (0.83 5.35 152.34) = 99.738% kept O QD1 ILE 9 - HG13 ILE 9 2.13 +/- 0.01 43.487% * 0.1056% (0.25 0.02 46.08) = 0.158% O QG2 ILE 9 - HG13 ILE 9 2.52 +/- 0.40 21.005% * 0.1077% (0.25 0.02 46.08) = 0.078% QG2 ILE 79 - HG13 ILE 9 3.76 +/- 0.67 3.044% * 0.0935% (0.22 0.02 1.84) = 0.010% QD1 ILE 9 - HG12 ILE 79 5.68 +/- 1.52 0.436% * 0.4036% (0.94 0.02 1.84) = 0.006% QG2 ILE 9 - HG12 ILE 79 5.14 +/- 0.78 0.310% * 0.4117% (0.96 0.02 1.84) = 0.004% QD1 LEU 7 - HG12 ILE 79 5.15 +/- 0.85 0.674% * 0.0917% (0.21 0.02 0.35) = 0.002% QD1 LEU 50 - HG12 ILE 79 5.58 +/- 0.75 0.248% * 0.1693% (0.40 0.02 0.02) = 0.001% QD1 LEU 68 - HG12 ILE 79 6.69 +/- 0.73 0.060% * 0.3297% (0.77 0.02 0.02) = 0.001% QG2 ILE 79 - HG2 ARG+ 78 5.39 +/- 0.47 0.195% * 0.0342% (0.08 0.02 62.64) = 0.000% QG2 VAL 39 - HG12 ILE 79 9.07 +/- 0.74 0.008% * 0.4108% (0.96 0.02 0.02) = 0.000% QD1 LEU 7 - HG13 ILE 9 6.33 +/- 0.51 0.075% * 0.0240% (0.06 0.02 0.11) = 0.000% QD2 LEU 37 - HG13 ILE 9 8.52 +/- 1.70 0.018% * 0.0782% (0.18 0.02 0.02) = 0.000% QG2 VAL 39 - HG13 ILE 9 8.28 +/- 0.50 0.013% * 0.1075% (0.25 0.02 0.02) = 0.000% QG1 VAL 84 - HG12 ILE 79 10.74 +/- 1.17 0.003% * 0.4108% (0.96 0.02 0.02) = 0.000% QD1 ILE 9 - HG2 ARG+ 78 7.56 +/- 1.10 0.029% * 0.0386% (0.09 0.02 0.02) = 0.000% QG2 ILE 9 - HG2 ARG+ 78 7.43 +/- 0.43 0.025% * 0.0394% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HG12 ILE 79 10.73 +/- 0.90 0.003% * 0.2990% (0.70 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 ARG+ 78 7.39 +/- 1.28 0.051% * 0.0162% (0.04 0.02 2.29) = 0.000% QD2 LEU 37 - HG12 ILE 79 10.96 +/- 0.88 0.002% * 0.2990% (0.70 0.02 0.02) = 0.000% QD1 LEU 68 - HG13 ILE 9 8.99 +/- 0.45 0.008% * 0.0863% (0.20 0.02 0.02) = 0.000% QG2 VAL 84 - HG12 ILE 79 11.85 +/- 0.68 0.002% * 0.3692% (0.86 0.02 0.02) = 0.000% QD1 LEU 50 - HG13 ILE 9 9.80 +/- 1.29 0.006% * 0.0443% (0.10 0.02 0.02) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 8.17 +/- 0.37 0.014% * 0.0088% (0.02 0.02 2.13) = 0.000% QG1 VAL 84 - HG13 ILE 9 13.18 +/- 1.21 0.001% * 0.1075% (0.25 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 11.38 +/- 0.49 0.002% * 0.0315% (0.07 0.02 0.02) = 0.000% QG2 VAL 84 - HG13 ILE 9 14.35 +/- 0.74 0.000% * 0.0966% (0.23 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 12.54 +/- 0.84 0.001% * 0.0393% (0.09 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 14.04 +/- 1.85 0.001% * 0.0393% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 15.78 +/- 0.84 0.000% * 0.0782% (0.18 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 15.25 +/- 1.14 0.000% * 0.0353% (0.08 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 15.39 +/- 1.07 0.000% * 0.0286% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 16.44 +/- 0.63 0.000% * 0.0286% (0.07 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.734, support = 4.74, residual support = 152.2: O QD1 ILE 79 - HG12 ILE 79 2.15 +/- 0.01 62.795% * 96.8412% (0.73 4.74 152.34) = 99.935% kept QD2 LEU 35 - HG13 ILE 9 2.70 +/- 0.53 24.458% * 0.0575% (0.10 0.02 0.02) = 0.023% QG2 ILE 48 - HG12 ILE 79 3.41 +/- 0.71 6.862% * 0.1824% (0.33 0.02 0.02) = 0.021% QD2 LEU 35 - HG12 ILE 79 3.91 +/- 0.95 5.350% * 0.2198% (0.40 0.02 0.02) = 0.019% QG2 VAL 73 - HG12 ILE 79 5.94 +/- 0.71 0.201% * 0.3883% (0.70 0.02 0.02) = 0.001% QD1 ILE 79 - HG13 ILE 9 6.41 +/- 0.83 0.106% * 0.1070% (0.19 0.02 1.84) = 0.000% QD1 LEU 57 - HG12 ILE 79 9.63 +/- 0.90 0.010% * 0.4087% (0.73 0.02 0.02) = 0.000% QG1 VAL 82 - HG12 ILE 79 8.27 +/- 0.53 0.020% * 0.1651% (0.30 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 ARG+ 78 7.21 +/- 0.67 0.061% * 0.0391% (0.07 0.02 62.64) = 0.000% QG2 ILE 48 - HG13 ILE 9 7.39 +/- 1.16 0.047% * 0.0477% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HG13 ILE 9 8.91 +/- 0.64 0.013% * 0.1016% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 ARG+ 78 8.56 +/- 0.71 0.018% * 0.0371% (0.07 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 8.20 +/- 0.43 0.021% * 0.0210% (0.04 0.02 0.02) = 0.000% QG1 VAL 4 - HG12 ILE 79 13.79 +/- 0.57 0.001% * 0.4467% (0.80 0.02 0.02) = 0.000% QG2 VAL 4 - HG12 ILE 79 13.76 +/- 0.53 0.001% * 0.4087% (0.73 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 10.24 +/- 1.42 0.009% * 0.0391% (0.07 0.02 0.02) = 0.000% QG1 VAL 82 - HG13 ILE 9 9.98 +/- 0.35 0.006% * 0.0432% (0.08 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 9.67 +/- 0.65 0.009% * 0.0174% (0.03 0.02 0.02) = 0.000% QG1 VAL 4 - HG13 ILE 9 13.17 +/- 0.42 0.001% * 0.1169% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 9 13.34 +/- 0.49 0.001% * 0.1070% (0.19 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 10.33 +/- 0.93 0.006% * 0.0158% (0.03 0.02 0.02) = 0.000% QD1 LEU 57 - HG13 ILE 9 14.19 +/- 0.77 0.001% * 0.1070% (0.19 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 14.32 +/- 0.77 0.001% * 0.0391% (0.07 0.02 0.02) = 0.000% QG1 VAL 4 - HG2 ARG+ 78 15.42 +/- 0.65 0.000% * 0.0427% (0.08 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.86, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2587 (5.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (4.87, 1.28, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.468, support = 6.3, residual support = 152.3: O T HA ILE 79 - HG13 ILE 79 2.38 +/- 0.34 98.504% * 98.4638% (0.47 6.30 152.34) = 99.999% kept T HA ILE 79 - HG LEU 50 5.34 +/- 0.47 1.186% * 0.0314% (0.05 0.02 0.02) = 0.000% HA GLU- 60 - HG13 ILE 79 7.92 +/- 0.53 0.083% * 0.1787% (0.27 0.02 0.02) = 0.000% HA THR 10 - HG13 ILE 79 8.71 +/- 0.57 0.085% * 0.1272% (0.19 0.02 28.03) = 0.000% HA ASP- 83 - HG13 ILE 79 12.16 +/- 0.91 0.011% * 0.6201% (0.93 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 79 12.34 +/- 0.44 0.006% * 0.4414% (0.66 0.02 0.02) = 0.000% HA GLU- 60 - HG LEU 50 8.19 +/- 0.52 0.091% * 0.0180% (0.03 0.02 0.02) = 0.000% HA ASP- 54 - HG LEU 50 10.26 +/- 0.88 0.026% * 0.0444% (0.07 0.02 0.02) = 0.000% HA THR 10 - HG LEU 50 12.82 +/- 0.54 0.006% * 0.0128% (0.02 0.02 0.02) = 0.000% HA ASP- 83 - HG LEU 50 17.45 +/- 0.32 0.001% * 0.0623% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 5.74, residual support = 152.3: O T HA ILE 79 - HG12 ILE 79 3.29 +/- 0.43 83.388% * 98.4685% (0.73 5.75 152.34) = 99.992% kept T HA ILE 79 - HG2 ARG+ 78 5.48 +/- 1.01 9.430% * 0.0328% (0.07 0.02 62.64) = 0.004% HA ASP- 54 - HG2 ARG+ 78 6.66 +/- 0.80 2.090% * 0.0396% (0.08 0.02 0.02) = 0.001% HA THR 10 - HG13 ILE 9 6.79 +/- 0.25 1.311% * 0.0483% (0.10 0.02 38.59) = 0.001% HA THR 10 - HG12 ILE 79 8.68 +/- 0.50 0.327% * 0.1844% (0.40 0.02 28.03) = 0.001% T HA ILE 79 - HG13 ILE 9 7.96 +/- 0.78 0.596% * 0.0897% (0.19 0.02 1.84) = 0.001% HA THR 10 - HG2 ARG+ 78 6.27 +/- 0.72 2.739% * 0.0176% (0.04 0.02 5.68) = 0.001% HA ASP- 83 - HG12 ILE 79 11.81 +/- 0.64 0.050% * 0.4396% (0.94 0.02 0.02) = 0.000% HA ASP- 54 - HG12 ILE 79 13.24 +/- 0.46 0.022% * 0.4140% (0.89 0.02 0.02) = 0.000% HA ASP- 83 - HG13 ILE 9 13.02 +/- 0.59 0.027% * 0.1151% (0.25 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 9 14.94 +/- 0.96 0.013% * 0.1084% (0.23 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 16.22 +/- 0.99 0.007% * 0.0420% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.0447, support = 4.6, residual support = 64.0: O T HA ARG+ 78 - HG2 ARG+ 78 3.07 +/- 0.47 97.980% * 94.5773% (0.04 4.60 64.01) = 99.930% kept T HA ARG+ 78 - HG12 ILE 79 6.62 +/- 0.16 1.334% * 4.2979% (0.47 0.02 62.64) = 0.062% T HA ARG+ 78 - HG13 ILE 9 7.75 +/- 0.83 0.685% * 1.1248% (0.12 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2591 (9.21, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2592 (8.68, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (9.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 7.66, residual support = 152.3: O HN ILE 79 - HB ILE 79 2.84 +/- 0.26 90.326% * 99.5122% (0.26 7.66 152.34) = 99.978% kept HN HIS 80 - HB ILE 79 4.29 +/- 0.11 8.907% * 0.2081% (0.21 0.02 40.80) = 0.021% HN ILE 79 - HB ILE 9 6.62 +/- 0.20 0.632% * 0.1553% (0.16 0.02 1.84) = 0.001% HN HIS 80 - HB ILE 9 8.53 +/- 0.23 0.135% * 0.1244% (0.13 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 4.25, residual support = 38.5: HN THR 10 - HB ILE 9 4.33 +/- 0.04 82.746% * 98.6634% (0.56 4.25 38.59) = 99.842% kept HN THR 10 - HB ILE 79 5.70 +/- 0.22 16.249% * 0.7759% (0.93 0.02 28.03) = 0.154% HN LYS+ 58 - HB ILE 79 9.14 +/- 0.37 0.968% * 0.3509% (0.42 0.02 0.02) = 0.004% HN LYS+ 58 - HB ILE 9 15.65 +/- 0.31 0.037% * 0.2098% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2597 (6.93, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2598 (9.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2599 (9.77, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2600 (9.21, 1.28, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 6.88, residual support = 152.3: HN ILE 79 - HG13 ILE 79 4.42 +/- 0.10 94.017% * 99.9708% (0.51 6.88 152.34) = 99.998% kept HN ILE 79 - HG LEU 50 7.14 +/- 0.52 5.983% * 0.0292% (0.05 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 5.81, residual support = 44.7: O HN ALA 81 - HA HIS 80 2.19 +/- 0.00 99.993% * 99.4785% (0.68 5.81 44.68) = 100.000% kept HN VAL 84 - HA HIS 80 10.88 +/- 0.16 0.007% * 0.0887% (0.17 0.02 0.02) = 0.000% HN SER 67 - HA HIS 80 19.46 +/- 0.44 0.000% * 0.4327% (0.85 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 5.65, residual support = 84.8: O HN HIS 80 - HA HIS 80 2.92 +/- 0.00 99.979% * 99.5644% (0.64 5.65 84.82) = 100.000% kept HN GLY 76 - HA HIS 80 12.99 +/- 0.19 0.013% * 0.1995% (0.36 0.02 0.02) = 0.000% HN ASP- 6 - HA HIS 80 13.97 +/- 0.11 0.008% * 0.2362% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 3.74, residual support = 19.6: HN THR 10 - HA HIS 80 2.69 +/- 0.14 99.959% * 99.8743% (0.84 3.74 19.55) = 100.000% kept HN LYS+ 58 - HA HIS 80 9.94 +/- 0.29 0.041% * 0.1257% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 4.15, residual support = 84.7: O T HD2 HIS 80 - HB2 HIS 80 2.72 +/- 0.01 55.461% * 99.8347% (0.88 4.16 84.82) = 99.867% kept T QE PHE 51 - HB2 HIS 80 2.87 +/- 0.38 44.539% * 0.1653% (0.30 0.02 25.20) = 0.133% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.31, residual support = 25.2: T QD PHE 51 - HB2 HIS 80 4.79 +/- 0.32 99.826% * 98.6946% (0.20 3.31 25.20) = 99.998% kept QD TYR 5 - HB2 HIS 80 13.98 +/- 0.31 0.174% * 1.3054% (0.43 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02: T QD TYR 5 - HB3 HIS 80 13.57 +/- 0.30 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.07 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 25.2: T QE PHE 51 - HB3 HIS 80 2.07 +/- 0.18 96.350% * 99.5605% (0.79 2.96 25.20) = 99.983% kept O T HD2 HIS 80 - HB3 HIS 80 3.64 +/- 0.04 3.650% * 0.4395% (0.51 0.02 84.82) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 5.31, residual support = 84.8: O HN HIS 80 - HB3 HIS 80 2.60 +/- 0.05 99.991% * 99.5363% (0.66 5.31 84.82) = 100.000% kept HN GLY 76 - HB3 HIS 80 13.30 +/- 0.19 0.006% * 0.2123% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB3 HIS 80 14.54 +/- 0.13 0.003% * 0.2514% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 5.9, residual support = 78.0: HN GLN 49 - HB3 HIS 80 4.15 +/- 0.15 99.972% * 99.9316% (0.79 5.90 77.96) = 100.000% kept HN ASN 29 - HB3 HIS 80 16.31 +/- 0.36 0.028% * 0.0684% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.12, residual support = 84.8: O HN HIS 80 - HB2 HIS 80 2.73 +/- 0.03 99.992% * 99.5973% (0.65 6.12 84.82) = 100.000% kept HN GLY 76 - HB2 HIS 80 14.45 +/- 0.20 0.005% * 0.1844% (0.37 0.02 0.02) = 0.000% HN ASP- 6 - HB2 HIS 80 15.44 +/- 0.14 0.003% * 0.2183% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.76, residual support = 78.0: HN GLN 49 - HB2 HIS 80 3.13 +/- 0.16 99.993% * 99.9403% (0.77 6.76 77.96) = 100.000% kept HN ASN 29 - HB2 HIS 80 15.45 +/- 0.36 0.007% * 0.0597% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 4.95, residual support = 78.0: HB2 GLN 49 - HB3 HIS 80 3.20 +/- 0.28 90.623% * 98.4485% (0.66 4.95 77.96) = 99.988% kept HG2 GLN 49 - HB3 HIS 80 4.84 +/- 0.84 9.161% * 0.1084% (0.18 0.02 77.96) = 0.011% HG2 MET 46 - HB3 HIS 80 10.09 +/- 0.89 0.133% * 0.3978% (0.66 0.02 0.02) = 0.001% HB VAL 84 - HB3 HIS 80 11.58 +/- 0.46 0.052% * 0.3323% (0.55 0.02 0.02) = 0.000% HB3 TYR 22 - HB3 HIS 80 14.39 +/- 0.61 0.013% * 0.2882% (0.48 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 HIS 80 14.47 +/- 0.65 0.012% * 0.1366% (0.23 0.02 0.02) = 0.000% QG GLU- 94 - HB3 HIS 80 18.13 +/- 2.17 0.005% * 0.2882% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2615 (1.59, 2.60, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.364, support = 2.35, residual support = 10.5: QG2 THR 10 - HB3 HIS 80 4.43 +/- 0.11 55.546% * 44.3360% (0.68 4.38 19.55) = 53.541% kept HB3 GLN 49 - HB3 HIS 80 4.70 +/- 0.23 39.529% * 54.0343% (0.91 4.00 77.96) = 46.437% HB2 LEU 57 - HB3 HIS 80 7.96 +/- 1.07 2.629% * 0.2168% (0.73 0.02 0.02) = 0.012% HG2 ARG+ 47 - HB3 HIS 80 8.70 +/- 0.39 0.997% * 0.1752% (0.59 0.02 0.02) = 0.004% HB3 LYS+ 58 - HB3 HIS 80 9.39 +/- 0.41 0.642% * 0.2293% (0.77 0.02 0.02) = 0.003% QD LYS+ 58 - HB3 HIS 80 9.73 +/- 0.46 0.526% * 0.1642% (0.55 0.02 0.02) = 0.002% HB VAL 73 - HB3 HIS 80 12.94 +/- 0.34 0.091% * 0.0418% (0.14 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 HIS 80 17.77 +/- 0.47 0.014% * 0.2262% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 HIS 80 16.68 +/- 0.28 0.020% * 0.1113% (0.37 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 HIS 80 19.95 +/- 0.25 0.007% * 0.2684% (0.90 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 HIS 80 52.81 +/- 6.58 0.000% * 0.1966% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 4.31, residual support = 84.8: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 99.997% * 97.6173% (0.87 4.31 84.82) = 100.000% kept QG MET 18 - HB2 HIS 80 11.01 +/- 0.45 0.002% * 0.2806% (0.54 0.02 0.02) = 0.000% HB3 TYR 5 - HB2 HIS 80 14.44 +/- 0.14 0.000% * 0.4534% (0.87 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 HIS 80 16.78 +/- 1.49 0.000% * 0.4616% (0.89 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 14.97 +/- 0.39 0.000% * 0.2434% (0.47 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 16.27 +/- 0.31 0.000% * 0.2806% (0.54 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 17.77 +/- 0.34 0.000% * 0.4013% (0.77 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 19.09 +/- 2.33 0.000% * 0.2619% (0.50 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 4.97, residual support = 78.0: T HB2 GLN 49 - HB2 HIS 80 2.52 +/- 0.17 99.888% * 98.7903% (0.84 4.97 77.96) = 100.000% kept HG2 MET 46 - HB2 HIS 80 8.76 +/- 0.92 0.077% * 0.1882% (0.40 0.02 0.02) = 0.000% HB VAL 84 - HB2 HIS 80 10.06 +/- 0.54 0.029% * 0.3642% (0.77 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 HIS 80 14.61 +/- 0.54 0.003% * 0.3362% (0.71 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 HIS 80 15.45 +/- 0.53 0.002% * 0.2044% (0.43 0.02 0.02) = 0.000% QG GLU- 94 - HB2 HIS 80 16.83 +/- 2.21 0.002% * 0.1167% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.822, support = 3.97, residual support = 77.9: T HB3 GLN 49 - HB2 HIS 80 4.17 +/- 0.15 79.811% * 96.7705% (0.82 3.98 77.96) = 99.912% kept QG2 THR 10 - HB2 HIS 80 5.61 +/- 0.09 13.572% * 0.3837% (0.65 0.02 19.55) = 0.067% HG2 ARG+ 47 - HB2 HIS 80 7.07 +/- 0.36 3.530% * 0.1979% (0.33 0.02 0.02) = 0.009% HB2 LEU 57 - HB2 HIS 80 8.27 +/- 0.99 1.998% * 0.2774% (0.47 0.02 0.02) = 0.007% HB3 LYS+ 58 - HB2 HIS 80 9.63 +/- 0.43 0.554% * 0.4630% (0.78 0.02 0.02) = 0.003% QD LYS+ 58 - HB2 HIS 80 10.36 +/- 0.38 0.356% * 0.1798% (0.30 0.02 0.02) = 0.001% HB VAL 73 - HB2 HIS 80 13.19 +/- 0.37 0.082% * 0.1798% (0.30 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 HIS 80 17.02 +/- 0.45 0.018% * 0.5226% (0.88 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 HIS 80 19.52 +/- 0.27 0.008% * 0.4987% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 HIS 80 16.03 +/- 0.29 0.025% * 0.1043% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 HIS 80 16.33 +/- 0.27 0.023% * 0.1043% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 HIS 80 16.29 +/- 0.29 0.023% * 0.0814% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 HIS 80 52.29 +/- 6.65 0.000% * 0.2364% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 4.56, residual support = 40.8: HA ILE 79 - HB2 HIS 80 4.86 +/- 0.04 84.905% * 98.5282% (0.68 4.57 40.80) = 99.915% kept HA THR 10 - HB2 HIS 80 7.49 +/- 0.13 6.360% * 0.5595% (0.88 0.02 19.55) = 0.043% HA ASN 12 - HB2 HIS 80 7.35 +/- 0.12 7.152% * 0.4520% (0.71 0.02 14.41) = 0.039% HA ASP- 83 - HB2 HIS 80 9.84 +/- 0.09 1.238% * 0.1408% (0.22 0.02 0.02) = 0.002% HA ASP- 54 - HB2 HIS 80 12.21 +/- 0.42 0.345% * 0.3196% (0.50 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.31, residual support = 84.8: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 99.992% * 99.1999% (0.89 4.31 84.82) = 100.000% kept QB TYR 77 - HB3 HIS 80 8.48 +/- 0.17 0.008% * 0.3414% (0.66 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 16.92 +/- 0.56 0.000% * 0.3764% (0.73 0.02 0.02) = 0.000% T HA ARG+ 74 - HB3 HIS 80 15.15 +/- 0.38 0.000% * 0.0823% (0.16 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 3.37, residual support = 5.42: HA ILE 48 - HA ALA 81 2.99 +/- 0.14 99.975% * 99.0212% (0.57 3.37 5.42) = 100.000% kept HA GLU- 19 - HA ALA 81 12.64 +/- 0.36 0.018% * 0.7025% (0.68 0.02 0.02) = 0.000% HA ASP- 6 - HA ALA 81 14.85 +/- 0.19 0.007% * 0.2763% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.384, support = 0.409, residual support = 0.166: HB3 MET 46 - HA ALA 81 5.04 +/- 0.21 31.675% * 55.2267% (0.70 0.75 0.30) = 54.580% kept HB VAL 82 - HA ALA 81 5.00 +/- 0.63 37.686% * 37.6287% (0.16 2.32 12.98) = 44.246% HG LEU 35 - HA ALA 81 6.33 +/- 0.69 10.258% * 1.6276% (0.78 0.02 0.02) = 0.521% HB2 LEU 35 - HA ALA 81 6.11 +/- 0.25 10.236% * 1.6276% (0.78 0.02 0.02) = 0.520% QB LYS+ 32 - HA ALA 81 7.04 +/- 0.31 4.267% * 0.3250% (0.16 0.02 0.02) = 0.043% QG2 THR 10 - HA ALA 81 6.94 +/- 0.08 4.518% * 0.2878% (0.14 0.02 31.44) = 0.041% T HB2 LEU 50 - HA ALA 81 9.39 +/- 0.49 0.763% * 1.1924% (0.57 0.02 0.02) = 0.028% HG2 LYS+ 32 - HA ALA 81 10.30 +/- 0.39 0.450% * 1.3716% (0.65 0.02 0.02) = 0.019% HB3 LYS+ 58 - HA ALA 81 12.78 +/- 0.44 0.120% * 0.4250% (0.20 0.02 0.02) = 0.002% HG3 PRO 17 - HA ALA 81 16.31 +/- 0.62 0.027% * 0.2876% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2623 (0.83, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.567, support = 0.596, residual support = 2.85: QG2 ILE 9 - HA ALA 81 4.67 +/- 0.27 37.979% * 79.4805% (0.60 0.63 3.01) = 94.670% kept QG2 ILE 79 - HA ALA 81 5.10 +/- 0.46 24.002% * 3.2378% (0.77 0.02 1.40) = 2.437% QG2 VAL 39 - HA ALA 81 5.19 +/- 0.51 21.549% * 2.6450% (0.63 0.02 0.02) = 1.788% QG1 VAL 84 - HA ALA 81 6.69 +/- 1.08 5.874% * 2.3986% (0.57 0.02 0.02) = 0.442% QD1 ILE 9 - HA ALA 81 6.89 +/- 0.75 4.343% * 2.1369% (0.51 0.02 3.01) = 0.291% QG2 VAL 84 - HA ALA 81 7.84 +/- 0.59 1.887% * 3.1879% (0.76 0.02 0.02) = 0.189% QD2 LEU 61 - HA ALA 81 7.18 +/- 0.89 3.699% * 1.3580% (0.32 0.02 0.02) = 0.158% QD2 LEU 37 - HA ALA 81 10.18 +/- 0.42 0.349% * 1.0195% (0.24 0.02 0.02) = 0.011% QD1 LEU 68 - HA ALA 81 10.60 +/- 0.37 0.281% * 1.2397% (0.29 0.02 0.02) = 0.011% HG LEU 71 - HA ALA 81 14.87 +/- 0.67 0.038% * 3.2959% (0.78 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2624 (0.66, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 1.39, residual support = 5.41: QD1 ILE 48 - HA ALA 81 3.83 +/- 0.06 99.685% * 98.4004% (0.65 1.39 5.42) = 99.995% kept QD1 LEU 31 - HA ALA 81 10.04 +/- 0.28 0.315% * 1.5996% (0.74 0.02 0.02) = 0.005% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.674, support = 1.97, residual support = 3.52: QG2 VAL 39 - HA VAL 82 2.91 +/- 0.51 92.934% * 92.7537% (0.67 1.97 3.52) = 99.926% kept QG2 ILE 9 - HA VAL 82 5.51 +/- 0.22 2.897% * 0.8968% (0.64 0.02 0.02) = 0.030% QG1 VAL 84 - HA VAL 82 6.00 +/- 1.10 2.698% * 0.8521% (0.61 0.02 6.81) = 0.027% QG2 VAL 84 - HA VAL 82 7.13 +/- 0.47 0.672% * 1.1324% (0.81 0.02 6.81) = 0.009% QG2 ILE 79 - HA VAL 82 7.88 +/- 0.36 0.369% * 1.1502% (0.83 0.02 0.02) = 0.005% QD1 ILE 9 - HA VAL 82 8.20 +/- 0.38 0.292% * 0.7591% (0.55 0.02 0.02) = 0.003% QD2 LEU 61 - HA VAL 82 10.77 +/- 0.88 0.057% * 0.4824% (0.35 0.02 0.02) = 0.000% QD2 LEU 37 - HA VAL 82 10.22 +/- 0.38 0.067% * 0.3622% (0.26 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 82 13.81 +/- 0.38 0.012% * 0.4404% (0.32 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 82 19.12 +/- 0.69 0.002% * 1.1708% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 3.28, residual support = 21.1: O QG1 VAL 82 - HA VAL 82 3.21 +/- 0.01 98.337% * 98.6085% (0.55 3.28 21.15) = 99.997% kept QD1 ILE 48 - HA VAL 82 6.54 +/- 0.13 1.379% * 0.1435% (0.13 0.02 2.96) = 0.002% QD1 ILE 79 - HA VAL 82 9.26 +/- 0.68 0.195% * 0.2071% (0.19 0.02 0.02) = 0.000% QD1 LEU 57 - HA VAL 82 11.68 +/- 0.83 0.047% * 0.2071% (0.19 0.02 0.02) = 0.000% QD1 LEU 31 - HA VAL 82 12.88 +/- 0.27 0.024% * 0.2319% (0.21 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 82 13.84 +/- 0.43 0.016% * 0.2319% (0.21 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 20.70 +/- 0.21 0.001% * 0.2071% (0.19 0.02 0.02) = 0.000% QG1 VAL 4 - HA VAL 82 20.45 +/- 0.24 0.001% * 0.1629% (0.15 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2628 (0.68, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (5.23, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (2.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2631 (2.83, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2632 (5.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 2.65, residual support = 13.0: O HN VAL 82 - HA ALA 81 2.19 +/- 0.00 99.969% * 96.8468% (0.60 2.65 12.98) = 100.000% kept HN LEU 61 - HA ALA 81 8.63 +/- 0.31 0.027% * 0.9359% (0.77 0.02 0.02) = 0.000% HN LEU 57 - HA ALA 81 13.66 +/- 0.43 0.002% * 0.9032% (0.74 0.02 0.02) = 0.000% HN GLU- 19 - HA ALA 81 13.07 +/- 0.28 0.002% * 0.3926% (0.32 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 28.94 +/- 1.23 0.000% * 0.9215% (0.76 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 0.0179, residual support = 0.0179: HN VAL 84 - HA ALA 81 7.45 +/- 0.15 82.341% * 52.1659% (0.68 0.02 0.02) = 89.323% kept HN THR 85 - HA ALA 81 9.66 +/- 0.12 17.331% * 29.2726% (0.38 0.02 0.02) = 10.550% HN SER 67 - HA ALA 81 18.74 +/- 0.47 0.329% * 18.5616% (0.24 0.02 0.02) = 0.127% Distance limit 5.49 A violated in 20 structures by 1.96 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 2.84, residual support = 5.68: HN ARG+ 47 - HA ALA 81 3.85 +/- 0.12 100.000% *100.0000% (0.78 2.84 5.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 4.5, residual support = 10.5: HN GLN 49 - HA ALA 81 4.34 +/- 0.12 99.889% * 99.8302% (0.57 4.50 10.53) = 100.000% kept HN ASN 29 - HA ALA 81 13.53 +/- 0.35 0.111% * 0.1698% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.74, residual support = 21.1: O HN VAL 82 - HA VAL 82 2.89 +/- 0.01 99.973% * 98.3569% (0.80 3.74 21.15) = 100.000% kept HN LEU 61 - HA VAL 82 12.60 +/- 0.31 0.015% * 0.5445% (0.83 0.02 0.02) = 0.000% HN LEU 57 - HA VAL 82 16.46 +/- 0.51 0.003% * 0.4245% (0.64 0.02 0.02) = 0.000% HN GLU- 19 - HA VAL 82 13.69 +/- 0.33 0.009% * 0.1237% (0.19 0.02 0.02) = 0.000% HN MET 1 - HA VAL 82 32.40 +/- 1.35 0.000% * 0.5505% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 3.5, residual support = 14.6: O HN ASP- 83 - HA VAL 82 2.43 +/- 0.03 99.547% * 95.9477% (0.73 3.50 14.64) = 99.999% kept HN VAL 39 - HA VAL 82 7.16 +/- 0.46 0.168% * 0.4836% (0.64 0.02 3.52) = 0.001% HN THR 11 - HA VAL 82 6.83 +/- 0.31 0.211% * 0.1578% (0.21 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 82 8.34 +/- 0.74 0.071% * 0.3329% (0.44 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 18.08 +/- 3.06 0.001% * 0.5489% (0.73 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 16.92 +/- 0.56 0.001% * 0.5986% (0.80 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 82 17.86 +/- 0.45 0.001% * 0.5285% (0.70 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 19.42 +/- 3.39 0.001% * 0.1108% (0.15 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 82 24.92 +/- 4.85 0.000% * 0.3329% (0.44 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 26.61 +/- 0.20 0.000% * 0.4094% (0.55 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 44.27 +/- 5.56 0.000% * 0.5489% (0.73 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2640 (8.62, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (8.33, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (8.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (8.62, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (6.99, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2645 (7.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2646 (4.82, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 34.9: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 99.996% * 99.0961% (0.76 3.00 34.92) = 100.000% kept HB3 TYR 100 - HB3 ASP- 83 13.32 +/- 2.89 0.001% * 0.4312% (0.50 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 90 10.41 +/- 0.65 0.002% * 0.1384% (0.16 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 18.88 +/- 3.34 0.000% * 0.0903% (0.10 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 24.51 +/- 0.64 0.000% * 0.1476% (0.17 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 33.93 +/- 2.81 0.000% * 0.0963% (0.11 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 34.9: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 99.997% * 99.2168% (0.75 3.00 34.92) = 100.000% kept T HB3 ASP- 90 - HB2 ASP- 83 10.41 +/- 0.65 0.002% * 0.3025% (0.34 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 14.60 +/- 0.65 0.000% * 0.1041% (0.12 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 20.24 +/- 0.73 0.000% * 0.1683% (0.19 0.02 0.02) = 0.000% T HB3 ASP- 54 - HB2 ASP- 83 24.51 +/- 0.64 0.000% * 0.2083% (0.24 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.83, residual support = 33.0: O T HA ASP- 83 - HB3 ASP- 83 2.66 +/- 0.26 66.201% * 88.4565% (0.64 3.00 34.92) = 94.496% kept O HA ASP- 54 - HB3 ASP- 54 2.99 +/- 0.06 33.745% * 10.1068% (0.08 2.63 34.23) = 5.504% HA ASP- 83 - HB3 ASP- 90 9.65 +/- 0.58 0.031% * 0.1235% (0.13 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 15.50 +/- 0.36 0.002% * 0.3165% (0.34 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 11.51 +/- 0.31 0.011% * 0.0487% (0.05 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.80 +/- 0.43 0.002% * 0.2179% (0.24 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 14.86 +/- 0.97 0.003% * 0.0663% (0.07 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 14.19 +/- 0.67 0.003% * 0.0457% (0.05 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 15.69 +/- 0.18 0.002% * 0.0707% (0.08 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 22.74 +/- 0.53 0.000% * 0.3437% (0.37 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 17.99 +/- 0.73 0.001% * 0.0720% (0.08 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 22.82 +/- 0.52 0.000% * 0.1318% (0.14 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 34.9: O T HA ASP- 83 - HB2 ASP- 83 2.49 +/- 0.15 99.992% * 98.5929% (0.75 3.00 34.92) = 100.000% kept HA THR 10 - HB2 ASP- 83 12.89 +/- 0.73 0.006% * 0.2757% (0.31 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASP- 83 15.03 +/- 0.52 0.002% * 0.5125% (0.58 0.02 0.02) = 0.000% HA ASP- 54 - HB2 ASP- 83 23.10 +/- 0.65 0.000% * 0.6190% (0.70 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 3.43, residual support = 34.9: O HN ASP- 83 - HB2 ASP- 83 3.19 +/- 0.44 97.870% * 96.2004% (0.76 3.43 34.92) = 99.990% kept HN ASN 88 - HB2 ASP- 83 7.08 +/- 0.90 1.577% * 0.4680% (0.64 0.02 4.17) = 0.008% HN VAL 39 - HB2 ASP- 83 8.13 +/- 0.83 0.440% * 0.2512% (0.34 0.02 6.45) = 0.001% HN GLU- 101 - HB2 ASP- 83 14.72 +/- 3.25 0.061% * 0.5603% (0.76 0.02 0.02) = 0.000% HN THR 11 - HB2 ASP- 83 11.62 +/- 0.72 0.045% * 0.2948% (0.40 0.02 0.02) = 0.000% HN ASP- 105 - HB2 ASP- 83 23.00 +/- 4.64 0.004% * 0.4680% (0.64 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 19.75 +/- 0.52 0.002% * 0.2948% (0.40 0.02 0.02) = 0.000% HN GLN 56 - HB2 ASP- 83 21.45 +/- 0.53 0.001% * 0.3849% (0.52 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 30.19 +/- 0.65 0.000% * 0.5172% (0.70 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 42.41 +/- 5.55 0.000% * 0.5603% (0.76 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 1.94, residual support = 7.82: HN THR 85 - HB2 ASP- 83 3.68 +/- 0.80 62.482% * 46.8750% (0.76 3.12 12.59) = 62.073% kept HN VAL 84 - HB2 ASP- 83 4.03 +/- 0.40 33.724% * 53.0582% (0.61 4.41 17.16) = 37.922% HN VAL 82 - HB2 ASP- 83 6.42 +/- 0.41 3.794% * 0.0668% (0.17 0.02 14.64) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.769, support = 3.46, residual support = 34.9: O HN ASP- 83 - HB3 ASP- 83 2.74 +/- 0.40 83.091% * 94.4543% (0.77 3.46 34.92) = 99.979% kept HN GLN 56 - HB3 ASP- 54 3.93 +/- 0.36 14.071% * 0.0839% (0.12 0.02 5.63) = 0.015% HN ASN 88 - HB3 ASP- 83 6.94 +/- 0.77 0.495% * 0.4564% (0.64 0.02 4.17) = 0.003% HN ASN 88 - HB3 ASP- 90 5.85 +/- 0.93 1.835% * 0.0956% (0.13 0.02 1.79) = 0.002% HN VAL 39 - HB3 ASP- 83 7.94 +/- 0.85 0.207% * 0.2450% (0.34 0.02 6.45) = 0.001% HN ASP- 83 - HB3 ASP- 90 8.08 +/- 0.63 0.186% * 0.1145% (0.16 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 83 14.97 +/- 3.45 0.011% * 0.5464% (0.77 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 83 11.10 +/- 0.57 0.018% * 0.2875% (0.40 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 90 9.20 +/- 0.81 0.072% * 0.0602% (0.08 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 15.26 +/- 0.90 0.004% * 0.0642% (0.09 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 83 23.19 +/- 4.46 0.001% * 0.4564% (0.64 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 19.87 +/- 0.87 0.001% * 0.2875% (0.40 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 15.56 +/- 0.94 0.003% * 0.0513% (0.07 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 16.27 +/- 0.87 0.002% * 0.0786% (0.11 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 21.19 +/- 0.60 0.000% * 0.3753% (0.53 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 90 20.40 +/- 4.09 0.001% * 0.1145% (0.16 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 26.28 +/- 7.29 0.001% * 0.0956% (0.13 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 21.69 +/- 0.63 0.000% * 0.1221% (0.17 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 22.33 +/- 0.77 0.000% * 0.1127% (0.16 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 30.03 +/- 0.74 0.000% * 0.5044% (0.71 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 23.91 +/- 1.05 0.000% * 0.1020% (0.14 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 21.98 +/- 0.47 0.000% * 0.0642% (0.09 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 23.56 +/- 0.75 0.000% * 0.0547% (0.08 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 23.90 +/- 0.90 0.000% * 0.0602% (0.08 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 42.65 +/- 5.13 0.000% * 0.5464% (0.77 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 32.31 +/- 0.63 0.000% * 0.1057% (0.15 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 35.44 +/- 2.58 0.000% * 0.1221% (0.17 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 39.32 +/- 6.06 0.000% * 0.1020% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 44.30 +/- 8.22 0.000% * 0.1145% (0.16 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 54 55.95 +/- 8.42 0.000% * 0.1221% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.417, support = 2.4, residual support = 9.39: HN VAL 84 - HB3 ASP- 83 4.32 +/- 0.31 42.836% * 61.2472% (0.76 4.39 17.16) = 54.746% kept HN THR 85 - HB3 ASP- 83 4.13 +/- 0.63 56.290% * 38.5263% (0.67 3.16 12.59) = 45.253% HN VAL 84 - HB3 ASP- 90 9.06 +/- 0.58 0.560% * 0.0585% (0.16 0.02 0.02) = 0.001% HN THR 85 - HB3 ASP- 90 9.96 +/- 0.57 0.310% * 0.0512% (0.14 0.02 0.02) = 0.000% HN VAL 84 - HB3 ASP- 54 22.89 +/- 0.48 0.002% * 0.0623% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 25.12 +/- 0.50 0.001% * 0.0546% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.592, support = 2.72, residual support = 23.9: O HN VAL 84 - HA VAL 84 2.88 +/- 0.03 69.893% * 46.4533% (0.89 4.07 35.78) = 66.821% kept O HN THR 85 - HA VAL 84 3.34 +/- 0.19 30.107% * 53.5467% (0.93 4.49 14.52) = 33.179% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2656 (0.85, 4.17, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 1.54, residual support = 20.9: O QG1 VAL 84 - HA VAL 84 2.67 +/- 0.26 58.080% * 48.9094% (0.93 2.64 35.78) = 58.414% kept O QG2 VAL 84 - HA VAL 84 2.84 +/- 0.50 41.744% * 48.4425% (0.70 3.48 35.78) = 41.584% QG2 VAL 39 - HA VAL 84 7.06 +/- 0.39 0.155% * 0.3544% (0.89 0.02 0.02) = 0.001% QG2 ILE 9 - HA VAL 84 10.99 +/- 0.21 0.010% * 0.3632% (0.91 0.02 0.02) = 0.000% QG2 ILE 79 - HA VAL 84 12.54 +/- 0.44 0.004% * 0.2637% (0.66 0.02 0.02) = 0.000% QD1 ILE 9 - HA VAL 84 13.63 +/- 0.43 0.003% * 0.3805% (0.95 0.02 0.02) = 0.000% T QD2 LEU 37 - HA VAL 84 14.35 +/- 0.78 0.002% * 0.3443% (0.86 0.02 0.02) = 0.000% QD1 LEU 50 - HA VAL 84 16.28 +/- 0.48 0.001% * 0.2328% (0.58 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 84 17.67 +/- 0.51 0.001% * 0.3632% (0.91 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 16.88 +/- 0.52 0.001% * 0.1441% (0.36 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 22.09 +/- 0.88 0.000% * 0.2020% (0.50 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2658 (0.68, 4.17, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.505, support = 1.74, residual support = 6.81: QG1 VAL 82 - HA VAL 84 3.81 +/- 0.11 98.885% * 97.4376% (0.50 1.74 6.81) = 99.995% kept QD1 ILE 48 - HA VAL 84 8.57 +/- 0.73 0.877% * 0.4747% (0.21 0.02 0.02) = 0.004% QD1 LEU 57 - HA VAL 84 11.54 +/- 0.79 0.144% * 0.3290% (0.15 0.02 0.02) = 0.000% QD1 ILE 79 - HA VAL 84 12.93 +/- 0.78 0.071% * 0.3290% (0.15 0.02 0.02) = 0.000% QD1 LEU 31 - HA VAL 84 17.16 +/- 0.33 0.012% * 0.7273% (0.33 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 84 17.66 +/- 0.51 0.010% * 0.3734% (0.17 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 84 25.44 +/- 0.24 0.001% * 0.3290% (0.15 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2659 (0.97, 2.26, 31.51 ppm): 4 chemical-shift based assignments, quality = 0.238, support = 0.0144, residual support = 0.0144: QG2 THR 41 - HB VAL 84 7.20 +/- 2.23 81.089% * 22.7888% (0.33 0.02 0.02) = 71.992% kept QG2 VAL 43 - HB VAL 84 9.46 +/- 0.99 17.103% * 39.9846% (0.58 0.02 0.02) = 26.642% HG LEU 57 - HB VAL 84 14.01 +/- 0.75 1.770% * 19.4194% (0.28 0.02 0.02) = 1.339% HG3 ARG+ 74 - HB VAL 84 26.22 +/- 1.23 0.038% * 17.8072% (0.26 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 15 structures by 1.77 A, eliminated. Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.35, support = 2.08, residual support = 20.7: O QG1 VAL 84 - HB VAL 84 2.13 +/- 0.01 50.077% * 56.4302% (0.61 3.60 35.78) = 57.811% kept O QG2 VAL 84 - HB VAL 84 2.13 +/- 0.01 49.895% * 41.3319% (0.46 3.51 35.78) = 42.189% QG2 VAL 39 - HB VAL 84 7.89 +/- 0.72 0.023% * 0.2995% (0.58 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 11.45 +/- 0.56 0.002% * 0.3069% (0.59 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 12.46 +/- 0.78 0.001% * 0.2229% (0.43 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.96 +/- 0.83 0.001% * 0.3216% (0.62 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 14.75 +/- 1.08 0.001% * 0.2910% (0.56 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 15.57 +/- 0.80 0.000% * 0.1968% (0.38 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 17.08 +/- 1.13 0.000% * 0.3069% (0.59 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 16.55 +/- 0.84 0.000% * 0.1218% (0.24 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 20.82 +/- 1.50 0.000% * 0.1707% (0.33 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2661 (0.83, 2.26, 31.51 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 2.16, residual support = 22.0: O QG2 VAL 84 - HB VAL 84 2.13 +/- 0.01 49.894% * 60.4243% (0.50 3.51 35.78) = 61.472% kept O QG1 VAL 84 - HB VAL 84 2.13 +/- 0.01 50.076% * 37.7331% (0.31 3.60 35.78) = 38.528% QG2 VAL 39 - HB VAL 84 7.89 +/- 0.72 0.023% * 0.2435% (0.36 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 84 11.74 +/- 1.32 0.002% * 0.2783% (0.41 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 11.45 +/- 0.56 0.002% * 0.2263% (0.33 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 12.46 +/- 0.78 0.001% * 0.3593% (0.52 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 13.96 +/- 0.83 0.001% * 0.1768% (0.26 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 14.75 +/- 1.08 0.001% * 0.0664% (0.10 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 20.82 +/- 1.50 0.000% * 0.4069% (0.59 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 17.08 +/- 1.13 0.000% * 0.0851% (0.12 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 1.74, residual support = 6.81: QG1 VAL 82 - HB VAL 84 4.43 +/- 0.18 99.068% * 97.5151% (0.48 1.74 6.81) = 99.996% kept QD1 LEU 57 - HB VAL 84 10.51 +/- 0.64 0.618% * 0.4534% (0.19 0.02 0.02) = 0.003% QD1 ILE 79 - HB VAL 84 12.41 +/- 1.12 0.241% * 0.4534% (0.19 0.02 0.02) = 0.001% QG2 VAL 73 - HB VAL 84 17.07 +/- 0.84 0.031% * 0.5011% (0.21 0.02 0.02) = 0.000% QD1 LEU 31 - HB VAL 84 16.76 +/- 0.98 0.035% * 0.2573% (0.11 0.02 0.02) = 0.000% QG2 VAL 4 - HB VAL 84 25.17 +/- 0.81 0.003% * 0.4534% (0.19 0.02 0.02) = 0.000% QG1 VAL 4 - HB VAL 84 24.94 +/- 0.85 0.003% * 0.3663% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2663 (3.87, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (3.87, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 4.08, residual support = 35.7: O HN VAL 84 - HB VAL 84 3.08 +/- 0.67 85.414% * 99.0887% (0.43 4.08 35.78) = 99.885% kept HN THR 85 - HB VAL 84 4.27 +/- 0.41 13.887% * 0.6931% (0.62 0.02 14.52) = 0.114% HN VAL 82 - HB VAL 84 6.96 +/- 0.77 0.699% * 0.2182% (0.19 0.02 6.81) = 0.002% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2666 (8.64, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.64, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2668 (9.06, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2669 (3.87, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (4.21, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2671 (8.20, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2672 (8.64, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1684 with multiple volume contributions : 0 eliminated by violation filter : 157 Peaks: selected : 2499 without assignment : 645 with assignment : 1854 with unique assignment : 1854 with multiple assignment : 0 with reference assignment : 372 with identical reference assignment : 285 with compatible reference assignment : 0 with incompatible reference assignment : 25 with additional reference assignment : 62 with additional assignment : 1544 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 4.4 HG LEU 31 8.3 QD1 LEU 31 3.0 HE2 LYS+ 32 2.9 QG1 VAL 38 2.6 QG2 VAL 38 3.0 HG2 ARG+ 47 3.1 HG3 ARG+ 47 4.2 HA GLN 49 3.0 HG LEU 50 4.0 QD1 LEU 50 12.4 HA GLU- 60 7.9 HG2 GLU- 60 3.7 HA VAL 73 3.9 QG1 VAL 73 2.8 HG3 ARG+ 78 2.6 HB2 ASP- 83 2.8 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 4.89, residual support = 51.7: HA TYR 100 - QD TYR 100 2.77 +/- 0.28 98.604% * 97.2162% (0.31 4.89 51.74) = 99.997% kept HA ASP- 105 - QD TYR 107 6.41 +/- 0.81 1.140% * 0.1551% (0.12 0.02 0.02) = 0.002% HA THR 41 - QD TYR 100 11.46 +/- 3.50 0.231% * 0.2257% (0.18 0.02 0.02) = 0.001% HA ASP- 105 - QD TYR 100 13.71 +/- 1.89 0.016% * 0.5777% (0.45 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 107 14.64 +/- 1.14 0.006% * 0.1551% (0.12 0.02 0.02) = 0.000% HB THR 10 - QD TYR 100 21.61 +/- 3.16 0.001% * 0.7295% (0.57 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 19.57 +/- 2.72 0.002% * 0.1068% (0.08 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 31.58 +/- 3.80 0.000% * 0.5777% (0.45 0.02 0.02) = 0.000% HA THR 41 - QD TYR 107 26.05 +/- 4.39 0.000% * 0.0606% (0.05 0.02 0.02) = 0.000% HB THR 10 - QD TYR 107 30.89 +/- 5.84 0.000% * 0.1958% (0.15 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) Peak 42 (4.43, 7.08, 133.34 ppm): 18 chemical-shift based assignments, quality = 0.726, support = 4.85, residual support = 51.4: HA TYR 107 - QD TYR 107 2.61 +/- 0.32 96.543% * 96.9537% (0.73 4.85 51.43) = 99.998% kept HA MET 102 - QD TYR 100 5.76 +/- 1.30 3.152% * 0.0554% (0.10 0.02 0.02) = 0.002% HA SER 103 - QD TYR 100 8.46 +/- 1.48 0.191% * 0.1014% (0.18 0.02 0.02) = 0.000% HA SER 103 - QD TYR 107 12.31 +/- 1.36 0.020% * 0.3779% (0.69 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 13.01 +/- 3.95 0.081% * 0.0607% (0.11 0.02 0.02) = 0.000% HA MET 102 - QD TYR 107 14.83 +/- 1.70 0.005% * 0.2065% (0.38 0.02 0.02) = 0.000% HA ASP- 30 - QD TYR 100 21.71 +/- 5.66 0.004% * 0.1397% (0.25 0.02 0.02) = 0.000% HA SER 113 - QD TYR 107 17.67 +/- 1.11 0.001% * 0.3115% (0.57 0.02 0.02) = 0.000% HA TYR 107 - QD TYR 100 19.10 +/- 2.42 0.001% * 0.1072% (0.19 0.02 0.02) = 0.000% HB THR 42 - QD TYR 107 27.60 +/- 6.04 0.000% * 0.2262% (0.41 0.02 0.02) = 0.000% HA ASP- 30 - QD TYR 107 33.76 +/- 7.68 0.000% * 0.5204% (0.95 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 100 28.31 +/- 3.40 0.000% * 0.1324% (0.24 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 26.18 +/- 4.35 0.000% * 0.0259% (0.05 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 37.30 +/- 5.49 0.000% * 0.4934% (0.90 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 37.17 +/- 7.62 0.000% * 0.0963% (0.18 0.02 0.02) = 0.000% HA SER 113 - QD TYR 100 34.41 +/- 4.07 0.000% * 0.0836% (0.15 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 28.63 +/- 2.98 0.000% * 0.0228% (0.04 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 37.52 +/- 7.20 0.000% * 0.0849% (0.15 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 2.4, residual support = 51.7: HA TYR 100 - QE TYR 100 4.62 +/- 0.21 93.362% * 92.9318% (0.25 2.40 51.74) = 99.942% kept HA ASP- 105 - QE TYR 107 7.89 +/- 1.08 5.834% * 0.6722% (0.22 0.02 0.02) = 0.045% HA ASP- 105 - QE TYR 100 14.20 +/- 3.01 0.624% * 1.6352% (0.53 0.02 0.02) = 0.012% HA ASP- 112 - QE TYR 107 14.76 +/- 1.71 0.126% * 0.6722% (0.22 0.02 0.02) = 0.001% HB THR 10 - QE TYR 100 22.12 +/- 4.20 0.018% * 1.5129% (0.49 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 107 20.50 +/- 3.14 0.033% * 0.3186% (0.10 0.02 0.02) = 0.000% HA ASP- 112 - QE TYR 100 31.88 +/- 4.39 0.001% * 1.6352% (0.53 0.02 0.02) = 0.000% HB THR 10 - QE TYR 107 31.50 +/- 6.13 0.002% * 0.6219% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.23, residual support = 116.0: T HA TYR 5 - QE TYR 5 4.22 +/- 0.05 99.096% * 99.7981% (0.76 3.23 115.98) = 99.998% kept HA LYS+ 21 - QE TYR 5 9.25 +/- 0.15 0.904% * 0.2019% (0.25 0.02 3.47) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 0.0196, residual support = 0.0196: HA GLN 49 - QE TYR 5 12.37 +/- 0.51 95.767% * 68.5680% (0.90 0.02 0.02) = 98.014% kept HA ASN 12 - QE TYR 5 20.82 +/- 0.40 4.233% * 31.4320% (0.41 0.02 0.02) = 1.986% Distance limit 5.50 A violated in 20 structures by 6.87 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 2.54, residual support = 20.6: HA LYS+ 69 - QE TYR 5 1.97 +/- 0.12 99.211% * 94.1425% (0.57 2.54 20.58) = 99.995% kept HB2 SER 67 - QE TYR 5 5.68 +/- 0.61 0.200% * 1.2374% (0.95 0.02 0.02) = 0.003% HA ASP- 75 - QE TYR 5 4.98 +/- 0.20 0.440% * 0.2589% (0.20 0.02 62.48) = 0.001% HA VAL 4 - QE TYR 5 5.96 +/- 0.17 0.139% * 0.7406% (0.57 0.02 29.33) = 0.001% HA LYS+ 66 - QE TYR 5 10.14 +/- 0.39 0.006% * 0.8462% (0.65 0.02 0.02) = 0.000% HA ALA 65 - QE TYR 5 13.16 +/- 0.30 0.001% * 1.2965% (0.99 0.02 0.02) = 0.000% HA ASN 29 - QE TYR 5 13.12 +/- 0.32 0.001% * 0.9499% (0.73 0.02 0.02) = 0.000% HA LYS+ 58 - QE TYR 5 12.48 +/- 0.62 0.002% * 0.3262% (0.25 0.02 0.02) = 0.000% HA ARG+ 110 - QE TYR 5 47.60 +/- 6.90 0.000% * 0.2018% (0.15 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.193, support = 6.29, residual support = 62.1: T HA ASP- 75 - QD TYR 5 3.51 +/- 0.16 62.753% * 92.8126% (0.19 6.32 62.48) = 99.447% kept HA LYS+ 69 - QD TYR 5 4.27 +/- 0.11 19.908% * 0.8397% (0.55 0.02 20.58) = 0.285% HA VAL 4 - QD TYR 5 4.47 +/- 0.14 15.201% * 0.8397% (0.55 0.02 29.33) = 0.218% HB2 SER 67 - QD TYR 5 6.34 +/- 0.46 1.992% * 1.4030% (0.93 0.02 0.02) = 0.048% HA LYS+ 66 - QD TYR 5 11.00 +/- 0.28 0.067% * 0.9594% (0.63 0.02 0.02) = 0.001% HA ASN 29 - QD TYR 5 12.26 +/- 0.25 0.035% * 1.0770% (0.71 0.02 0.02) = 0.001% HA ALA 65 - QD TYR 5 13.62 +/- 0.20 0.019% * 1.4700% (0.97 0.02 0.02) = 0.000% HA LYS+ 58 - QD TYR 5 13.05 +/- 0.39 0.025% * 0.3698% (0.24 0.02 0.02) = 0.000% HA ARG+ 110 - QD TYR 5 46.25 +/- 6.46 0.000% * 0.2288% (0.15 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.31, residual support = 116.0: T HA TYR 5 - QD TYR 5 1.82 +/- 0.06 99.970% * 99.8773% (0.75 5.31 115.98) = 100.000% kept HA LYS+ 21 - QD TYR 5 7.06 +/- 0.14 0.030% * 0.1227% (0.24 0.02 3.47) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 2.96, residual support = 43.6: T HA ALA 24 - QD TYR 5 2.40 +/- 0.29 99.989% * 97.1722% (0.24 2.96 43.57) = 100.000% kept HA LYS+ 32 - QD TYR 5 11.36 +/- 0.21 0.011% * 2.0143% (0.75 0.02 0.02) = 0.000% HD3 PRO 17 - QD TYR 5 18.97 +/- 0.52 0.001% * 0.8135% (0.30 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 5.15, residual support = 25.8: T HA ARG+ 74 - QD TYR 5 3.60 +/- 0.30 85.756% * 99.8076% (0.78 5.15 25.81) = 99.983% kept QB TYR 77 - QD TYR 5 5.37 +/- 0.24 9.410% * 0.1077% (0.22 0.02 0.02) = 0.012% HD2 ARG+ 74 - QD TYR 5 6.10 +/- 0.65 4.834% * 0.0847% (0.17 0.02 25.81) = 0.005% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 5.31, residual support = 116.0: O T HB2 TYR 5 - QD TYR 5 2.58 +/- 0.12 99.666% * 98.6361% (0.52 5.31 115.98) = 99.999% kept HB2 ASP- 6 - QD TYR 5 6.72 +/- 0.25 0.331% * 0.3163% (0.44 0.02 53.90) = 0.001% HG2 GLU- 36 - QD TYR 5 15.64 +/- 0.79 0.002% * 0.7040% (0.98 0.02 0.02) = 0.000% QB ASN 88 - QD TYR 5 21.20 +/- 0.66 0.000% * 0.3435% (0.48 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 7.14, residual support = 62.4: T HB3 ASP- 75 - QD TYR 5 2.89 +/- 0.50 41.596% * 97.8669% (0.67 7.16 62.48) = 99.838% kept O T HB3 TYR 5 - QD TYR 5 2.66 +/- 0.09 57.774% * 0.1107% (0.27 0.02 115.98) = 0.157% HB3 ASP- 6 - QD TYR 5 5.78 +/- 0.46 0.579% * 0.3676% (0.90 0.02 53.90) = 0.005% HB3 ASP- 70 - QD TYR 5 8.97 +/- 0.29 0.039% * 0.1938% (0.48 0.02 1.50) = 0.000% QB ASN 29 - QD TYR 5 11.87 +/- 0.27 0.007% * 0.3843% (0.95 0.02 0.02) = 0.000% T HB3 HIS 80 - QD TYR 5 13.57 +/- 0.30 0.003% * 0.1938% (0.48 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD TYR 5 14.33 +/- 0.94 0.002% * 0.1637% (0.40 0.02 0.02) = 0.000% QE LYS+ 99 - QD TYR 5 25.36 +/- 3.53 0.000% * 0.3767% (0.93 0.02 0.02) = 0.000% QB MET 102 - QD TYR 5 27.75 +/- 3.86 0.000% * 0.1785% (0.44 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 27.95 +/- 1.75 0.000% * 0.1637% (0.40 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 54 (2.21, 6.72, 130.50 ppm): 14 chemical-shift based assignments, quality = 0.244, support = 4.88, residual support = 51.8: T HB2 LEU 68 - QD TYR 5 2.92 +/- 0.39 85.136% * 91.5327% (0.24 4.89 51.84) = 99.899% kept HG LEU 68 - QD TYR 5 4.07 +/- 0.30 12.354% * 0.5124% (0.33 0.02 51.84) = 0.081% HB2 MET 26 - QD TYR 5 6.00 +/- 0.33 1.401% * 0.5124% (0.33 0.02 0.02) = 0.009% HG2 PRO 23 - QD TYR 5 8.13 +/- 0.15 0.217% * 1.4210% (0.93 0.02 3.82) = 0.004% HG2 GLU- 3 - QD TYR 5 7.57 +/- 0.99 0.435% * 0.6176% (0.40 0.02 0.02) = 0.003% HG3 GLU- 3 - QD TYR 5 7.29 +/- 0.50 0.427% * 0.6176% (0.40 0.02 0.02) = 0.003% HG2 GLN 49 - QD TYR 5 14.31 +/- 0.42 0.008% * 1.1480% (0.75 0.02 0.02) = 0.000% HG3 GLU- 19 - QD TYR 5 12.64 +/- 0.77 0.015% * 0.3746% (0.24 0.02 0.02) = 0.000% HG3 GLU- 36 - QD TYR 5 17.02 +/- 0.64 0.003% * 1.3867% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QD TYR 5 16.93 +/- 0.39 0.003% * 0.3344% (0.22 0.02 0.02) = 0.000% QG GLU- 89 - QD TYR 5 22.53 +/- 0.56 0.000% * 0.5124% (0.33 0.02 0.02) = 0.000% QG GLU- 94 - QD TYR 5 25.85 +/- 2.51 0.000% * 0.5638% (0.37 0.02 0.02) = 0.000% QG GLU- 98 - QD TYR 5 26.76 +/- 2.59 0.000% * 0.2033% (0.13 0.02 0.02) = 0.000% QG GLU- 101 - QD TYR 5 28.27 +/- 3.47 0.000% * 0.2631% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 55 (1.88, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.785, support = 1.84, residual support = 20.6: HB2 LYS+ 69 - QD TYR 5 4.94 +/- 0.25 97.573% * 92.6043% (0.78 1.84 20.58) = 99.988% kept HB2 LYS+ 58 - QD TYR 5 11.16 +/- 0.42 0.777% * 0.6110% (0.48 0.02 0.02) = 0.005% QB LYS+ 32 - QD TYR 5 10.58 +/- 0.17 1.051% * 0.2198% (0.17 0.02 0.02) = 0.003% QB GLU- 60 - QD TYR 5 14.06 +/- 0.30 0.188% * 0.9593% (0.75 0.02 0.02) = 0.002% HB3 LYS+ 33 - QD TYR 5 13.44 +/- 0.27 0.251% * 0.3490% (0.27 0.02 0.02) = 0.001% HB VAL 39 - QD TYR 5 17.07 +/- 0.31 0.059% * 1.2441% (0.97 0.02 0.02) = 0.001% HG3 PRO 17 - QD TYR 5 18.13 +/- 0.79 0.045% * 0.2484% (0.19 0.02 0.02) = 0.000% QB GLU- 89 - QD TYR 5 24.04 +/- 0.51 0.008% * 1.2114% (0.95 0.02 0.02) = 0.000% HB VAL 82 - QD TYR 5 18.34 +/- 0.81 0.040% * 0.2198% (0.17 0.02 0.02) = 0.000% QB GLU- 98 - QD TYR 5 26.62 +/- 2.58 0.005% * 1.2441% (0.97 0.02 0.02) = 0.000% QB GLU- 101 - QD TYR 5 27.88 +/- 3.36 0.004% * 1.0888% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.712, support = 3.37, residual support = 35.3: HB VAL 73 - QD TYR 5 2.68 +/- 0.48 96.781% * 93.2522% (0.71 3.37 35.28) = 99.987% kept HG LEU 7 - QD TYR 5 5.05 +/- 0.45 2.502% * 0.3137% (0.40 0.02 5.92) = 0.009% HB2 LEU 7 - QD TYR 5 6.73 +/- 0.17 0.608% * 0.4628% (0.59 0.02 5.92) = 0.003% HB3 LYS+ 58 - QD TYR 5 10.72 +/- 0.43 0.032% * 0.7504% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD TYR 5 11.56 +/- 0.82 0.029% * 0.7218% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 10.85 +/- 0.21 0.031% * 0.4815% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD TYR 5 12.59 +/- 0.25 0.014% * 0.6843% (0.88 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD TYR 5 17.17 +/- 0.48 0.002% * 0.7630% (0.98 0.02 0.02) = 0.000% QD LYS+ 92 - QD TYR 5 24.15 +/- 1.55 0.000% * 0.7363% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD TYR 5 25.77 +/- 3.41 0.000% * 0.1903% (0.24 0.02 0.02) = 0.000% QD LYS+ 119 - QD TYR 5 64.09 +/- 6.22 0.000% * 0.6618% (0.85 0.02 0.02) = 0.000% QD LYS+ 120 - QD TYR 5 67.60 +/- 6.23 0.000% * 0.7218% (0.93 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 5 60.51 +/- 6.13 0.000% * 0.2603% (0.33 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.516, support = 4.89, residual support = 51.8: T HB3 LEU 68 - QD TYR 5 2.32 +/- 0.22 95.678% * 97.2631% (0.52 4.89 51.84) = 99.984% kept QG2 THR 2 - QD TYR 5 5.41 +/- 1.36 3.014% * 0.2839% (0.37 0.02 0.02) = 0.009% HG2 ARG+ 74 - QD TYR 5 5.19 +/- 0.83 1.252% * 0.4894% (0.63 0.02 25.81) = 0.007% HB3 LYS+ 20 - QD TYR 5 8.96 +/- 0.21 0.033% * 0.1886% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 78 - QD TYR 5 11.42 +/- 0.38 0.009% * 0.3980% (0.52 0.02 0.02) = 0.000% QG2 THR 10 - QD TYR 5 10.85 +/- 0.21 0.011% * 0.2960% (0.38 0.02 0.02) = 0.000% HB3 LEU 57 - QD TYR 5 15.83 +/- 0.62 0.001% * 0.3110% (0.40 0.02 0.02) = 0.000% QG2 THR 14 - QD TYR 5 16.36 +/- 1.24 0.001% * 0.3110% (0.40 0.02 0.02) = 0.000% QG2 THR 111 - QD TYR 5 40.80 +/- 5.98 0.000% * 0.4589% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 58 (0.87, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.475, support = 6.07, residual support = 51.6: QD1 LEU 68 - QD TYR 5 3.38 +/- 0.27 59.821% * 97.0639% (0.48 6.10 51.84) = 99.561% kept QD1 LEU 7 - QD TYR 5 3.69 +/- 0.19 35.538% * 0.6483% (0.97 0.02 5.92) = 0.395% T QD1 LEU 50 - QD TYR 5 5.31 +/- 0.21 4.413% * 0.5674% (0.85 0.02 0.02) = 0.043% QD1 ILE 9 - QD TYR 5 9.58 +/- 0.91 0.135% * 0.1631% (0.24 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 5 12.67 +/- 0.26 0.022% * 0.3184% (0.48 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 5 11.09 +/- 0.23 0.048% * 0.1145% (0.17 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 5 13.94 +/- 0.74 0.013% * 0.3703% (0.55 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 5 15.41 +/- 0.34 0.007% * 0.1009% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 17.25 +/- 0.75 0.004% * 0.1294% (0.19 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 5 47.83 +/- 5.47 0.000% * 0.5237% (0.78 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 3.87, residual support = 35.3: T QG2 VAL 73 - QD TYR 5 2.16 +/- 0.44 95.913% * 94.2513% (0.27 3.87 35.28) = 99.974% kept QG2 VAL 4 - QD TYR 5 4.23 +/- 0.22 3.075% * 0.5413% (0.30 0.02 29.33) = 0.018% QG1 VAL 4 - QD TYR 5 5.57 +/- 0.12 0.595% * 0.6582% (0.37 0.02 29.33) = 0.004% QD1 ILE 79 - QD TYR 5 6.64 +/- 0.69 0.276% * 0.5413% (0.30 0.02 0.02) = 0.002% QD1 LEU 61 - QD TYR 5 7.54 +/- 0.46 0.094% * 0.5413% (0.30 0.02 0.02) = 0.001% QD2 LEU 35 - QD TYR 5 9.47 +/- 0.44 0.027% * 1.5212% (0.85 0.02 0.02) = 0.000% QG2 ILE 48 - QD TYR 5 9.88 +/- 0.32 0.018% * 1.4042% (0.78 0.02 0.02) = 0.000% QD1 LEU 57 - QD TYR 5 13.83 +/- 0.57 0.002% * 0.5413% (0.30 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.43, residual support = 116.0: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 3.43 115.98) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.43, residual support = 116.0: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 99.994% * 99.2580% (0.76 3.43 115.98) = 100.000% kept QD PHE 51 - QE TYR 5 11.53 +/- 0.58 0.006% * 0.7420% (0.98 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 0.0199, residual support = 1.31: HN GLY 72 - QD TYR 5 6.18 +/- 0.19 97.993% * 34.9140% (0.59 0.02 1.32) = 99.317% kept HN LYS+ 33 - QD TYR 5 11.99 +/- 0.24 1.850% * 10.0811% (0.17 0.02 0.02) = 0.541% HN PHE 16 - QD TYR 5 19.33 +/- 0.60 0.108% * 37.2381% (0.63 0.02 0.02) = 0.116% HD21 ASN 88 - QD TYR 5 22.11 +/- 0.86 0.049% * 17.7668% (0.30 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.34, residual support = 116.0: HN TYR 5 - QD TYR 5 3.59 +/- 0.11 99.975% * 99.6031% (0.75 6.34 115.98) = 100.000% kept HN MET 18 - QD TYR 5 14.35 +/- 0.32 0.025% * 0.3969% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.39, residual support = 53.9: HN ASP- 6 - QD TYR 5 3.73 +/- 0.13 91.092% * 99.2947% (0.98 5.39 53.90) = 99.964% kept HN GLY 76 - QD TYR 5 5.54 +/- 0.15 8.799% * 0.3652% (0.97 0.02 8.85) = 0.036% HN HIS 80 - QD TYR 5 11.55 +/- 0.33 0.108% * 0.3401% (0.90 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.32, residual support = 1.32: HN GLY 72 - QE TYR 5 4.44 +/- 0.36 99.844% * 96.5652% (0.53 1.32 1.32) = 99.999% kept HN LYS+ 33 - QE TYR 5 13.46 +/- 0.26 0.141% * 0.3759% (0.14 0.02 0.02) = 0.001% HN PHE 16 - QE TYR 5 21.08 +/- 0.69 0.009% * 2.0166% (0.73 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 5 23.37 +/- 0.98 0.005% * 1.0423% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.69, residual support = 20.6: HN LYS+ 69 - QE TYR 5 3.34 +/- 0.39 99.998% * 99.2734% (0.80 5.69 20.58) = 100.000% kept HN ASP- 15 - QE TYR 5 22.90 +/- 0.30 0.001% * 0.2994% (0.69 0.02 0.02) = 0.000% HN GLU- 89 - QE TYR 5 27.32 +/- 1.04 0.000% * 0.4272% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.35, residual support = 137.6: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 99.982% * 99.1229% (0.93 4.35 137.56) = 100.000% kept HD22 ASN 12 - QD PHE 16 10.66 +/- 1.04 0.010% * 0.4452% (0.90 0.02 0.02) = 0.000% HN VAL 38 - QD PHE 16 11.86 +/- 0.69 0.005% * 0.2162% (0.44 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 13.35 +/- 0.86 0.002% * 0.0954% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 24.75 +/- 0.56 0.000% * 0.1203% (0.24 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.761, support = 0.0157, residual support = 0.0157: HN LYS+ 33 - QD PHE 16 17.23 +/- 0.54 61.287% * 49.4406% (0.97 0.02 0.02) = 78.345% kept HN GLY 72 - QD PHE 16 22.08 +/- 0.60 13.862% * 38.1212% (0.75 0.02 0.02) = 13.663% HN VAL 73 - QD PHE 16 20.04 +/- 0.70 24.851% * 12.4382% (0.24 0.02 0.02) = 7.992% Distance limit 5.50 A violated in 20 structures by 11.73 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 5.18, residual support = 40.6: HN ASP- 15 - QD PHE 16 3.17 +/- 0.47 99.542% * 96.4612% (0.27 5.18 40.56) = 99.994% kept HN ALA 13 - QD PHE 16 8.13 +/- 0.79 0.454% * 1.2935% (0.95 0.02 0.02) = 0.006% HN SER 95 - QD PHE 16 21.85 +/- 1.59 0.002% * 1.2679% (0.93 0.02 0.02) = 0.000% HN GLU- 98 - QD PHE 16 21.12 +/- 2.69 0.002% * 0.2984% (0.22 0.02 0.02) = 0.000% HN LYS+ 69 - QD PHE 16 22.21 +/- 0.48 0.001% * 0.2653% (0.19 0.02 0.02) = 0.000% HN ARG+ 110 - QD PHE 16 34.64 +/- 6.77 0.000% * 0.4137% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 137.6: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 99.940% * 98.7674% (1.00 4.35 137.56) = 100.000% kept HE1 HIS 80 - QE PHE 16 8.38 +/- 1.33 0.051% * 0.2038% (0.45 0.02 0.02) = 0.000% QE PHE 91 - QE PHE 16 11.35 +/- 1.36 0.007% * 0.4077% (0.90 0.02 0.02) = 0.000% HN MET 46 - QE PHE 16 14.74 +/- 1.48 0.001% * 0.1706% (0.38 0.02 0.02) = 0.000% HN ASP- 63 - QE PHE 16 20.13 +/- 1.39 0.000% * 0.4505% (0.99 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.75, residual support = 178.2: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 5.75 178.22) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.75, residual support = 178.2: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 99.986% * 99.4704% (0.99 5.75 178.22) = 100.000% kept QD TYR 77 - QE TYR 22 10.08 +/- 0.26 0.013% * 0.3459% (0.99 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 22 16.65 +/- 0.62 0.001% * 0.1836% (0.53 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 8.2, residual support = 178.2: HN TYR 22 - QD TYR 22 3.59 +/- 0.10 99.999% * 99.2959% (0.31 8.20 178.22) = 100.000% kept HN GLU- 94 - QD TYR 22 24.53 +/- 1.26 0.001% * 0.7041% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 4.02, residual support = 130.0: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 99.855% * 99.8882% (0.97 4.02 130.01) = 100.000% kept HD2 HIS 80 - QD PHE 51 6.69 +/- 0.34 0.145% * 0.1118% (0.22 0.02 25.20) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 4.02, residual support = 130.0: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.997% * 99.5848% (0.83 4.02 130.01) = 100.000% kept QD TYR 5 - QE PHE 51 12.54 +/- 0.46 0.003% * 0.4152% (0.70 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 7.16, residual support = 130.0: HN PHE 51 - QD PHE 51 2.32 +/- 0.45 100.000% *100.0000% (0.17 7.16 130.01) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.555, support = 5.94, residual support = 27.3: HN GLN 56 - QD PHE 51 2.74 +/- 0.46 80.118% * 98.0098% (0.55 5.95 27.27) = 99.967% kept HN ASP- 55 - QD PHE 51 3.57 +/- 0.22 19.865% * 0.1296% (0.22 0.02 14.19) = 0.033% HN LEU 28 - QD PHE 51 14.16 +/- 0.45 0.005% * 0.4228% (0.71 0.02 0.02) = 0.000% HN VAL 39 - QD PHE 51 14.82 +/- 0.35 0.004% * 0.4663% (0.78 0.02 0.02) = 0.000% HN ASP- 83 - QD PHE 51 13.19 +/- 0.26 0.008% * 0.0898% (0.15 0.02 0.02) = 0.000% HN MET 102 - QD PHE 51 26.86 +/- 2.68 0.000% * 0.5222% (0.88 0.02 0.02) = 0.000% HN SER 103 - QD PHE 51 28.01 +/- 3.36 0.000% * 0.1797% (0.30 0.02 0.02) = 0.000% HN GLU- 101 - QD PHE 51 25.89 +/- 2.28 0.000% * 0.0898% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - QD PHE 51 46.23 +/- 6.86 0.000% * 0.0898% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.65, residual support = 78.9: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 99.945% * 99.7626% (0.95 3.65 78.90) = 100.000% kept HE22 GLN 56 - QD TYR 77 8.32 +/- 1.01 0.055% * 0.2374% (0.41 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.65, residual support = 78.9: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 99.991% * 99.3132% (0.98 3.65 78.90) = 100.000% kept QD TYR 22 - QE TYR 77 10.72 +/- 0.24 0.009% * 0.4976% (0.89 0.02 0.02) = 0.000% HD22 ASN 88 - QE TYR 77 20.33 +/- 0.71 0.000% * 0.1892% (0.34 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.256, support = 2.63, residual support = 45.1: HN TYR 77 - QE TYR 77 5.13 +/- 0.10 36.413% * 67.0322% (0.45 4.61 78.90) = 57.153% kept HN ASP- 75 - QE TYR 77 4.76 +/- 0.45 57.835% * 31.6282% (0.28 3.50 8.04) = 42.832% HE21 GLN 56 - QE TYR 77 7.60 +/- 1.09 5.720% * 0.1137% (0.17 0.02 0.02) = 0.015% HN PHE 16 - QE TYR 77 18.06 +/- 0.67 0.021% * 0.5823% (0.89 0.02 0.02) = 0.000% HD21 ASN 88 - QE TYR 77 19.92 +/- 0.99 0.011% * 0.6435% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.64, residual support = 20.6: HN GLY 53 - QE TYR 77 4.56 +/- 0.12 99.998% * 99.6214% (0.87 4.64 20.57) = 100.000% kept HN VAL 97 - QE TYR 77 29.38 +/- 2.69 0.002% * 0.3786% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 5.87, residual support = 78.9: HN TYR 77 - QD TYR 77 2.87 +/- 0.27 86.956% * 98.2517% (0.45 5.87 78.90) = 99.969% kept HN ASP- 75 - QD TYR 77 4.01 +/- 0.39 12.754% * 0.2076% (0.28 0.02 8.04) = 0.031% HE21 GLN 56 - QD TYR 77 8.44 +/- 1.15 0.286% * 0.1308% (0.18 0.02 0.02) = 0.000% HN PHE 16 - QD TYR 77 16.18 +/- 0.65 0.003% * 0.6697% (0.90 0.02 0.02) = 0.000% HD21 ASN 88 - QD TYR 77 18.58 +/- 0.95 0.001% * 0.7402% (0.99 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.61, residual support = 36.0: HN ARG+ 78 - QD TYR 77 3.51 +/- 0.42 99.923% * 99.3833% (0.61 4.61 35.97) = 100.000% kept HN THR 62 - QD TYR 77 12.02 +/- 0.28 0.077% * 0.6167% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 2.66, residual support = 84.3: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 30.227% * 99.0494% (0.61 2.67 84.82) = 99.403% kept QE PHE 91 - HD2 HIS 80 3.53 +/- 0.96 69.394% * 0.2553% (0.21 0.02 0.02) = 0.588% HN THR 14 - HD2 HIS 80 8.71 +/- 0.30 0.379% * 0.6954% (0.57 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.138, support = 2.42, residual support = 2.4: HN ALA 13 - HE1 HIS 80 5.28 +/- 0.24 98.720% * 84.2439% (0.14 2.42 2.41) = 99.947% kept HN LEU 50 - HE1 HIS 80 11.13 +/- 0.23 1.171% * 3.6161% (0.72 0.02 2.22) = 0.051% HN GLU- 98 - HE1 HIS 80 21.00 +/- 1.41 0.028% * 4.0501% (0.80 0.02 0.02) = 0.001% HN SER 95 - HE1 HIS 80 18.80 +/- 1.04 0.053% * 0.7909% (0.16 0.02 0.02) = 0.001% HN VAL 4 - HE1 HIS 80 23.94 +/- 0.12 0.012% * 2.5568% (0.51 0.02 0.02) = 0.000% HN ASP- 104 - HE1 HIS 80 26.61 +/- 5.44 0.014% * 1.1261% (0.22 0.02 0.02) = 0.000% HN ARG+ 110 - HE1 HIS 80 40.47 +/- 7.20 0.001% * 3.6161% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.52: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 100.000% * 96.5666% (0.99 1.00 7.52) = 100.000% kept HE21 GLN 49 - HH2 TRP 117 67.76 +/- 9.36 0.000% * 1.9443% (1.00 0.02 0.02) = 0.000% HN MET 26 - HH2 TRP 117 74.83 +/- 8.67 0.000% * 1.4892% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 1.0, residual support = 7.52: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 98.469% * 97.7448% (0.97 1.00 7.52) = 99.991% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 1.531% * 0.5632% (0.28 0.02 7.52) = 0.009% QD PHE 91 - HZ2 TRP 117 54.99 +/- 8.46 0.000% * 1.6920% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.808, support = 1.36, residual support = 44.2: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 84.5503% (0.95 1.60 51.74) = 85.373% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 14.4858% (0.16 1.59 51.43) = 14.627% T QE TYR 107 - QD TYR 100 18.01 +/- 3.05 0.000% * 0.6794% (0.61 0.02 0.02) = 0.000% T QE TYR 100 - QD TYR 107 17.52 +/- 3.24 0.001% * 0.2845% (0.25 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.886, support = 1.42, residual support = 45.9: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.997% * 86.8437% (1.00 1.60 51.74) = 88.765% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.997% * 10.9918% (0.13 1.59 51.43) = 11.235% HD22 ASN 29 - QE TYR 100 24.01 +/- 7.64 0.006% * 0.9783% (0.90 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.01 +/- 3.05 0.000% * 0.4474% (0.41 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 17.52 +/- 3.24 0.001% * 0.3367% (0.31 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 36.93 +/- 9.11 0.000% * 0.4021% (0.37 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 1.47, residual support = 47.7: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 50.000% * 92.1910% (0.97 1.59 51.43) = 92.790% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 50.000% * 7.1630% (0.07 1.60 51.74) = 7.210% T QE TYR 100 - QD TYR 107 17.52 +/- 3.24 0.001% * 0.3344% (0.28 0.02 0.02) = 0.000% T QE TYR 107 - QD TYR 100 18.01 +/- 3.05 0.000% * 0.3116% (0.26 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.42, residual support = 46.1: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.997% * 88.2179% (1.00 1.59 51.43) = 89.700% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.997% * 10.1293% (0.11 1.60 51.74) = 10.300% HD22 ASN 29 - QE TYR 100 24.01 +/- 7.64 0.006% * 0.2585% (0.23 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 17.52 +/- 3.24 0.001% * 0.4566% (0.41 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 18.01 +/- 3.05 0.000% * 0.3088% (0.28 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 36.93 +/- 9.11 0.000% * 0.6289% (0.57 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 2.31, residual support = 43.6: T HA ALA 24 - QE TYR 5 3.32 +/- 0.37 99.963% * 96.2429% (0.22 2.31 43.57) = 99.999% kept HA LYS+ 32 - QE TYR 5 12.88 +/- 0.22 0.035% * 2.7169% (0.73 0.02 0.02) = 0.001% HD3 PRO 17 - QE TYR 5 20.78 +/- 0.56 0.002% * 1.0403% (0.28 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.54, residual support = 25.8: T HA ARG+ 74 - QE TYR 5 2.84 +/- 0.28 100.000% *100.0000% (0.45 5.54 25.81) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.15, residual support = 116.0: HB2 TYR 5 - QE TYR 5 4.54 +/- 0.03 97.876% * 97.4381% (0.49 3.15 115.98) = 99.986% kept HB2 ASP- 6 - QE TYR 5 8.65 +/- 0.26 2.084% * 0.6195% (0.49 0.02 53.90) = 0.014% HG2 GLU- 36 - QE TYR 5 17.30 +/- 0.79 0.033% * 1.2727% (1.00 0.02 0.02) = 0.000% QB ASN 88 - QE TYR 5 22.37 +/- 0.79 0.007% * 0.6696% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 4.7, residual support = 62.5: HB3 ASP- 75 - QE TYR 5 4.01 +/- 0.34 94.921% * 94.7379% (0.38 4.70 62.48) = 99.956% kept HB3 ASP- 70 - QE TYR 5 7.36 +/- 0.31 2.837% * 0.8594% (0.80 0.02 1.50) = 0.027% HB3 ASP- 6 - QE TYR 5 7.78 +/- 0.46 2.036% * 0.6943% (0.65 0.02 53.90) = 0.016% QB ASN 29 - QE TYR 5 12.45 +/- 0.32 0.120% * 0.7793% (0.73 0.02 0.02) = 0.001% HE2 LYS+ 32 - QE TYR 5 15.33 +/- 1.15 0.036% * 0.7793% (0.73 0.02 0.02) = 0.000% HB3 HIS 80 - QE TYR 5 14.61 +/- 0.47 0.044% * 0.2389% (0.22 0.02 0.02) = 0.000% QE LYS+ 99 - QE TYR 5 26.64 +/- 3.60 0.002% * 0.7372% (0.69 0.02 0.02) = 0.000% QB MET 102 - QE TYR 5 29.11 +/- 4.09 0.001% * 0.8202% (0.76 0.02 0.02) = 0.000% HB3 ASP- 93 - QE TYR 5 28.97 +/- 1.94 0.001% * 0.1880% (0.18 0.02 0.02) = 0.000% QB ASP- 105 - QE TYR 5 32.84 +/- 5.08 0.001% * 0.1656% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (2.21, 6.44, 118.50 ppm): 13 chemical-shift based assignments, quality = 0.222, support = 4.87, residual support = 51.8: T HB2 LEU 68 - QE TYR 5 3.74 +/- 0.41 82.048% * 90.9840% (0.22 4.87 51.84) = 99.864% kept HG LEU 68 - QE TYR 5 5.25 +/- 0.23 11.842% * 0.5176% (0.31 0.02 51.84) = 0.082% HG2 GLU- 3 - QE TYR 5 7.46 +/- 1.15 2.086% * 0.6294% (0.38 0.02 0.02) = 0.018% HG3 GLU- 3 - QE TYR 5 7.25 +/- 0.91 2.061% * 0.6294% (0.38 0.02 0.02) = 0.017% HB2 MET 26 - QE TYR 5 7.42 +/- 0.37 1.559% * 0.5176% (0.31 0.02 0.02) = 0.011% HG2 PRO 23 - QE TYR 5 9.53 +/- 0.24 0.338% * 1.6183% (0.97 0.02 3.82) = 0.007% HG2 GLN 49 - QE TYR 5 15.02 +/- 0.66 0.024% * 1.3428% (0.80 0.02 0.02) = 0.000% HG3 GLU- 19 - QE TYR 5 14.71 +/- 0.84 0.026% * 0.3733% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - QE TYR 5 18.67 +/- 0.63 0.006% * 1.5039% (0.90 0.02 0.02) = 0.000% HG2 MET 46 - QE TYR 5 18.41 +/- 0.48 0.007% * 0.4181% (0.25 0.02 0.02) = 0.000% QG GLU- 89 - QE TYR 5 23.70 +/- 0.65 0.001% * 0.5176% (0.31 0.02 0.02) = 0.000% QG GLU- 94 - QE TYR 5 26.45 +/- 2.67 0.001% * 0.6894% (0.41 0.02 0.02) = 0.000% QG GLU- 101 - QE TYR 5 29.61 +/- 3.64 0.000% * 0.2587% (0.15 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.90, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 0.0183, residual support = 0.0183: HB2 LYS+ 66 - QE TYR 5 8.43 +/- 0.27 86.644% * 18.0868% (0.92 0.02 0.02) = 91.291% kept HB3 GLN 56 - QE TYR 5 13.40 +/- 0.72 5.909% * 11.8838% (0.61 0.02 0.02) = 4.091% HB3 LYS+ 33 - QE TYR 5 14.87 +/- 0.28 2.899% * 19.5931% (1.00 0.02 0.02) = 3.309% HB3 GLU- 19 - QE TYR 5 14.54 +/- 0.54 3.403% * 3.8775% (0.20 0.02 0.02) = 0.769% HB VAL 39 - QE TYR 5 18.81 +/- 0.37 0.714% * 6.6834% (0.34 0.02 0.02) = 0.278% QB GLU- 94 - QE TYR 5 25.55 +/- 2.43 0.139% * 16.3656% (0.84 0.02 0.02) = 0.133% QB GLU- 89 - QE TYR 5 25.13 +/- 0.58 0.127% * 8.0550% (0.41 0.02 0.02) = 0.059% QB GLU- 101 - QE TYR 5 29.19 +/- 3.53 0.074% * 11.0927% (0.57 0.02 0.02) = 0.048% QB GLU- 98 - QE TYR 5 27.74 +/- 2.83 0.092% * 4.3621% (0.22 0.02 0.02) = 0.023% Distance limit 5.40 A violated in 20 structures by 3.03 A, eliminated. Peak unassigned. Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.14, residual support = 35.3: HB VAL 73 - QE TYR 5 2.87 +/- 0.75 99.655% * 96.8997% (0.84 4.14 35.28) = 99.999% kept QD LYS+ 66 - QE TYR 5 9.69 +/- 0.34 0.169% * 0.2727% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 5 10.32 +/- 0.68 0.078% * 0.5203% (0.93 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 5 12.08 +/- 0.32 0.035% * 0.3873% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE TYR 5 13.50 +/- 0.86 0.025% * 0.3172% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE TYR 5 14.36 +/- 0.28 0.015% * 0.3624% (0.65 0.02 0.02) = 0.000% HB3 GLN 49 - QE TYR 5 13.64 +/- 0.57 0.016% * 0.2512% (0.45 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 5 18.97 +/- 0.50 0.003% * 0.4281% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 5 18.19 +/- 0.57 0.003% * 0.2103% (0.38 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 5 24.75 +/- 1.76 0.001% * 0.1397% (0.25 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 5 68.72 +/- 6.58 0.000% * 0.1247% (0.22 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 5 65.21 +/- 6.58 0.000% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 1.75, residual support = 13.7: HG2 ARG+ 74 - QE TYR 5 3.84 +/- 0.95 29.915% * 64.6244% (0.87 3.29 25.81) = 53.220% kept T HB3 LEU 68 - QE TYR 5 3.16 +/- 0.27 49.866% * 34.0416% (0.31 4.87 51.84) = 46.730% QG2 THR 2 - QE TYR 5 4.64 +/- 1.39 20.185% * 0.0896% (0.20 0.02 0.02) = 0.050% QG2 THR 10 - QE TYR 5 12.08 +/- 0.32 0.016% * 0.1841% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 78 - QE TYR 5 12.77 +/- 0.42 0.012% * 0.1397% (0.31 0.02 0.02) = 0.000% HB3 LEU 57 - QE TYR 5 15.90 +/- 0.77 0.003% * 0.2928% (0.65 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 5 17.83 +/- 1.29 0.002% * 0.1008% (0.22 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 18.58 +/- 0.77 0.001% * 0.0698% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 5 41.90 +/- 6.34 0.000% * 0.3780% (0.84 0.02 0.02) = 0.000% QG LYS+ 118 - QE TYR 5 62.72 +/- 6.51 0.000% * 0.0793% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.88, 6.44, 118.50 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 5.21, residual support = 51.3: QD1 LEU 68 - QE TYR 5 4.88 +/- 0.24 50.189% * 94.9474% (0.25 5.27 51.84) = 98.939% kept QD1 LEU 7 - QE TYR 5 5.56 +/- 0.19 22.404% * 1.2076% (0.84 0.02 5.92) = 0.562% T QD1 LEU 50 - QE TYR 5 5.51 +/- 0.52 27.284% * 0.8769% (0.61 0.02 0.02) = 0.497% QG2 VAL 38 - QE TYR 5 14.36 +/- 0.28 0.074% * 1.1049% (0.76 0.02 0.02) = 0.002% QD2 LEU 37 - QE TYR 5 15.54 +/- 0.66 0.048% * 0.4462% (0.31 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 5 48.92 +/- 5.82 0.000% * 1.4171% (0.98 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 4 structures by 0.04 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.787, support = 0.0197, residual support = 0.0197: QD1 LEU 31 - QE TYR 5 6.54 +/- 0.30 97.532% * 49.9856% (0.80 0.02 0.02) = 98.250% kept QD1 ILE 48 - QE TYR 5 12.62 +/- 0.68 2.051% * 40.3827% (0.65 0.02 0.02) = 1.669% QG1 VAL 82 - QE TYR 5 16.38 +/- 0.38 0.417% * 9.6318% (0.15 0.02 0.02) = 0.081% Distance limit 4.57 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.17, residual support = 137.6: HA PHE 16 - QD PHE 16 3.64 +/- 0.28 99.273% * 99.9013% (0.75 8.17 137.56) = 99.999% kept HA GLU- 8 - QD PHE 16 8.43 +/- 0.41 0.727% * 0.0987% (0.30 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 5.9, residual support = 152.3: HA PRO 17 - QD PHE 16 4.20 +/- 0.51 35.241% * 98.2896% (0.71 5.91 152.74) = 99.680% kept HA ASP- 15 - QD PHE 16 4.75 +/- 0.83 25.717% * 0.2591% (0.55 0.02 40.56) = 0.192% HA MET 18 - QD PHE 16 4.04 +/- 0.34 39.027% * 0.1141% (0.24 0.02 5.45) = 0.128% HA ARG+ 47 - QD PHE 16 15.59 +/- 0.82 0.012% * 0.4537% (0.97 0.02 0.02) = 0.000% HA LEU 61 - QD PHE 16 20.03 +/- 0.76 0.003% * 0.4417% (0.95 0.02 0.02) = 0.000% HA SER 67 - QD PHE 16 22.89 +/- 0.48 0.001% * 0.4417% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.21, 7.27, 132.58 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA1 GLY 76 - QD PHE 16 14.29 +/- 0.49 42.144% * 10.6507% (0.71 0.02 0.02) = 44.514% HB THR 85 - QD PHE 16 17.10 +/- 1.21 14.867% * 10.6507% (0.71 0.02 0.02) = 15.703% HA LYS+ 92 - QD PHE 16 18.47 +/- 1.34 9.329% * 14.3770% (0.96 0.02 0.02) = 13.300% HA LYS+ 99 - QD PHE 16 20.25 +/- 3.71 8.004% * 14.3770% (0.96 0.02 0.02) = 11.412% HA THR 85 - QD PHE 16 17.72 +/- 0.83 11.620% * 6.5759% (0.44 0.02 0.02) = 7.578% HA GLU- 101 - QD PHE 16 20.82 +/- 4.69 9.004% * 2.9027% (0.19 0.02 0.02) = 2.592% HA THR 2 - QD PHE 16 24.68 +/- 0.32 1.584% * 11.2092% (0.75 0.02 0.02) = 1.761% HB THR 2 - QD PHE 16 26.13 +/- 0.69 1.146% * 14.3770% (0.96 0.02 0.02) = 1.634% HA GLU- 3 - QD PHE 16 23.22 +/- 0.35 2.276% * 6.5759% (0.44 0.02 0.02) = 1.485% HA ALA 116 - QD PHE 16 51.87 +/- 6.79 0.026% * 8.3040% (0.55 0.02 0.02) = 0.021% Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.63, residual support = 152.7: T HD3 PRO 17 - QD PHE 16 4.26 +/- 0.50 99.921% * 99.4821% (0.88 7.63 152.74) = 100.000% kept HA LYS+ 32 - QD PHE 16 15.10 +/- 0.59 0.067% * 0.2750% (0.93 0.02 0.02) = 0.000% HA ALA 24 - QD PHE 16 19.91 +/- 0.40 0.012% * 0.2428% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.634, support = 7.63, residual support = 152.7: T HD2 PRO 17 - QD PHE 16 4.07 +/- 0.43 99.107% * 97.6981% (0.63 7.63 152.74) = 99.997% kept HA VAL 39 - QD PHE 16 9.53 +/- 0.71 0.699% * 0.3306% (0.82 0.02 0.02) = 0.002% HB THR 41 - QD PHE 16 12.92 +/- 1.41 0.115% * 0.3550% (0.88 0.02 0.02) = 0.000% QB SER 103 - QD PHE 16 20.01 +/- 5.20 0.036% * 0.2241% (0.55 0.02 0.02) = 0.000% HB3 SER 45 - QD PHE 16 17.34 +/- 1.00 0.020% * 0.1775% (0.44 0.02 0.02) = 0.000% QB SER 95 - QD PHE 16 20.48 +/- 1.87 0.008% * 0.3550% (0.88 0.02 0.02) = 0.000% HA LEU 68 - QD PHE 16 20.29 +/- 0.49 0.008% * 0.1775% (0.44 0.02 0.02) = 0.000% HB3 SER 67 - QD PHE 16 24.32 +/- 0.76 0.003% * 0.2241% (0.55 0.02 0.02) = 0.000% HA1 GLY 64 - QD PHE 16 22.63 +/- 0.60 0.004% * 0.1486% (0.37 0.02 0.02) = 0.000% HA1 GLY 108 - QD PHE 16 30.43 +/- 6.43 0.002% * 0.2561% (0.63 0.02 0.02) = 0.000% QB SER 113 - QD PHE 16 39.03 +/- 6.16 0.000% * 0.0536% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.29, residual support = 137.6: O T HB2 PHE 16 - QD PHE 16 2.35 +/- 0.10 99.999% * 99.6832% (0.44 6.29 137.56) = 100.000% kept HB2 TYR 22 - QD PHE 16 16.15 +/- 0.48 0.001% * 0.3168% (0.44 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.94, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.334, support = 6.87, residual support = 137.6: O T HB3 PHE 16 - QD PHE 16 2.52 +/- 0.12 99.991% * 94.2696% (0.33 6.87 137.56) = 100.000% kept HB2 PHE 51 - QD PHE 16 14.89 +/- 0.83 0.003% * 0.7767% (0.95 0.02 0.02) = 0.000% HB2 ASP- 55 - QD PHE 16 14.61 +/- 1.04 0.003% * 0.5528% (0.67 0.02 0.02) = 0.000% HE2 LYS+ 33 - QD PHE 16 19.47 +/- 1.29 0.001% * 0.7977% (0.97 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 16 18.41 +/- 0.47 0.001% * 0.6444% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD PHE 16 19.26 +/- 0.95 0.001% * 0.7977% (0.97 0.02 0.02) = 0.000% HE3 LYS+ 58 - QD PHE 16 20.97 +/- 0.78 0.000% * 0.7977% (0.97 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 16 28.30 +/- 6.50 0.000% * 0.7613% (0.93 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 20.36 +/- 0.54 0.000% * 0.2007% (0.24 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 23.20 +/- 0.70 0.000% * 0.2007% (0.24 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 25.35 +/- 0.59 0.000% * 0.2007% (0.24 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 3.09, residual support = 5.45: QG MET 18 - QD PHE 16 4.39 +/- 0.33 99.346% * 96.4181% (0.78 3.09 5.45) = 99.996% kept HB3 HIS 80 - QD PHE 16 11.49 +/- 0.75 0.386% * 0.6760% (0.85 0.02 0.02) = 0.003% QE LYS+ 99 - QD PHE 16 17.07 +/- 4.38 0.112% * 0.2925% (0.37 0.02 0.02) = 0.000% HB3 TYR 5 - QD PHE 16 16.77 +/- 0.41 0.036% * 0.7724% (0.97 0.02 0.02) = 0.000% HB3 ASP- 6 - QD PHE 16 14.94 +/- 0.52 0.071% * 0.3204% (0.40 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 16 19.33 +/- 1.62 0.016% * 0.7194% (0.90 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 16 18.72 +/- 0.53 0.019% * 0.5353% (0.67 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 16 19.63 +/- 0.51 0.014% * 0.2658% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.21, residual support = 40.6: QB ASP- 15 - QD PHE 16 4.26 +/- 0.51 99.682% * 98.9689% (0.88 4.21 40.56) = 99.999% kept T HB3 ASP- 90 - QD PHE 16 12.23 +/- 1.05 0.266% * 0.2760% (0.52 0.02 0.02) = 0.001% HB3 ASP- 54 - QD PHE 16 16.90 +/- 0.83 0.033% * 0.3604% (0.67 0.02 0.02) = 0.000% HB3 ASP- 30 - QD PHE 16 19.50 +/- 0.55 0.014% * 0.1790% (0.33 0.02 0.02) = 0.000% HB3 ASP- 63 - QD PHE 16 22.63 +/- 0.81 0.006% * 0.2157% (0.40 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.961, support = 1.61, residual support = 5.45: QB MET 18 - QD PHE 16 3.33 +/- 0.32 96.865% * 91.6626% (0.96 1.61 5.45) = 99.991% kept HB ILE 9 - QD PHE 16 6.01 +/- 0.45 3.016% * 0.2302% (0.19 0.02 0.02) = 0.008% HB ILE 79 - QD PHE 16 12.28 +/- 0.72 0.045% * 1.0431% (0.88 0.02 0.02) = 0.001% T HG3 MET 46 - QD PHE 16 12.73 +/- 0.82 0.034% * 0.4365% (0.37 0.02 0.02) = 0.000% HG3 GLN 49 - QD PHE 16 16.04 +/- 1.02 0.009% * 1.0089% (0.85 0.02 0.02) = 0.000% QB LYS+ 99 - QD PHE 16 17.94 +/- 3.46 0.007% * 1.0431% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 34 - QD PHE 16 14.95 +/- 0.50 0.013% * 0.3590% (0.30 0.02 0.02) = 0.000% QG MET 96 - QD PHE 16 19.98 +/- 2.30 0.003% * 1.1401% (0.96 0.02 0.02) = 0.000% HG3 GLU- 60 - QD PHE 16 18.93 +/- 0.93 0.003% * 0.6585% (0.55 0.02 0.02) = 0.000% HB VAL 97 - QD PHE 16 21.96 +/- 2.74 0.002% * 1.1605% (0.98 0.02 0.02) = 0.000% HB2 GLN 56 - QD PHE 16 19.30 +/- 0.72 0.003% * 0.1574% (0.13 0.02 0.02) = 0.000% HB VAL 114 - QD PHE 16 45.91 +/- 6.48 0.000% * 1.1002% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.91, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.372, support = 0.0125, residual support = 0.0125: QG2 VAL 38 - QD PHE 16 7.01 +/- 0.54 71.071% * 14.6758% (0.59 0.02 0.02) = 62.542% kept QG1 VAL 39 - QD PHE 16 8.38 +/- 0.76 25.864% * 22.3360% (0.90 0.02 0.02) = 34.640% QD1 LEU 37 - QD PHE 16 13.02 +/- 1.08 1.865% * 10.8480% (0.44 0.02 0.02) = 1.213% QG1 VAL 73 - QD PHE 16 14.81 +/- 0.65 0.860% * 22.3360% (0.90 0.02 0.02) = 1.152% QG1 VAL 97 - QD PHE 16 17.90 +/- 2.09 0.337% * 22.3360% (0.90 0.02 0.02) = 0.451% QG1 VAL 114 - QD PHE 16 38.75 +/- 5.39 0.004% * 7.4681% (0.30 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 3.17, residual support = 17.2: QG2 THR 14 - QD PHE 16 2.96 +/- 0.81 96.997% * 95.3137% (0.48 3.17 17.20) = 99.984% kept QG2 THR 10 - QD PHE 16 6.40 +/- 0.56 2.729% * 0.4775% (0.38 0.02 0.02) = 0.014% HG3 ARG+ 78 - QD PHE 16 9.71 +/- 0.80 0.186% * 0.7500% (0.59 0.02 0.02) = 0.002% HB3 LYS+ 20 - QD PHE 16 11.07 +/- 0.25 0.076% * 0.3817% (0.30 0.02 0.02) = 0.000% HB3 LEU 68 - QD PHE 16 19.25 +/- 0.55 0.003% * 0.7500% (0.59 0.02 0.02) = 0.000% HB3 LEU 57 - QD PHE 16 17.58 +/- 1.18 0.004% * 0.4218% (0.33 0.02 0.02) = 0.000% QG2 THR 2 - QD PHE 16 20.62 +/- 1.16 0.002% * 0.5544% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD PHE 16 20.98 +/- 0.57 0.002% * 0.7001% (0.55 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 16 31.92 +/- 5.71 0.000% * 0.6506% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.621, support = 0.0143, residual support = 0.0143: T HA VAL 39 - QE PHE 16 7.62 +/- 1.19 62.418% * 11.5934% (0.87 0.02 0.02) = 71.534% kept HA VAL 38 - QE PHE 16 8.75 +/- 1.11 27.203% * 6.5056% (0.49 0.02 0.02) = 17.494% HB THR 41 - QE PHE 16 11.05 +/- 1.72 7.691% * 10.7021% (0.80 0.02 0.02) = 8.137% HB3 SER 45 - QE PHE 16 15.59 +/- 1.53 0.890% * 13.2470% (0.99 0.02 0.02) = 1.165% HA LYS+ 33 - QE PHE 16 15.06 +/- 1.18 1.062% * 7.5668% (0.57 0.02 0.02) = 0.794% QB SER 95 - QE PHE 16 19.26 +/- 1.87 0.350% * 10.7021% (0.80 0.02 0.02) = 0.370% HA LEU 68 - QE PHE 16 19.31 +/- 1.09 0.256% * 13.2470% (0.99 0.02 0.02) = 0.336% HB3 SER 67 - QE PHE 16 23.31 +/- 1.09 0.090% * 13.3356% (1.00 0.02 0.02) = 0.118% HA1 GLY 108 - QE PHE 16 29.98 +/- 5.74 0.040% * 13.1006% (0.98 0.02 0.02) = 0.052% Distance limit 5.50 A violated in 20 structures by 2.12 A, eliminated. Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 5.45: QG MET 18 - QE PHE 16 3.34 +/- 0.59 99.850% * 93.2675% (1.00 0.75 5.45) = 99.998% kept HB3 HIS 80 - QE PHE 16 10.96 +/- 1.30 0.107% * 1.3114% (0.53 0.02 0.02) = 0.002% HB3 TYR 5 - QE PHE 16 16.22 +/- 0.88 0.010% * 1.9050% (0.76 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 16 18.22 +/- 1.89 0.005% * 1.5119% (0.61 0.02 0.02) = 0.000% HB3 ASP- 6 - QE PHE 16 14.93 +/- 0.61 0.017% * 0.3846% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - QE PHE 16 17.61 +/- 1.38 0.006% * 0.7694% (0.31 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 16 18.64 +/- 0.77 0.005% * 0.8503% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 7.08, residual support = 178.2: T HA TYR 22 - QD TYR 22 2.36 +/- 0.09 100.000% *100.0000% (0.28 7.08 178.22) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 6.34, residual support = 110.0: T HD2 PRO 23 - QD TYR 22 2.97 +/- 0.06 99.890% * 97.0642% (0.34 6.34 109.97) = 99.999% kept HA1 GLY 25 - QD TYR 22 9.43 +/- 0.07 0.099% * 0.5085% (0.57 0.02 0.02) = 0.001% HA1 GLY 40 - QD TYR 22 14.07 +/- 0.45 0.009% * 0.7502% (0.84 0.02 0.02) = 0.000% HB2 SER 45 - QD TYR 22 18.27 +/- 0.28 0.002% * 0.7790% (0.87 0.02 0.02) = 0.000% HB THR 106 - QD TYR 22 31.64 +/- 5.36 0.000% * 0.8981% (1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.788, support = 0.0176, residual support = 0.0176: HA LEU 28 - QD TYR 22 7.60 +/- 0.13 87.921% * 28.8647% (0.90 0.02 0.02) = 87.842% kept HA GLU- 36 - QD TYR 22 10.71 +/- 0.27 11.402% * 29.7107% (0.92 0.02 0.02) = 11.726% QA GLY 87 - QD TYR 22 20.14 +/- 0.65 0.259% * 30.4459% (0.95 0.02 0.02) = 0.273% QA GLY 86 - QD TYR 22 18.67 +/- 0.79 0.419% * 10.9786% (0.34 0.02 0.02) = 0.159% Distance limit 5.14 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.2: O T HB2 TYR 22 - QD TYR 22 2.54 +/- 0.18 100.000% * 99.9308% (0.80 6.31 178.22) = 100.000% kept QB TRP 117 - QD TYR 22 54.87 +/- 5.89 0.000% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 5.94, residual support = 178.2: HA TYR 22 - QE TYR 22 4.51 +/- 0.04 100.000% *100.0000% (0.28 5.94 178.22) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 0.0188, residual support = 0.0188: HA GLN 49 - QE TYR 22 11.44 +/- 0.34 85.324% * 73.4973% (0.95 0.02 0.02) = 94.160% kept HA ASN 12 - QE TYR 22 15.35 +/- 0.23 14.676% * 26.5027% (0.34 0.02 0.02) = 5.840% Distance limit 5.50 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.5, residual support = 47.1: HA LYS+ 20 - QE TYR 22 4.54 +/- 0.17 96.170% * 97.1992% (0.87 4.50 47.13) = 99.982% kept HA PRO 23 - QE TYR 22 8.14 +/- 0.02 2.971% * 0.4969% (1.00 0.02 109.97) = 0.016% HB THR 11 - QE TYR 22 13.06 +/- 0.53 0.184% * 0.3421% (0.69 0.02 0.02) = 0.001% HA THR 41 - QE TYR 22 14.03 +/- 0.98 0.133% * 0.2820% (0.57 0.02 0.02) = 0.000% HB THR 10 - QE TYR 22 11.43 +/- 0.32 0.400% * 0.0872% (0.18 0.02 0.02) = 0.000% HA SER 45 - QE TYR 22 16.15 +/- 0.31 0.049% * 0.4160% (0.84 0.02 0.02) = 0.000% HA THR 14 - QE TYR 22 15.70 +/- 0.63 0.060% * 0.1242% (0.25 0.02 0.02) = 0.000% HA PHE 91 - QE TYR 22 20.26 +/- 0.79 0.013% * 0.3988% (0.80 0.02 0.02) = 0.000% HA ASP- 93 - QE TYR 22 22.39 +/- 0.78 0.007% * 0.2620% (0.53 0.02 0.02) = 0.000% HA TYR 100 - QE TYR 22 22.97 +/- 3.03 0.008% * 0.1869% (0.38 0.02 0.02) = 0.000% HA MET 96 - QE TYR 22 24.52 +/- 2.04 0.005% * 0.2047% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.59, residual support = 57.7: HA LYS+ 34 - QE TYR 22 4.74 +/- 0.23 99.414% * 97.6938% (0.45 5.59 57.70) = 99.998% kept HA1 GLY 25 - QE TYR 22 11.43 +/- 0.07 0.529% * 0.4105% (0.53 0.02 0.02) = 0.002% HB2 SER 45 - QE TYR 22 16.65 +/- 0.33 0.055% * 0.1946% (0.25 0.02 0.02) = 0.000% HA THR 106 - QE TYR 22 30.63 +/- 5.03 0.002% * 0.7734% (0.99 0.02 0.02) = 0.000% HA LYS+ 120 - QE TYR 22 67.19 +/- 6.49 0.000% * 0.7734% (0.99 0.02 0.02) = 0.000% HA LYS+ 119 - QE TYR 22 64.59 +/- 6.41 0.000% * 0.1544% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.2, residual support = 178.2: HB2 TYR 22 - QE TYR 22 4.53 +/- 0.05 100.000% * 99.9160% (0.80 5.20 178.22) = 100.000% kept QB TRP 117 - QE TYR 22 53.48 +/- 5.75 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.2: O T HB3 TYR 22 - QD TYR 22 2.42 +/- 0.18 99.966% * 99.0891% (0.80 6.31 178.22) = 100.000% kept HG2 GLU- 19 - QD TYR 22 9.65 +/- 0.43 0.027% * 0.3885% (0.99 0.02 0.02) = 0.000% HB2 GLN 49 - QD TYR 22 12.39 +/- 0.31 0.006% * 0.2377% (0.61 0.02 0.02) = 0.000% HB VAL 84 - QD TYR 22 18.56 +/- 0.91 0.001% * 0.2846% (0.73 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.825, support = 0.741, residual support = 57.0: HB3 LYS+ 34 - QD TYR 22 4.51 +/- 0.21 54.642% * 78.2081% (0.84 0.75 57.70) = 98.773% kept HB3 MET 26 - QD TYR 22 4.97 +/- 0.12 30.930% * 0.7706% (0.31 0.02 0.02) = 0.551% HB ILE 79 - QD TYR 22 5.99 +/- 0.34 10.244% * 2.2393% (0.90 0.02 0.02) = 0.530% QB MET 18 - QD TYR 22 8.59 +/- 0.25 1.162% * 1.9082% (0.76 0.02 0.02) = 0.051% HB ILE 9 - QD TYR 22 8.50 +/- 0.19 1.216% * 1.7151% (0.69 0.02 1.50) = 0.048% HB2 GLU- 19 - QD TYR 22 8.14 +/- 0.16 1.577% * 1.0265% (0.41 0.02 0.02) = 0.037% HG3 MET 46 - QD TYR 22 13.24 +/- 0.35 0.085% * 2.2393% (0.90 0.02 0.02) = 0.004% HG3 GLU- 60 - QD TYR 22 14.71 +/- 0.44 0.045% * 2.4748% (0.99 0.02 0.02) = 0.003% HG3 GLN 49 - QD TYR 22 13.36 +/- 0.32 0.081% * 0.8517% (0.34 0.02 0.02) = 0.002% QB LYS+ 99 - QD TYR 22 21.61 +/- 3.13 0.007% * 2.2393% (0.90 0.02 0.02) = 0.000% QG MET 102 - QD TYR 22 23.07 +/- 4.12 0.005% * 1.4136% (0.57 0.02 0.02) = 0.000% QG MET 96 - QD TYR 22 23.29 +/- 2.90 0.004% * 1.3137% (0.53 0.02 0.02) = 0.000% HB VAL 97 - QD TYR 22 25.54 +/- 3.52 0.002% * 1.5144% (0.61 0.02 0.02) = 0.000% HB VAL 114 - QD TYR 22 52.37 +/- 6.52 0.000% * 2.0856% (0.84 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 132 (1.84, 6.93, 132.64 ppm): 13 chemical-shift based assignments, quality = 0.235, support = 0.0114, residual support = 2.39: HG LEU 35 - QD TYR 22 5.52 +/- 0.37 63.679% * 6.3145% (0.41 0.02 4.18) = 57.125% kept HB2 LEU 35 - QD TYR 22 7.05 +/- 0.34 15.173% * 6.3145% (0.41 0.02 4.18) = 13.612% QB LYS+ 32 - QD TYR 22 8.11 +/- 0.17 6.325% * 12.8293% (0.84 0.02 0.02) = 11.528% T HB2 LEU 50 - QD TYR 22 8.73 +/- 0.57 4.402% * 14.1786% (0.92 0.02 0.02) = 8.867% HG2 LYS+ 32 - QD TYR 22 9.22 +/- 0.36 3.030% * 12.8293% (0.84 0.02 0.02) = 5.523% QG2 THR 10 - QD TYR 22 8.67 +/- 0.27 4.315% * 2.2843% (0.15 0.02 0.02) = 1.400% HB2 LYS+ 69 - QD TYR 22 10.32 +/- 0.31 1.516% * 3.0396% (0.20 0.02 0.02) = 0.655% HB VAL 82 - QD TYR 22 14.58 +/- 0.74 0.191% * 12.8293% (0.84 0.02 0.02) = 0.348% HB3 MET 46 - QD TYR 22 12.38 +/- 0.24 0.502% * 3.8299% (0.25 0.02 0.02) = 0.273% HG3 PRO 17 - QD TYR 22 15.48 +/- 0.54 0.134% * 12.2989% (0.80 0.02 0.02) = 0.234% HB2 LYS+ 58 - QD TYR 22 14.36 +/- 0.34 0.205% * 6.8861% (0.45 0.02 0.02) = 0.200% HB3 LYS+ 58 - QD TYR 22 13.27 +/- 0.32 0.328% * 2.9459% (0.19 0.02 0.02) = 0.137% QB GLU- 60 - QD TYR 22 14.43 +/- 0.30 0.200% * 3.4196% (0.22 0.02 0.02) = 0.097% Distance limit 5.39 A violated in 10 structures by 0.23 A, eliminated. Peak unassigned. Peak 133 (1.67, 6.93, 132.64 ppm): 6 chemical-shift based assignments, quality = 0.308, support = 2.95, residual support = 40.8: T HB2 LEU 7 - QD TYR 22 3.11 +/- 0.57 78.539% * 93.3595% (0.31 2.96 40.90) = 99.709% kept HG LEU 7 - QD TYR 22 4.21 +/- 0.63 21.226% * 0.9961% (0.49 0.02 40.90) = 0.288% QG2 THR 10 - QD TYR 22 8.67 +/- 0.27 0.214% * 1.0676% (0.52 0.02 0.02) = 0.003% HB3 LYS+ 58 - QD TYR 22 13.27 +/- 0.32 0.018% * 2.0126% (0.98 0.02 0.02) = 0.000% QD LYS+ 99 - QD TYR 22 21.39 +/- 3.32 0.002% * 1.4057% (0.69 0.02 0.02) = 0.000% QB LYS+ 118 - QD TYR 22 56.50 +/- 5.81 0.000% * 1.1586% (0.57 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.35, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.993, support = 2.99, residual support = 46.9: HB2 LYS+ 20 - QD TYR 22 4.41 +/- 0.14 43.509% * 95.6550% (1.00 3.00 47.13) = 99.527% kept HB3 LEU 7 - QD TYR 22 4.68 +/- 0.59 34.199% * 0.4134% (0.65 0.02 40.90) = 0.338% HG2 LYS+ 20 - QD TYR 22 5.08 +/- 0.40 19.191% * 0.2180% (0.34 0.02 47.13) = 0.100% HB3 LEU 35 - QD TYR 22 7.87 +/- 0.24 1.356% * 0.4884% (0.76 0.02 4.18) = 0.016% QG2 THR 10 - QD TYR 22 8.67 +/- 0.27 0.735% * 0.5852% (0.92 0.02 0.02) = 0.010% HB3 LEU 28 - QD TYR 22 9.52 +/- 0.32 0.440% * 0.6377% (1.00 0.02 0.02) = 0.007% HG LEU 28 - QD TYR 22 9.38 +/- 0.54 0.483% * 0.1423% (0.22 0.02 0.02) = 0.002% HG3 LYS+ 58 - QD TYR 22 13.12 +/- 0.93 0.066% * 0.2627% (0.41 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD TYR 22 15.82 +/- 0.37 0.020% * 0.5544% (0.87 0.02 0.02) = 0.000% QG LYS+ 109 - QD TYR 22 35.07 +/- 5.72 0.000% * 0.5544% (0.87 0.02 0.02) = 0.000% QG LYS+ 120 - QD TYR 22 62.75 +/- 5.79 0.000% * 0.4884% (0.76 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 3.97, residual support = 47.1: HB3 LYS+ 20 - QD TYR 22 3.12 +/- 0.16 96.071% * 97.3031% (0.87 3.97 47.13) = 99.988% kept HB3 LEU 68 - QD TYR 22 6.78 +/- 0.15 0.968% * 0.5654% (1.00 0.02 0.02) = 0.006% HG3 LYS+ 20 - QD TYR 22 5.81 +/- 0.23 2.496% * 0.1572% (0.28 0.02 47.13) = 0.004% HG3 ARG+ 78 - QD TYR 22 9.76 +/- 0.42 0.112% * 0.5654% (1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 22 8.67 +/- 0.27 0.222% * 0.1973% (0.35 0.02 0.02) = 0.000% QG2 THR 2 - QD TYR 22 10.78 +/- 0.91 0.067% * 0.5456% (0.97 0.02 0.02) = 0.000% QG2 THR 14 - QD TYR 22 12.89 +/- 1.02 0.023% * 0.5542% (0.98 0.02 0.02) = 0.000% QG2 THR 11 - QD TYR 22 11.59 +/- 0.64 0.040% * 0.1119% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.87, 6.93, 132.64 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 6.02, residual support = 40.9: QD1 LEU 7 - QD TYR 22 1.97 +/- 0.10 97.859% * 98.6820% (0.99 6.02 40.90) = 99.997% kept QD1 LEU 68 - QD TYR 22 4.03 +/- 0.18 1.451% * 0.1610% (0.49 0.02 0.02) = 0.002% QD1 ILE 9 - QD TYR 22 5.01 +/- 0.68 0.536% * 0.0825% (0.25 0.02 1.50) = 0.000% T QD1 LEU 50 - QD TYR 22 7.29 +/- 0.72 0.046% * 0.2869% (0.87 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 22 7.71 +/- 0.23 0.029% * 0.1610% (0.49 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 22 8.43 +/- 0.95 0.021% * 0.1873% (0.57 0.02 0.02) = 0.000% QG2 ILE 9 - QD TYR 22 6.89 +/- 0.21 0.054% * 0.0579% (0.18 0.02 1.50) = 0.000% QG2 VAL 39 - QD TYR 22 11.19 +/- 0.28 0.003% * 0.0510% (0.15 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 14.77 +/- 0.85 0.001% * 0.0655% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 44.07 +/- 5.16 0.000% * 0.2649% (0.80 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 2.69, residual support = 13.5: T QD2 LEU 31 - QD TYR 22 2.69 +/- 0.30 99.972% * 97.6703% (0.25 2.69 13.53) = 99.999% kept T HB3 ARG+ 74 - QD TYR 22 10.93 +/- 0.33 0.028% * 2.3297% (0.80 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.95, residual support = 178.2: HB3 TYR 22 - QE TYR 22 4.50 +/- 0.05 97.930% * 98.8718% (0.97 4.95 178.22) = 99.992% kept HG2 GLU- 19 - QE TYR 22 8.91 +/- 0.60 1.761% * 0.3998% (0.97 0.02 0.02) = 0.007% HB2 GLN 49 - QE TYR 22 12.00 +/- 0.35 0.276% * 0.3460% (0.84 0.02 0.02) = 0.001% HB VAL 84 - QE TYR 22 17.19 +/- 0.87 0.033% * 0.3824% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 7.12, residual support = 57.7: T HB3 LYS+ 34 - QE TYR 22 3.12 +/- 0.25 94.697% * 97.1496% (0.84 7.12 57.70) = 99.987% kept HB ILE 79 - QE TYR 22 6.08 +/- 0.43 1.952% * 0.2929% (0.90 0.02 0.02) = 0.006% HB ILE 9 - QE TYR 22 6.64 +/- 0.22 1.093% * 0.2243% (0.69 0.02 1.50) = 0.003% QB MET 18 - QE TYR 22 7.17 +/- 0.27 0.712% * 0.2496% (0.76 0.02 0.02) = 0.002% HB3 MET 26 - QE TYR 22 6.69 +/- 0.08 1.056% * 0.1008% (0.31 0.02 0.02) = 0.001% HB2 GLU- 19 - QE TYR 22 7.85 +/- 0.10 0.413% * 0.1343% (0.41 0.02 0.02) = 0.001% HG3 MET 46 - QE TYR 22 11.50 +/- 0.40 0.040% * 0.2929% (0.90 0.02 0.02) = 0.000% HG3 GLU- 60 - QE TYR 22 14.44 +/- 0.48 0.010% * 0.3237% (0.99 0.02 0.02) = 0.000% HG3 GLN 49 - QE TYR 22 12.97 +/- 0.41 0.020% * 0.1114% (0.34 0.02 0.02) = 0.000% QB LYS+ 99 - QE TYR 22 19.96 +/- 2.98 0.003% * 0.2929% (0.90 0.02 0.02) = 0.000% QG MET 102 - QE TYR 22 21.43 +/- 3.94 0.002% * 0.1849% (0.57 0.02 0.02) = 0.000% T QG MET 96 - QE TYR 22 21.84 +/- 2.79 0.001% * 0.1718% (0.53 0.02 0.02) = 0.000% HB VAL 97 - QE TYR 22 23.80 +/- 3.38 0.001% * 0.1981% (0.61 0.02 0.02) = 0.000% HB VAL 114 - QE TYR 22 50.79 +/- 6.34 0.000% * 0.2728% (0.84 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.80, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.34, support = 4.48, residual support = 47.0: HD2 LYS+ 20 - QE TYR 22 3.62 +/- 0.49 60.008% * 96.0934% (0.34 4.49 47.13) = 99.676% kept HG LEU 35 - QE TYR 22 4.04 +/- 0.50 34.727% * 0.4708% (0.38 0.02 4.18) = 0.283% HB2 LEU 35 - QE TYR 22 5.62 +/- 0.35 4.476% * 0.4708% (0.38 0.02 4.18) = 0.036% QG2 THR 10 - QE TYR 22 7.98 +/- 0.29 0.545% * 0.2682% (0.21 0.02 0.02) = 0.003% HB3 MET 46 - QE TYR 22 10.95 +/- 0.29 0.077% * 0.7103% (0.57 0.02 0.02) = 0.001% QB GLU- 3 - QE TYR 22 11.24 +/- 0.26 0.066% * 0.8116% (0.65 0.02 0.02) = 0.001% HB2 LEU 61 - QE TYR 22 11.04 +/- 0.38 0.076% * 0.2483% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 14.09 +/- 0.37 0.017% * 0.4558% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 66 - QE TYR 22 15.74 +/- 0.18 0.009% * 0.4708% (0.38 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.58, residual support = 57.7: HG2 LYS+ 34 - QE TYR 22 2.66 +/- 0.58 83.701% * 97.0883% (0.99 5.59 57.70) = 99.960% kept HB2 LEU 7 - QE TYR 22 3.94 +/- 0.39 11.201% * 0.1707% (0.49 0.02 40.90) = 0.024% HD3 LYS+ 34 - QE TYR 22 4.86 +/- 0.08 3.439% * 0.3385% (0.97 0.02 57.70) = 0.014% HG LEU 7 - QE TYR 22 5.78 +/- 0.38 1.290% * 0.1083% (0.31 0.02 40.90) = 0.002% QG2 THR 10 - QE TYR 22 7.98 +/- 0.29 0.166% * 0.2244% (0.64 0.02 0.02) = 0.000% HB VAL 73 - QE TYR 22 9.28 +/- 0.38 0.071% * 0.2930% (0.84 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 22 8.33 +/- 0.57 0.117% * 0.0541% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 47 - QE TYR 22 13.38 +/- 0.42 0.007% * 0.3438% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 58 - QE TYR 22 14.09 +/- 0.37 0.006% * 0.3430% (0.98 0.02 0.02) = 0.000% QD LYS+ 92 - QE TYR 22 21.32 +/- 0.92 0.000% * 0.3146% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - QE TYR 22 19.73 +/- 3.21 0.001% * 0.0614% (0.18 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 22 58.60 +/- 5.86 0.000% * 0.2681% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 22 62.18 +/- 5.91 0.000% * 0.3043% (0.87 0.02 0.02) = 0.000% QB LYS+ 118 - QE TYR 22 55.09 +/- 5.64 0.000% * 0.0875% (0.25 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 142 (1.36, 6.50, 117.69 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 5.64, residual support = 47.1: HB2 LYS+ 20 - QE TYR 22 3.14 +/- 0.10 92.433% * 96.9935% (0.69 5.64 47.13) = 99.965% kept HB3 LEU 7 - QE TYR 22 5.42 +/- 0.69 5.339% * 0.4961% (0.99 0.02 40.90) = 0.030% HB3 LEU 35 - QE TYR 22 6.17 +/- 0.27 1.681% * 0.1545% (0.31 0.02 4.18) = 0.003% QG2 THR 10 - QE TYR 22 7.98 +/- 0.29 0.357% * 0.4687% (0.94 0.02 0.02) = 0.002% HG LEU 28 - QE TYR 22 9.82 +/- 0.49 0.105% * 0.3238% (0.65 0.02 0.02) = 0.000% HB3 LEU 28 - QE TYR 22 10.30 +/- 0.34 0.076% * 0.3438% (0.69 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 22 14.89 +/- 0.44 0.008% * 0.4831% (0.97 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 22 33.72 +/- 5.49 0.000% * 0.4831% (0.97 0.02 0.02) = 0.000% QG LYS+ 120 - QE TYR 22 61.33 +/- 5.67 0.000% * 0.1545% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 58.63 +/- 6.07 0.000% * 0.0991% (0.20 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 6.75, residual support = 47.1: T HB3 LYS+ 20 - QE TYR 22 2.05 +/- 0.11 98.029% * 98.0005% (0.65 6.75 47.13) = 99.999% kept HG3 LYS+ 20 - QE TYR 22 4.12 +/- 0.34 1.902% * 0.0608% (0.14 0.02 47.13) = 0.001% HB3 LEU 68 - QE TYR 22 8.65 +/- 0.15 0.018% * 0.4145% (0.92 0.02 0.02) = 0.000% QG2 THR 10 - QE TYR 22 7.98 +/- 0.29 0.032% * 0.1633% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 78 - QE TYR 22 9.49 +/- 0.40 0.011% * 0.4145% (0.92 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 22 11.47 +/- 0.94 0.004% * 0.3750% (0.84 0.02 0.02) = 0.000% QG2 THR 2 - QE TYR 22 12.62 +/- 0.92 0.002% * 0.3595% (0.80 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE TYR 22 13.54 +/- 0.62 0.001% * 0.1120% (0.25 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 22 35.82 +/- 5.48 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 144 (0.89, 6.50, 117.69 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.2, residual support = 40.9: QD1 LEU 7 - QE TYR 22 3.62 +/- 0.08 87.882% * 98.1948% (0.65 5.20 40.90) = 99.958% kept QG2 VAL 38 - QE TYR 22 5.85 +/- 0.24 5.068% * 0.5386% (0.92 0.02 0.02) = 0.032% QD2 LEU 37 - QE TYR 22 6.69 +/- 1.08 3.484% * 0.1022% (0.18 0.02 0.02) = 0.004% QD1 LEU 50 - QE TYR 22 8.29 +/- 0.78 0.732% * 0.2398% (0.41 0.02 0.02) = 0.002% QG1 VAL 73 - QE TYR 22 7.38 +/- 0.56 1.432% * 0.1155% (0.20 0.02 0.02) = 0.002% QG1 VAL 39 - QE TYR 22 7.29 +/- 0.36 1.397% * 0.1155% (0.20 0.02 0.02) = 0.002% QG1 VAL 97 - QE TYR 22 19.49 +/- 2.76 0.005% * 0.1155% (0.20 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 22 42.75 +/- 4.98 0.000% * 0.5783% (0.99 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 2.09, residual support = 4.17: T QD2 LEU 35 - QE TYR 22 3.31 +/- 0.56 97.094% * 96.2865% (0.31 2.09 4.18) = 99.955% kept QG2 ILE 48 - QE TYR 22 6.84 +/- 0.88 2.264% * 1.1215% (0.38 0.02 0.02) = 0.027% QD1 LEU 61 - QE TYR 22 8.64 +/- 1.17 0.642% * 2.5920% (0.87 0.02 0.02) = 0.018% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.92, residual support = 13.5: T QD2 LEU 31 - QE TYR 22 2.45 +/- 0.50 99.989% * 93.4744% (0.25 0.92 13.53) = 99.999% kept HB3 ARG+ 74 - QE TYR 22 12.72 +/- 0.34 0.011% * 6.5256% (0.80 0.02 0.02) = 0.001% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.64, residual support = 129.6: T QD2 LEU 57 - QE PHE 51 2.91 +/- 0.39 100.000% *100.0000% (0.34 7.64 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 8.92, residual support = 129.6: QD2 LEU 57 - QD PHE 51 3.44 +/- 0.37 100.000% *100.0000% (0.40 8.92 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.232, support = 4.11, residual support = 130.0: HA PHE 51 - QE PHE 51 4.71 +/- 0.15 98.717% * 98.5591% (0.23 4.11 130.01) = 99.981% kept HA LEU 7 - QE PHE 51 9.80 +/- 0.39 1.283% * 1.4409% (0.70 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.02: HA LEU 7 - QD PHE 51 8.13 +/- 0.34 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.63 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.171, support = 3.13, residual support = 27.2: HA GLN 56 - QD PHE 51 3.58 +/- 0.23 96.256% * 86.5084% (0.17 3.14 27.27) = 99.882% kept HA LYS+ 58 - QD PHE 51 6.49 +/- 0.23 2.975% * 3.1428% (0.98 0.02 39.89) = 0.112% HA1 GLY 59 - QD PHE 51 8.20 +/- 0.29 0.716% * 0.4860% (0.15 0.02 3.41) = 0.004% HA ASP- 70 - QD PHE 51 14.83 +/- 0.48 0.021% * 2.0376% (0.63 0.02 0.02) = 0.001% HA VAL 4 - QD PHE 51 16.23 +/- 0.36 0.012% * 2.7322% (0.85 0.02 0.02) = 0.000% HB2 SER 67 - QD PHE 51 16.02 +/- 0.60 0.013% * 1.4121% (0.44 0.02 0.02) = 0.000% HA ALA 65 - QD PHE 51 18.34 +/- 0.41 0.006% * 0.7013% (0.22 0.02 0.02) = 0.000% HA ARG+ 110 - QD PHE 51 41.73 +/- 6.44 0.000% * 2.9796% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 2.96, residual support = 25.2: T HB2 HIS 80 - QE PHE 51 2.87 +/- 0.38 99.588% * 96.4964% (0.41 2.96 25.20) = 99.994% kept QB TYR 77 - QE PHE 51 7.63 +/- 0.36 0.390% * 1.3143% (0.82 0.02 15.49) = 0.005% HA ARG+ 74 - QE PHE 51 13.46 +/- 0.48 0.013% * 0.9210% (0.57 0.02 0.02) = 0.000% HD2 ARG+ 74 - QE PHE 51 14.60 +/- 0.61 0.008% * 1.2683% (0.79 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 11 chemical-shift based assignments, quality = 0.257, support = 3.72, residual support = 129.6: T HB2 PHE 51 - QE PHE 51 4.43 +/- 0.03 77.998% * 93.3316% (0.26 3.73 130.01) = 99.714% kept HB2 ASP- 55 - QE PHE 51 5.77 +/- 0.42 17.464% * 1.0499% (0.54 0.02 14.19) = 0.251% HB2 ASP- 52 - QE PHE 51 7.86 +/- 0.49 2.659% * 0.5536% (0.28 0.02 46.21) = 0.020% HB3 PHE 91 - QE PHE 51 11.52 +/- 1.30 0.348% * 1.5352% (0.79 0.02 0.02) = 0.007% HE3 LYS+ 58 - QE PHE 51 9.52 +/- 0.29 0.807% * 0.2504% (0.13 0.02 39.89) = 0.003% HD3 ARG+ 47 - QE PHE 51 10.16 +/- 0.45 0.565% * 0.3212% (0.17 0.02 0.02) = 0.002% HE3 LYS+ 32 - QE PHE 51 14.59 +/- 1.36 0.075% * 1.0499% (0.54 0.02 0.02) = 0.001% HG2 MET 26 - QE PHE 51 15.73 +/- 0.58 0.040% * 0.8539% (0.44 0.02 0.02) = 0.000% HE2 LYS+ 33 - QE PHE 51 17.49 +/- 0.89 0.022% * 0.2504% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE PHE 51 17.79 +/- 1.08 0.020% * 0.2504% (0.13 0.02 0.02) = 0.000% HB3 TYR 107 - QE PHE 51 33.58 +/- 6.21 0.001% * 0.5536% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 3.86, residual support = 130.0: HB3 PHE 51 - QE PHE 51 4.51 +/- 0.03 99.833% * 97.1658% (0.21 3.86 130.01) = 99.997% kept HB2 TYR 5 - QE PHE 51 14.26 +/- 0.46 0.102% * 2.0033% (0.83 0.02 0.02) = 0.002% HG2 GLU- 36 - QE PHE 51 15.44 +/- 0.79 0.065% * 0.8309% (0.34 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 25.2: T HB3 HIS 80 - QE PHE 51 2.07 +/- 0.18 99.990% * 95.8904% (0.75 2.96 25.20) = 100.000% kept HB3 TYR 5 - QE PHE 51 13.02 +/- 0.43 0.002% * 0.4967% (0.57 0.02 0.02) = 0.000% QG MET 18 - QE PHE 51 11.34 +/- 0.57 0.004% * 0.1803% (0.21 0.02 0.02) = 0.000% HB3 ASP- 6 - QE PHE 51 14.41 +/- 0.44 0.001% * 0.6841% (0.79 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 51 15.27 +/- 0.33 0.001% * 0.7167% (0.83 0.02 0.02) = 0.000% QB ASN 29 - QE PHE 51 15.30 +/- 0.52 0.001% * 0.6485% (0.75 0.02 0.02) = 0.000% HB3 ASP- 93 - QE PHE 51 17.19 +/- 1.49 0.000% * 0.6040% (0.70 0.02 0.02) = 0.000% QE LYS+ 99 - QE PHE 51 19.65 +/- 2.09 0.000% * 0.6676% (0.77 0.02 0.02) = 0.000% HB3 ASP- 70 - QE PHE 51 16.99 +/- 0.82 0.000% * 0.1116% (0.13 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 3.08, residual support = 11.4: T HB2 GLN 49 - QE PHE 51 2.48 +/- 0.72 99.039% * 95.7580% (0.23 3.08 11.40) = 99.993% kept HG2 GLN 56 - QE PHE 51 7.37 +/- 0.51 0.913% * 0.6904% (0.26 0.02 27.27) = 0.007% HB VAL 84 - QE PHE 51 11.64 +/- 0.51 0.026% * 0.8395% (0.31 0.02 0.02) = 0.000% HG2 GLU- 19 - QE PHE 51 14.62 +/- 0.79 0.011% * 1.7094% (0.64 0.02 0.02) = 0.000% HB3 TYR 22 - QE PHE 51 14.08 +/- 0.66 0.011% * 1.0028% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.696, support = 2.27, residual support = 11.4: T HB3 GLN 49 - QE PHE 51 3.39 +/- 0.68 62.583% * 94.3441% (0.70 2.28 11.40) = 99.706% kept T HB2 LEU 57 - QE PHE 51 4.14 +/- 1.17 29.198% * 0.4076% (0.34 0.02 129.60) = 0.201% QG2 THR 10 - QE PHE 51 5.17 +/- 0.51 6.535% * 0.7134% (0.60 0.02 0.02) = 0.079% HB3 LYS+ 58 - QE PHE 51 7.16 +/- 0.25 0.616% * 0.8833% (0.74 0.02 39.89) = 0.009% QD LYS+ 58 - QE PHE 51 7.20 +/- 0.51 0.834% * 0.2472% (0.21 0.02 39.89) = 0.003% HG2 ARG+ 47 - QE PHE 51 8.81 +/- 0.51 0.192% * 0.2757% (0.23 0.02 0.02) = 0.001% HB VAL 73 - QE PHE 51 11.78 +/- 0.42 0.030% * 0.4445% (0.37 0.02 0.02) = 0.000% HB3 LEU 37 - QE PHE 51 18.21 +/- 0.51 0.002% * 0.9893% (0.83 0.02 0.02) = 0.000% QD LYS+ 66 - QE PHE 51 18.01 +/- 0.43 0.002% * 0.8601% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 16.80 +/- 0.42 0.004% * 0.2757% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 51 16.78 +/- 0.49 0.004% * 0.2208% (0.19 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 48.22 +/- 6.50 0.000% * 0.3382% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.285, support = 5.57, residual support = 129.5: T HB3 LEU 57 - QE PHE 51 3.69 +/- 0.53 84.218% * 96.3229% (0.28 5.58 129.60) = 99.898% kept QG2 THR 10 - QE PHE 51 5.17 +/- 0.51 15.356% * 0.5108% (0.42 0.02 0.02) = 0.097% HG13 ILE 48 - QE PHE 51 9.52 +/- 0.77 0.373% * 1.0031% (0.83 0.02 0.02) = 0.005% QG2 THR 42 - QE PHE 51 15.25 +/- 0.40 0.021% * 0.9077% (0.75 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 51 14.20 +/- 0.63 0.032% * 0.1772% (0.15 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 51 35.99 +/- 5.98 0.000% * 0.2003% (0.17 0.02 0.02) = 0.000% QG LYS+ 118 - QE PHE 51 56.10 +/- 6.17 0.000% * 0.8779% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 5.61, residual support = 129.5: QD1 LEU 57 - QE PHE 51 4.07 +/- 0.64 77.550% * 97.3673% (0.37 5.62 129.60) = 99.894% kept QD1 ILE 79 - QE PHE 51 5.94 +/- 0.76 11.889% * 0.3467% (0.37 0.02 7.07) = 0.055% QG2 ILE 48 - QE PHE 51 6.93 +/- 0.40 4.002% * 0.5002% (0.54 0.02 0.02) = 0.026% QD2 LEU 35 - QE PHE 51 8.22 +/- 0.64 1.651% * 0.5615% (0.61 0.02 0.02) = 0.012% QD1 LEU 61 - QE PHE 51 7.18 +/- 0.75 3.853% * 0.1530% (0.17 0.02 0.02) = 0.008% QG2 VAL 73 - QE PHE 51 8.86 +/- 0.60 1.013% * 0.3179% (0.34 0.02 0.02) = 0.004% QG2 VAL 4 - QE PHE 51 16.16 +/- 0.33 0.024% * 0.3467% (0.37 0.02 0.02) = 0.000% QG1 VAL 4 - QE PHE 51 16.86 +/- 0.33 0.018% * 0.4068% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 9.5, residual support = 129.6: T HA LEU 57 - QD PHE 51 3.22 +/- 0.43 100.000% *100.0000% (0.82 9.50 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.3, residual support = 25.1: T HB2 HIS 80 - QD PHE 51 4.79 +/- 0.32 70.695% * 98.1605% (0.75 3.31 25.20) = 99.687% kept QB TYR 77 - QD PHE 51 5.67 +/- 0.36 28.650% * 0.7499% (0.95 0.02 15.49) = 0.309% HD2 ARG+ 74 - QD PHE 51 12.46 +/- 0.62 0.247% * 0.7702% (0.97 0.02 0.02) = 0.003% T HA ARG+ 74 - QD PHE 51 11.43 +/- 0.49 0.408% * 0.3195% (0.40 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.5, residual support = 129.6: HA LEU 57 - QE PHE 51 3.79 +/- 0.24 100.000% *100.0000% (0.83 7.50 129.60) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 5.23, residual support = 130.0: O T HB2 PHE 51 - QD PHE 51 2.31 +/- 0.10 98.331% * 90.1449% (0.13 5.23 130.01) = 99.979% kept HB2 ASP- 55 - QD PHE 51 4.87 +/- 0.23 1.185% * 0.9563% (0.37 0.02 14.19) = 0.013% HB2 ASP- 52 - QD PHE 51 5.76 +/- 0.50 0.472% * 1.5455% (0.59 0.02 46.21) = 0.008% HB3 PHE 91 - QD PHE 51 13.66 +/- 1.29 0.003% * 2.5256% (0.97 0.02 0.02) = 0.000% HD3 ARG+ 47 - QD PHE 51 11.91 +/- 0.34 0.005% * 1.0476% (0.40 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD PHE 51 14.86 +/- 1.24 0.002% * 2.2853% (0.88 0.02 0.02) = 0.000% HG2 MET 26 - QD PHE 51 14.85 +/- 0.54 0.001% * 0.7085% (0.27 0.02 0.02) = 0.000% HB2 TYR 100 - QD PHE 51 24.99 +/- 2.70 0.000% * 0.3932% (0.15 0.02 0.02) = 0.000% HB3 TYR 107 - QD PHE 51 34.88 +/- 6.02 0.000% * 0.3932% (0.15 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 5.29, residual support = 130.0: O T HB3 PHE 51 - QD PHE 51 2.60 +/- 0.11 99.990% * 97.2358% (0.19 5.29 130.01) = 100.000% kept T HB2 TYR 5 - QD PHE 51 12.58 +/- 0.42 0.008% * 1.8592% (0.98 0.02 0.02) = 0.000% HG2 GLU- 36 - QD PHE 51 15.99 +/- 0.77 0.002% * 0.9050% (0.48 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.634, support = 3.31, residual support = 25.2: HB3 HIS 80 - QD PHE 51 3.70 +/- 0.35 99.616% * 94.9146% (0.63 3.31 25.20) = 99.998% kept HB3 ASP- 6 - QD PHE 51 12.63 +/- 0.44 0.076% * 0.8798% (0.97 0.02 0.02) = 0.001% T HB3 TYR 5 - QD PHE 51 11.25 +/- 0.39 0.160% * 0.3649% (0.40 0.02 0.02) = 0.001% T HB3 ASP- 75 - QD PHE 51 13.24 +/- 0.32 0.057% * 0.7414% (0.82 0.02 0.02) = 0.000% QB ASN 29 - QD PHE 51 15.24 +/- 0.41 0.024% * 0.8876% (0.98 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD PHE 51 14.83 +/- 1.21 0.034% * 0.2468% (0.27 0.02 0.02) = 0.000% HB3 ASP- 70 - QD PHE 51 15.73 +/- 0.75 0.022% * 0.3028% (0.33 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 51 21.07 +/- 2.21 0.004% * 0.8856% (0.98 0.02 0.02) = 0.000% HB3 ASP- 93 - QD PHE 51 19.30 +/- 1.52 0.006% * 0.5025% (0.55 0.02 0.02) = 0.000% QB MET 102 - QD PHE 51 24.07 +/- 2.97 0.002% * 0.2740% (0.30 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.41, residual support = 11.4: HB2 GLN 49 - QD PHE 51 4.06 +/- 0.43 99.694% * 95.3851% (0.82 1.41 11.40) = 99.995% kept HB3 TYR 22 - QD PHE 51 12.82 +/- 0.68 0.136% * 1.5609% (0.95 0.02 0.02) = 0.002% HG2 GLU- 19 - QD PHE 51 13.85 +/- 0.90 0.085% * 1.5609% (0.95 0.02 0.02) = 0.001% HB VAL 84 - QD PHE 51 13.65 +/- 0.51 0.085% * 1.4931% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.294, support = 4.15, residual support = 86.7: QD1 LEU 57 - QD PHE 51 5.14 +/- 0.44 41.735% * 62.8044% (0.44 6.21 129.60) = 66.932% kept QD1 ILE 79 - QD PHE 51 5.31 +/- 0.55 35.996% * 35.8609% (0.44 3.54 7.07) = 32.963% QG2 ILE 48 - QD PHE 51 7.37 +/- 0.22 4.632% * 0.2920% (0.63 0.02 0.02) = 0.035% T QG2 VAL 73 - QD PHE 51 7.39 +/- 0.65 5.430% * 0.1856% (0.40 0.02 0.02) = 0.026% QD2 LEU 35 - QD PHE 51 8.26 +/- 0.52 2.673% * 0.3278% (0.71 0.02 0.02) = 0.022% QD1 LEU 61 - QD PHE 51 6.76 +/- 0.61 9.403% * 0.0893% (0.19 0.02 0.02) = 0.021% QG2 VAL 4 - QD PHE 51 14.62 +/- 0.31 0.076% * 0.2024% (0.44 0.02 0.02) = 0.000% QG1 VAL 4 - QD PHE 51 15.49 +/- 0.28 0.054% * 0.2375% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.594, support = 6.54, residual support = 129.4: HB3 LEU 57 - QD PHE 51 4.33 +/- 0.43 67.102% * 97.9203% (0.59 6.54 129.60) = 99.879% kept QG2 THR 10 - QD PHE 51 4.99 +/- 0.47 32.209% * 0.2393% (0.48 0.02 0.02) = 0.117% HG13 ILE 48 - QD PHE 51 10.05 +/- 0.74 0.511% * 0.4667% (0.93 0.02 0.02) = 0.004% HG2 ARG+ 74 - QD PHE 51 12.10 +/- 0.66 0.151% * 0.1852% (0.37 0.02 0.02) = 0.000% QG2 THR 42 - QD PHE 51 16.16 +/- 0.39 0.026% * 0.4934% (0.98 0.02 0.02) = 0.000% QG2 THR 111 - QD PHE 51 37.07 +/- 5.83 0.000% * 0.2028% (0.40 0.02 0.02) = 0.000% QG LYS+ 118 - QD PHE 51 57.34 +/- 6.08 0.000% * 0.4923% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 1.94, residual support = 6.94: HG13 ILE 79 - QD PHE 51 5.07 +/- 0.50 29.421% * 90.9232% (0.63 1.97 7.07) = 98.273% kept QG2 THR 10 - QD PHE 51 4.99 +/- 0.47 32.222% * 1.1279% (0.78 0.02 0.02) = 1.335% HG LEU 50 - QD PHE 51 5.00 +/- 0.77 37.260% * 0.2493% (0.17 0.02 62.52) = 0.341% HG12 ILE 48 - QD PHE 51 9.39 +/- 0.81 0.765% * 1.2350% (0.85 0.02 0.02) = 0.035% HB3 LEU 31 - QD PHE 51 11.71 +/- 0.65 0.175% * 1.3468% (0.93 0.02 0.02) = 0.009% QG LYS+ 92 - QD PHE 51 15.11 +/- 2.04 0.066% * 1.2769% (0.88 0.02 0.02) = 0.003% QG LYS+ 21 - QD PHE 51 13.96 +/- 0.38 0.059% * 1.4206% (0.98 0.02 0.02) = 0.003% HB3 LYS+ 21 - QD PHE 51 15.67 +/- 0.43 0.029% * 0.6930% (0.48 0.02 0.02) = 0.001% QG LYS+ 99 - QD PHE 51 21.30 +/- 2.06 0.005% * 0.9211% (0.63 0.02 0.02) = 0.000% QB ALA 116 - QD PHE 51 48.26 +/- 5.84 0.000% * 0.8061% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.07 A, kept. Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 0.0133, residual support = 0.0133: HA GLU- 60 - QD TYR 77 10.29 +/- 0.49 55.312% * 61.3541% (0.28 0.02 0.02) = 66.274% kept HA GLU- 19 - QD TYR 77 10.66 +/- 0.29 44.688% * 38.6459% (0.18 0.02 0.02) = 33.726% Distance limit 5.50 A violated in 20 structures by 4.79 A, eliminated. Peak unassigned. Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 4.31, residual support = 78.9: T HA TYR 77 - QD TYR 77 2.70 +/- 0.37 99.989% * 91.6451% (0.15 4.31 78.90) = 100.000% kept HA THR 62 - QD TYR 77 14.06 +/- 0.26 0.006% * 1.0336% (0.38 0.02 0.02) = 0.000% HA ALA 13 - QD TYR 77 18.91 +/- 0.40 0.001% * 1.8918% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - QD TYR 77 20.26 +/- 0.42 0.001% * 2.6996% (0.98 0.02 0.02) = 0.000% HA ASP- 90 - QD TYR 77 19.51 +/- 0.97 0.001% * 0.6867% (0.25 0.02 0.02) = 0.000% HA THR 14 - QD TYR 77 18.13 +/- 0.54 0.001% * 0.3727% (0.14 0.02 0.02) = 0.000% HA MET 102 - QD TYR 77 30.90 +/- 3.20 0.000% * 1.6704% (0.61 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.231, support = 0.0167, residual support = 0.0167: HA GLU- 60 - QE TYR 77 10.58 +/- 0.50 76.050% * 61.3541% (0.28 0.02 0.02) = 83.447% kept HA GLU- 19 - QE TYR 77 12.87 +/- 0.30 23.950% * 38.6459% (0.17 0.02 0.02) = 16.553% Distance limit 5.50 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 3.36, residual support = 78.9: HA TYR 77 - QE TYR 77 4.48 +/- 0.13 99.948% * 97.6693% (0.56 3.36 78.90) = 100.000% kept HA ASP- 30 - QE TYR 77 17.21 +/- 0.29 0.031% * 0.5005% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - QE TYR 77 21.43 +/- 0.47 0.008% * 0.5821% (0.56 0.02 0.02) = 0.000% HA ALA 13 - QE TYR 77 20.41 +/- 0.46 0.011% * 0.2289% (0.22 0.02 0.02) = 0.000% HA MET 102 - QE TYR 77 32.48 +/- 3.40 0.001% * 1.0192% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.89, residual support = 78.9: O T QB TYR 77 - QD TYR 77 2.18 +/- 0.03 97.819% * 98.4227% (0.28 4.89 78.90) = 99.980% kept HA ARG+ 74 - QD TYR 77 4.59 +/- 0.37 1.344% * 1.2551% (0.87 0.02 38.45) = 0.018% HD2 ARG+ 74 - QD TYR 77 5.23 +/- 0.77 0.836% * 0.3221% (0.22 0.02 38.45) = 0.003% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 2.43, residual support = 8.55: HA VAL 73 - QD TYR 77 3.33 +/- 0.48 99.994% * 95.2058% (0.15 2.43 8.55) = 100.000% kept HB2 PHE 16 - QD TYR 77 17.54 +/- 0.71 0.006% * 4.7942% (0.95 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.832, support = 0.747, residual support = 24.6: HE2 LYS+ 58 - QD TYR 77 4.55 +/- 0.24 77.900% * 94.0190% (0.84 0.75 24.66) = 99.661% kept HB2 ASP- 52 - QD TYR 77 5.71 +/- 0.33 22.000% * 1.1265% (0.38 0.02 2.25) = 0.337% HD3 ARG+ 47 - QD TYR 77 16.07 +/- 0.22 0.039% * 1.6994% (0.57 0.02 0.02) = 0.001% HE3 LYS+ 32 - QD TYR 77 15.35 +/- 1.13 0.059% * 0.4631% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QD TYR 77 28.73 +/- 3.53 0.002% * 2.6920% (0.90 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 1 structures by 0.01 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.642, support = 0.0143, residual support = 0.0143: HB3 GLN 56 - QD TYR 77 6.80 +/- 0.20 66.101% * 21.7473% (0.90 0.02 0.02) = 71.594% kept HB2 LEU 71 - QD TYR 77 7.79 +/- 0.40 29.903% * 16.6569% (0.69 0.02 0.02) = 24.807% HB3 GLU- 19 - QD TYR 77 12.31 +/- 0.80 2.051% * 22.9387% (0.95 0.02 0.02) = 2.343% HB2 LYS+ 66 - QD TYR 77 12.70 +/- 0.36 1.556% * 13.7287% (0.57 0.02 0.02) = 1.064% HB3 LYS+ 33 - QD TYR 77 16.60 +/- 0.32 0.313% * 8.2716% (0.34 0.02 0.02) = 0.129% QB GLU- 94 - QD TYR 77 22.25 +/- 2.51 0.076% * 16.6569% (0.69 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 20 structures by 1.30 A, eliminated. Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 10 chemical-shift based assignments, quality = 0.198, support = 5.9, residual support = 24.1: HG LEU 50 - QD TYR 77 2.72 +/- 0.63 98.040% * 89.4533% (0.20 5.90 24.10) = 99.975% kept HG13 ILE 79 - QD TYR 77 7.03 +/- 0.98 1.362% * 1.0521% (0.69 0.02 0.02) = 0.016% QG2 THR 10 - QD TYR 77 7.59 +/- 0.16 0.415% * 1.2094% (0.79 0.02 0.02) = 0.006% QG LYS+ 21 - QD TYR 77 10.04 +/- 0.23 0.069% * 1.5316% (1.00 0.02 0.02) = 0.001% HB3 LEU 31 - QD TYR 77 10.61 +/- 0.29 0.058% * 1.4781% (0.97 0.02 0.02) = 0.001% HG12 ILE 48 - QD TYR 77 11.79 +/- 0.88 0.030% * 1.2793% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD TYR 77 12.24 +/- 0.32 0.024% * 0.6867% (0.45 0.02 0.02) = 0.000% QG LYS+ 92 - QD TYR 77 20.36 +/- 2.20 0.001% * 1.3286% (0.87 0.02 0.02) = 0.000% QG LYS+ 99 - QD TYR 77 24.83 +/- 2.72 0.000% * 1.0521% (0.69 0.02 0.02) = 0.000% QB ALA 116 - QD TYR 77 51.22 +/- 5.64 0.000% * 0.9290% (0.61 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.54, residual support = 38.5: T HB3 ARG+ 74 - QD TYR 77 3.06 +/- 0.33 100.000% *100.0000% (0.69 2.54 38.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.75, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.67, support = 0.0154, residual support = 0.0154: QD1 LEU 61 - QD TYR 77 6.67 +/- 0.35 78.320% * 32.0059% (0.87 0.02 0.02) = 77.245% kept QG2 ILE 48 - QD TYR 77 9.19 +/- 0.24 11.582% * 34.9034% (0.95 0.02 0.02) = 12.457% QD2 LEU 35 - QD TYR 77 9.44 +/- 0.27 10.098% * 33.0907% (0.90 0.02 0.02) = 10.298% Distance limit 5.25 A violated in 20 structures by 1.42 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.75, residual support = 24.1: T QD1 LEU 50 - QD TYR 77 2.12 +/- 0.39 99.510% * 97.9716% (0.65 4.75 24.10) = 99.998% kept QD1 LEU 7 - QD TYR 77 5.77 +/- 0.33 0.396% * 0.5537% (0.87 0.02 15.71) = 0.002% QD1 LEU 68 - QD TYR 77 7.51 +/- 0.32 0.089% * 0.1775% (0.28 0.02 0.02) = 0.000% QG2 VAL 38 - QD TYR 77 12.76 +/- 0.27 0.004% * 0.4635% (0.73 0.02 0.02) = 0.000% QD2 LEU 37 - QD TYR 77 15.61 +/- 0.73 0.001% * 0.2177% (0.34 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 77 46.84 +/- 5.29 0.000% * 0.6160% (0.97 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.5, residual support = 20.6: HA1 GLY 53 - QE TYR 77 5.04 +/- 0.16 99.996% * 97.8271% (0.98 1.50 20.57) = 100.000% kept HA VAL 97 - QE TYR 77 29.64 +/- 3.38 0.004% * 1.2588% (0.94 0.02 0.02) = 0.000% HA VAL 114 - QE TYR 77 57.33 +/- 7.08 0.000% * 0.9141% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.5, residual support = 20.6: HA2 GLY 53 - QE TYR 77 4.25 +/- 0.34 100.000% * 95.8941% (0.25 1.50 20.57) = 100.000% kept HA2 GLY 108 - QE TYR 77 41.92 +/- 6.22 0.000% * 4.1059% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.147, support = 1.98, residual support = 41.7: QB TYR 77 - QE TYR 77 4.02 +/- 0.01 48.649% * 27.3691% (0.28 3.74 78.90) = 52.894% kept HA ARG+ 74 - QE TYR 77 4.92 +/- 0.30 16.296% * 72.5136% (0.87 3.17 38.45) = 46.943% HD2 ARG+ 74 - QE TYR 77 4.39 +/- 0.77 35.055% * 0.1173% (0.22 0.02 38.45) = 0.163% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 2.4, residual support = 8.55: HA VAL 73 - QE TYR 77 4.11 +/- 0.62 99.989% * 99.7135% (0.99 2.40 8.55) = 100.000% kept HB2 PHE 16 - QE TYR 77 19.52 +/- 0.71 0.011% * 0.2865% (0.34 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.75, residual support = 24.7: T HE2 LYS+ 58 - QE TYR 77 2.55 +/- 0.62 92.269% * 99.0052% (0.83 4.75 24.66) = 99.984% kept T HB2 ASP- 52 - QE TYR 77 4.56 +/- 0.38 7.728% * 0.1874% (0.37 0.02 2.25) = 0.016% HD3 ARG+ 47 - QE TYR 77 17.21 +/- 0.29 0.001% * 0.2826% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 32 - QE TYR 77 16.61 +/- 1.20 0.002% * 0.0770% (0.15 0.02 0.02) = 0.000% HB2 TYR 100 - QE TYR 77 30.27 +/- 3.74 0.000% * 0.4477% (0.89 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 0.02, residual support = 15.5: HB3 PHE 51 - QE TYR 77 5.82 +/- 0.21 99.962% * 40.6356% (0.96 0.02 15.49) = 99.974% kept HB2 ASP- 93 - QE TYR 77 25.84 +/- 1.71 0.014% * 38.8691% (0.92 0.02 0.02) = 0.014% HB2 ASP- 44 - QE TYR 77 23.38 +/- 0.34 0.024% * 20.4954% (0.49 0.02 0.02) = 0.012% Distance limit 5.32 A violated in 20 structures by 0.50 A, eliminated. Peak unassigned. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 0.0162, residual support = 0.0162: HB3 GLN 56 - QE TYR 77 5.86 +/- 0.21 84.332% * 18.0982% (0.69 0.02 0.02) = 81.175% kept HB2 LEU 71 - QE TYR 77 8.00 +/- 0.48 14.112% * 23.6291% (0.89 0.02 0.02) = 17.735% HB3 GLU- 19 - QE TYR 77 14.48 +/- 0.82 0.407% * 26.2889% (1.00 0.02 0.02) = 0.570% HB2 LYS+ 66 - QE TYR 77 12.49 +/- 0.44 0.933% * 8.9873% (0.34 0.02 0.02) = 0.446% HB2 MET 46 - QE TYR 77 18.52 +/- 0.24 0.086% * 6.5698% (0.25 0.02 0.02) = 0.030% HB3 LYS+ 33 - QE TYR 77 18.15 +/- 0.39 0.097% * 4.6142% (0.17 0.02 0.02) = 0.024% QB GLU- 94 - QE TYR 77 22.91 +/- 2.68 0.034% * 11.8124% (0.45 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 19 structures by 0.37 A, eliminated. Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 3.0, residual support = 24.6: T QD LYS+ 58 - QE TYR 77 2.90 +/- 0.62 88.954% * 94.3289% (0.83 3.00 24.66) = 99.919% kept HB3 LYS+ 58 - QE TYR 77 4.81 +/- 0.62 10.540% * 0.6158% (0.82 0.02 24.66) = 0.077% HB3 GLN 49 - QE TYR 77 9.18 +/- 0.38 0.140% * 0.6755% (0.89 0.02 0.02) = 0.001% HB2 LEU 57 - QE TYR 77 9.39 +/- 0.33 0.110% * 0.7269% (0.96 0.02 0.02) = 0.001% QG2 THR 10 - QE TYR 77 9.17 +/- 0.16 0.138% * 0.5749% (0.76 0.02 0.02) = 0.001% QD LYS+ 69 - QE TYR 77 9.82 +/- 0.41 0.098% * 0.1319% (0.17 0.02 0.02) = 0.000% QD LYS+ 66 - QE TYR 77 13.85 +/- 0.32 0.012% * 0.6533% (0.87 0.02 0.02) = 0.000% T HG2 ARG+ 47 - QE TYR 77 16.55 +/- 0.38 0.004% * 0.6533% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 34 - QE TYR 77 17.45 +/- 0.54 0.003% * 0.4872% (0.65 0.02 0.02) = 0.000% HB3 LEU 37 - QE TYR 77 21.21 +/- 0.43 0.001% * 0.4568% (0.61 0.02 0.02) = 0.000% QB ARG+ 115 - QE TYR 77 53.62 +/- 6.47 0.000% * 0.6953% (0.92 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.645, support = 5.03, residual support = 38.5: T HB2 ARG+ 74 - QE TYR 77 2.83 +/- 0.42 99.548% * 97.8128% (0.65 5.03 38.45) = 99.998% kept QG2 THR 10 - QE TYR 77 9.17 +/- 0.16 0.123% * 0.5827% (0.97 0.02 0.02) = 0.001% HB3 LEU 7 - QE TYR 77 8.02 +/- 0.48 0.276% * 0.2050% (0.34 0.02 15.71) = 0.001% HG LEU 28 - QE TYR 77 11.49 +/- 1.21 0.035% * 0.4812% (0.80 0.02 0.02) = 0.000% QB ALA 65 - QE TYR 77 13.31 +/- 0.38 0.013% * 0.1189% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 77 15.59 +/- 0.43 0.005% * 0.1052% (0.17 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 39.25 +/- 6.46 0.000% * 0.1052% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 77 64.18 +/- 6.76 0.000% * 0.5890% (0.98 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 191 (0.89, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 1.56, residual support = 24.1: QD1 LEU 50 - QE TYR 77 3.12 +/- 0.43 94.522% * 89.7448% (0.37 1.56 24.10) = 99.947% kept QG1 VAL 73 - QE TYR 77 5.23 +/- 0.45 4.800% * 0.6805% (0.22 0.02 8.55) = 0.038% QD1 LEU 7 - QE TYR 77 7.38 +/- 0.33 0.649% * 1.8540% (0.61 0.02 15.71) = 0.014% QG2 VAL 38 - QE TYR 77 14.54 +/- 0.29 0.011% * 2.8916% (0.94 0.02 0.02) = 0.000% QG1 VAL 39 - QE TYR 77 14.38 +/- 0.47 0.012% * 0.6805% (0.22 0.02 0.02) = 0.000% QD2 LEU 37 - QE TYR 77 17.26 +/- 0.70 0.004% * 0.4716% (0.15 0.02 0.02) = 0.000% QG1 VAL 97 - QE TYR 77 24.27 +/- 2.81 0.001% * 0.6805% (0.22 0.02 0.02) = 0.000% QG1 VAL 114 - QE TYR 77 47.90 +/- 5.70 0.000% * 2.9963% (0.98 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 192 (0.75, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.874, support = 0.0175, residual support = 0.0175: QD1 LEU 61 - QE TYR 77 7.29 +/- 0.57 83.263% * 42.0856% (1.00 0.02 0.02) = 87.740% kept QG2 ILE 48 - QE TYR 77 10.49 +/- 0.38 9.869% * 30.6284% (0.72 0.02 0.02) = 7.569% QD2 LEU 35 - QE TYR 77 11.18 +/- 0.30 6.868% * 27.2860% (0.65 0.02 0.02) = 4.692% Distance limit 5.50 A violated in 20 structures by 1.79 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 5.93, residual support = 38.5: T HB3 ARG+ 74 - QE TYR 77 2.45 +/- 0.36 100.000% *100.0000% (0.69 5.93 38.45) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.75, residual support = 15.5: HB3 PHE 51 - QD TYR 77 4.65 +/- 0.14 99.986% * 99.3496% (0.95 4.75 15.49) = 100.000% kept HB2 ASP- 44 - QD TYR 77 22.10 +/- 0.29 0.009% * 0.2325% (0.53 0.02 0.02) = 0.000% HB2 ASP- 93 - QD TYR 77 24.87 +/- 1.52 0.005% * 0.4180% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 4.16, residual support = 84.8: O T HB2 HIS 80 - HD2 HIS 80 2.72 +/- 0.01 99.982% * 96.1973% (0.29 4.16 84.82) = 100.000% kept QB TYR 77 - HD2 HIS 80 11.70 +/- 0.17 0.016% * 1.3009% (0.82 0.02 0.02) = 0.000% HA ARG+ 74 - HD2 HIS 80 18.53 +/- 0.39 0.001% * 1.3009% (0.82 0.02 0.02) = 0.000% HD2 ARG+ 74 - HD2 HIS 80 20.38 +/- 0.54 0.001% * 1.2009% (0.76 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 3.45, residual support = 14.4: HB3 ASN 12 - HE1 HIS 80 4.04 +/- 0.36 100.000% *100.0000% (0.34 3.45 14.41) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 3.85, residual support = 84.8: O T HB3 HIS 80 - HD2 HIS 80 3.64 +/- 0.04 99.899% * 93.5710% (0.39 3.85 84.82) = 99.999% kept HE2 LYS+ 32 - HD2 HIS 80 14.59 +/- 1.05 0.027% * 0.5756% (0.46 0.02 0.02) = 0.000% QB ASN 29 - HD2 HIS 80 16.53 +/- 0.43 0.012% * 1.0916% (0.87 0.02 0.02) = 0.000% HB3 ASP- 93 - HD2 HIS 80 14.60 +/- 1.31 0.029% * 0.4034% (0.32 0.02 0.02) = 0.000% QE LYS+ 99 - HD2 HIS 80 18.06 +/- 2.31 0.009% * 1.0605% (0.85 0.02 0.02) = 0.000% HB3 ASP- 6 - HD2 HIS 80 18.67 +/- 0.32 0.006% * 1.0257% (0.82 0.02 0.02) = 0.000% HB3 TYR 5 - HD2 HIS 80 17.11 +/- 0.14 0.009% * 0.2633% (0.21 0.02 0.02) = 0.000% HB3 ASP- 75 - HD2 HIS 80 20.35 +/- 0.32 0.003% * 0.7172% (0.57 0.02 0.02) = 0.000% QB MET 102 - HD2 HIS 80 21.89 +/- 3.39 0.003% * 0.6221% (0.50 0.02 0.02) = 0.000% HB3 ASP- 70 - HD2 HIS 80 21.32 +/- 0.86 0.003% * 0.6695% (0.54 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 3.16, residual support = 78.0: T HB2 GLN 49 - HD2 HIS 80 4.43 +/- 0.13 97.556% * 98.0066% (0.85 3.16 77.96) = 99.983% kept HB VAL 84 - HD2 HIS 80 8.31 +/- 0.36 2.382% * 0.6681% (0.91 0.02 0.02) = 0.017% HG2 GLU- 19 - HD2 HIS 80 16.93 +/- 0.51 0.032% * 0.6391% (0.87 0.02 0.02) = 0.000% HB3 TYR 22 - HD2 HIS 80 17.13 +/- 0.53 0.030% * 0.6862% (0.94 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.554, support = 2.56, residual support = 17.7: QG2 THR 10 - HD2 HIS 80 6.76 +/- 0.06 8.563% * 91.9793% (0.61 2.84 19.55) = 90.348% kept HB2 ARG+ 47 - HD2 HIS 80 4.52 +/- 0.31 90.181% * 0.9231% (0.87 0.02 0.02) = 9.549% QD LYS+ 92 - HD2 HIS 80 11.49 +/- 1.13 0.468% * 0.8007% (0.76 0.02 0.02) = 0.043% HB3 LYS+ 58 - HD2 HIS 80 11.64 +/- 0.43 0.330% * 0.9715% (0.92 0.02 0.02) = 0.037% HB2 LEU 7 - HD2 HIS 80 12.79 +/- 0.41 0.191% * 0.3753% (0.36 0.02 0.02) = 0.008% HB VAL 73 - HD2 HIS 80 15.88 +/- 0.37 0.050% * 0.9231% (0.87 0.02 0.02) = 0.005% HG LEU 7 - HD2 HIS 80 13.37 +/- 0.78 0.145% * 0.2226% (0.21 0.02 0.02) = 0.004% HD3 LYS+ 34 - HD2 HIS 80 17.78 +/- 0.27 0.026% * 0.9978% (0.94 0.02 0.02) = 0.003% HG2 LYS+ 34 - HD2 HIS 80 18.20 +/- 0.26 0.022% * 0.9978% (0.94 0.02 0.02) = 0.003% HB3 LEU 37 - HD2 HIS 80 18.05 +/- 0.42 0.024% * 0.2226% (0.21 0.02 0.02) = 0.001% QD LYS+ 119 - HD2 HIS 80 62.57 +/- 7.10 0.000% * 0.6469% (0.61 0.02 0.02) = 0.000% QD LYS+ 120 - HD2 HIS 80 66.41 +/- 7.00 0.000% * 0.7642% (0.72 0.02 0.02) = 0.000% QB LYS+ 118 - HD2 HIS 80 58.72 +/- 6.63 0.000% * 0.1751% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 20 structures by 1.26 A, eliminated. Peak unassigned. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.84, residual support = 3.62: QG1 VAL 82 - HD2 HIS 80 3.31 +/- 0.12 96.432% * 94.5992% (0.85 1.84 3.62) = 99.957% kept QD1 LEU 57 - HD2 HIS 80 6.18 +/- 0.85 2.911% * 1.0871% (0.89 0.02 0.02) = 0.035% QD1 ILE 79 - HD2 HIS 80 8.02 +/- 0.65 0.612% * 1.0871% (0.89 0.02 40.80) = 0.007% QG2 VAL 73 - HD2 HIS 80 12.18 +/- 0.58 0.041% * 1.1090% (0.91 0.02 0.02) = 0.001% QG2 VAL 4 - HD2 HIS 80 20.19 +/- 0.19 0.002% * 1.0871% (0.89 0.02 0.02) = 0.000% QG1 VAL 4 - HD2 HIS 80 20.56 +/- 0.17 0.002% * 1.0306% (0.85 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 0.746, residual support = 14.3: HA ASN 12 - HD2 HIS 80 5.40 +/- 0.13 69.254% * 96.9777% (0.82 0.75 14.41) = 99.527% kept HA GLN 49 - HD2 HIS 80 7.02 +/- 0.19 14.491% * 1.3366% (0.42 0.02 77.96) = 0.287% HA THR 10 - HD2 HIS 80 7.98 +/- 0.16 6.647% * 1.2257% (0.39 0.02 19.55) = 0.121% HA ILE 79 - HD2 HIS 80 7.50 +/- 0.02 9.607% * 0.4600% (0.15 0.02 40.80) = 0.065% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 4.44, residual support = 84.8: HA HIS 80 - HD2 HIS 80 4.57 +/- 0.03 100.000% *100.0000% (0.93 4.44 84.82) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.177, support = 3.45, residual support = 14.4: HB2 ASN 12 - HE1 HIS 80 4.63 +/- 0.35 99.933% * 97.9146% (0.18 3.45 14.41) = 99.999% kept HA VAL 73 - HE1 HIS 80 15.89 +/- 0.37 0.067% * 2.0854% (0.65 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.804, support = 1.86, residual support = 3.62: QG1 VAL 82 - HE1 HIS 80 4.57 +/- 0.07 96.258% * 94.6586% (0.80 1.86 3.62) = 99.956% kept QD1 LEU 57 - HE1 HIS 80 8.93 +/- 0.88 2.076% * 1.0751% (0.85 0.02 0.02) = 0.024% QD1 ILE 79 - HE1 HIS 80 9.37 +/- 0.60 1.465% * 1.0751% (0.85 0.02 40.80) = 0.017% QG2 VAL 73 - HE1 HIS 80 13.13 +/- 0.50 0.177% * 1.0968% (0.87 0.02 0.02) = 0.002% QG2 VAL 4 - HE1 HIS 80 20.10 +/- 0.17 0.013% * 1.0751% (0.85 0.02 0.02) = 0.000% QG1 VAL 4 - HE1 HIS 80 20.62 +/- 0.14 0.011% * 1.0193% (0.80 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.191, support = 5.45, residual support = 19.5: QG2 THR 10 - HE1 HIS 80 5.07 +/- 0.05 83.875% * 95.7116% (0.19 5.46 19.55) = 99.690% kept QB ALA 81 - HE1 HIS 80 6.71 +/- 0.07 15.712% * 1.5504% (0.85 0.02 44.68) = 0.303% HB3 LEU 50 - HE1 HIS 80 12.81 +/- 0.32 0.326% * 1.3690% (0.75 0.02 2.22) = 0.006% T QD2 LEU 71 - HE1 HIS 80 16.03 +/- 0.63 0.087% * 1.3690% (0.75 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.177, support = 1.53, residual support = 19.6: HB THR 10 - HE1 HIS 80 3.96 +/- 0.09 99.998% * 89.6989% (0.18 1.53 19.55) = 100.000% kept HA ASP- 105 - HE1 HIS 80 28.71 +/- 5.97 0.002% * 5.1506% (0.78 0.02 0.02) = 0.000% HA ASP- 112 - HE1 HIS 80 47.41 +/- 6.83 0.000% * 5.1506% (0.78 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 5.02, residual support = 14.4: HA ASN 12 - HE1 HIS 80 2.61 +/- 0.12 97.530% * 99.4249% (0.89 5.02 14.41) = 99.993% kept HA THR 10 - HE1 HIS 80 4.90 +/- 0.15 2.352% * 0.2727% (0.62 0.02 19.55) = 0.007% HA ILE 79 - HE1 HIS 80 8.51 +/- 0.06 0.083% * 0.1354% (0.31 0.02 40.80) = 0.000% HA GLN 49 - HE1 HIS 80 10.35 +/- 0.16 0.026% * 0.0884% (0.20 0.02 77.96) = 0.000% HA ASP- 54 - HE1 HIS 80 12.41 +/- 0.66 0.009% * 0.0786% (0.18 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 4.33, residual support = 12.3: HA THR 11 - HE1 HIS 80 3.15 +/- 0.25 99.849% * 98.8028% (0.58 4.33 12.34) = 99.999% kept HA PHE 51 - HE1 HIS 80 11.27 +/- 0.46 0.055% * 0.6669% (0.85 0.02 25.20) = 0.000% HA MET 46 - HE1 HIS 80 10.65 +/- 0.14 0.073% * 0.2405% (0.31 0.02 0.02) = 0.000% HA LEU 7 - HE1 HIS 80 12.96 +/- 0.12 0.023% * 0.2898% (0.37 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.27, residual support = 84.8: HA HIS 80 - HE1 HIS 80 4.58 +/- 0.04 100.000% *100.0000% (0.69 3.27 84.82) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 2.67, residual support = 84.8: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 88.570% * 99.5626% (0.80 2.67 84.82) = 99.943% kept QE PHE 51 - HE1 HIS 80 6.11 +/- 0.48 11.430% * 0.4374% (0.47 0.02 25.20) = 0.057% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 78.0: HE21 GLN 49 - HE1 HIS 80 9.89 +/- 0.83 99.998% * 57.1180% (0.37 0.02 77.96) = 99.998% kept HZ2 TRP 117 - HE1 HIS 80 64.13 +/- 8.04 0.002% * 42.8820% (0.28 0.02 0.02) = 0.002% Distance limit 4.51 A violated in 20 structures by 5.38 A, eliminated. Peak unassigned. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.12, residual support = 51.5: HN PHE 91 - QD PHE 91 2.84 +/- 0.38 99.986% * 97.1373% (0.57 4.12 51.52) = 100.000% kept HN ASP- 54 - QD PHE 91 15.98 +/- 1.11 0.005% * 0.7880% (0.95 0.02 0.02) = 0.000% HN LEU 35 - QD PHE 91 14.93 +/- 0.55 0.006% * 0.4055% (0.49 0.02 0.02) = 0.000% HN ASP- 30 - QD PHE 91 19.10 +/- 0.84 0.001% * 0.8039% (0.97 0.02 0.02) = 0.000% HN LEU 71 - QD PHE 91 20.41 +/- 1.12 0.001% * 0.3735% (0.45 0.02 0.02) = 0.000% HN THR 106 - QD PHE 91 25.68 +/- 6.28 0.001% * 0.2077% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QD PHE 91 45.29 +/- 7.25 0.000% * 0.2841% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.98, residual support = 51.5: HA PHE 91 - QE PHE 91 4.59 +/- 0.14 90.862% * 97.2859% (0.95 3.98 51.52) = 99.975% kept T HA SER 45 - QE PHE 91 8.97 +/- 0.98 2.062% * 0.4773% (0.92 0.02 0.02) = 0.011% HB THR 10 - QE PHE 91 9.04 +/- 0.82 1.816% * 0.3551% (0.69 0.02 0.02) = 0.007% HB THR 11 - QE PHE 91 7.77 +/- 0.81 4.915% * 0.0905% (0.18 0.02 0.02) = 0.005% HA THR 41 - QE PHE 91 12.49 +/- 1.31 0.277% * 0.5159% (1.00 0.02 0.02) = 0.002% T HA TYR 100 - QE PHE 91 18.06 +/- 2.12 0.032% * 0.4773% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - QE PHE 91 17.62 +/- 0.63 0.029% * 0.4637% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QE PHE 91 22.34 +/- 0.88 0.007% * 0.3344% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.94, residual support = 51.5: HA PHE 91 - QD PHE 91 2.66 +/- 0.41 99.607% * 97.8009% (0.95 4.94 51.52) = 99.999% kept HA SER 45 - QD PHE 91 8.53 +/- 0.73 0.135% * 0.3867% (0.92 0.02 0.02) = 0.001% HB THR 11 - QD PHE 91 8.51 +/- 1.06 0.204% * 0.0734% (0.18 0.02 0.02) = 0.000% HB THR 10 - QD PHE 91 10.72 +/- 0.77 0.036% * 0.2877% (0.69 0.02 0.02) = 0.000% HA THR 41 - QD PHE 91 12.22 +/- 1.20 0.014% * 0.4180% (1.00 0.02 0.02) = 0.000% HA TYR 100 - QD PHE 91 16.78 +/- 2.27 0.003% * 0.3867% (0.92 0.02 0.02) = 0.000% HA LYS+ 20 - QD PHE 91 19.19 +/- 0.51 0.001% * 0.3757% (0.90 0.02 0.02) = 0.000% HA PRO 23 - QD PHE 91 24.13 +/- 0.82 0.000% * 0.2710% (0.65 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.47, residual support = 51.5: O HB2 PHE 91 - QD PHE 91 2.39 +/- 0.08 89.887% * 98.7163% (0.73 4.48 51.52) = 99.939% kept HB2 ASN 12 - QD PHE 91 4.27 +/- 1.08 9.111% * 0.5448% (0.90 0.02 2.51) = 0.056% HD2 ARG+ 47 - QD PHE 91 5.73 +/- 1.13 1.002% * 0.4172% (0.69 0.02 0.02) = 0.005% HE2 LYS+ 34 - QD PHE 91 20.09 +/- 0.66 0.000% * 0.2280% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QD PHE 91 27.85 +/- 6.76 0.000% * 0.0937% (0.15 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 4.52, residual support = 51.5: O HB3 PHE 91 - QD PHE 91 2.53 +/- 0.15 99.194% * 97.5947% (0.61 4.52 51.52) = 99.995% kept HD3 ARG+ 47 - QD PHE 91 5.97 +/- 0.68 0.801% * 0.6387% (0.90 0.02 0.02) = 0.005% HE3 LYS+ 32 - QD PHE 91 15.49 +/- 1.48 0.003% * 0.6574% (0.92 0.02 0.02) = 0.000% HB2 ASP- 52 - QD PHE 91 17.28 +/- 1.38 0.001% * 0.7059% (0.99 0.02 0.02) = 0.000% HB2 TYR 100 - QD PHE 91 16.84 +/- 2.23 0.002% * 0.4032% (0.57 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 3.57, residual support = 50.7: HB2 PHE 91 - QE PHE 91 4.45 +/- 0.02 29.055% * 98.4192% (0.73 3.62 51.52) = 98.452% kept HB2 ASN 12 - QE PHE 91 4.08 +/- 0.76 54.182% * 0.6708% (0.90 0.02 2.51) = 1.251% HD2 ARG+ 47 - QE PHE 91 5.46 +/- 1.12 16.756% * 0.5138% (0.69 0.02 0.02) = 0.296% HE2 LYS+ 34 - QE PHE 91 18.87 +/- 0.79 0.005% * 0.2807% (0.38 0.02 0.02) = 0.000% HB2 TYR 107 - QE PHE 91 28.66 +/- 6.59 0.002% * 0.1154% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.373, support = 3.91, residual support = 51.3: HB3 PHE 91 - QE PHE 91 4.49 +/- 0.04 73.247% * 95.2073% (0.38 3.93 51.52) = 99.510% kept HD3 ARG+ 47 - QE PHE 91 5.55 +/- 0.88 26.535% * 1.2881% (1.00 0.02 0.02) = 0.488% HE3 LYS+ 32 - QE PHE 91 14.47 +/- 1.60 0.081% * 0.9375% (0.73 0.02 0.02) = 0.001% HB2 ASP- 52 - QE PHE 91 15.27 +/- 1.34 0.058% * 1.2459% (0.97 0.02 0.02) = 0.001% HB2 TYR 100 - QE PHE 91 18.04 +/- 2.21 0.022% * 1.0338% (0.80 0.02 0.02) = 0.000% HE2 LYS+ 58 - QE PHE 91 15.23 +/- 1.20 0.057% * 0.2874% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 3.17, residual support = 14.4: HB2 ASP- 90 - QE PHE 91 3.78 +/- 0.67 91.410% * 92.5145% (0.22 3.17 14.44) = 99.915% kept HB3 HIS 80 - QE PHE 91 6.77 +/- 0.92 8.068% * 0.8086% (0.31 0.02 0.02) = 0.077% HB3 ASP- 93 - QE PHE 91 10.02 +/- 0.82 0.338% * 0.9832% (0.38 0.02 0.02) = 0.004% QG MET 18 - QE PHE 91 12.79 +/- 0.58 0.101% * 2.4782% (0.95 0.02 0.02) = 0.003% HB3 ASP- 44 - QE PHE 91 13.22 +/- 0.89 0.069% * 1.3783% (0.53 0.02 0.02) = 0.001% HB3 TYR 5 - QE PHE 91 18.47 +/- 0.91 0.011% * 1.3783% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QE PHE 91 21.51 +/- 1.02 0.004% * 0.4588% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.849, support = 0.0173, residual support = 0.0173: HG3 GLN 49 - QE PHE 91 6.63 +/- 0.95 70.590% * 15.5504% (0.98 0.02 0.02) = 86.600% kept HG3 GLU- 60 - QE PHE 91 8.39 +/- 1.15 17.764% * 3.1396% (0.20 0.02 0.02) = 4.400% QG MET 96 - QE PHE 91 12.99 +/- 2.10 2.614% * 13.7613% (0.87 0.02 0.02) = 2.838% QB MET 18 - QE PHE 91 11.65 +/- 0.54 2.663% * 10.2628% (0.65 0.02 0.02) = 2.157% HB ILE 79 - QE PHE 91 11.80 +/- 0.92 2.296% * 7.7221% (0.49 0.02 0.02) = 1.399% HB VAL 97 - QE PHE 91 15.52 +/- 2.16 0.772% * 12.7033% (0.80 0.02 0.02) = 0.774% QB LYS+ 99 - QE PHE 91 14.67 +/- 1.59 0.950% * 7.7221% (0.49 0.02 0.02) = 0.579% HB2 GLN 56 - QE PHE 91 13.96 +/- 1.29 0.942% * 7.1126% (0.45 0.02 0.02) = 0.529% HB VAL 38 - QE PHE 91 13.82 +/- 0.59 0.990% * 6.5221% (0.41 0.02 0.02) = 0.509% HB2 LEU 31 - QE PHE 91 15.77 +/- 1.08 0.417% * 6.5221% (0.41 0.02 0.02) = 0.215% HB VAL 114 - QE PHE 91 46.50 +/- 6.82 0.002% * 8.9818% (0.57 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 1.24 A, eliminated. Peak unassigned. Peak 223 (1.66, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 0.0183, residual support = 0.0183: HB2 ARG+ 47 - QE PHE 91 3.97 +/- 0.71 93.956% * 4.6878% (0.38 0.02 0.02) = 91.297% kept QD LYS+ 92 - QE PHE 91 7.27 +/- 0.61 4.381% * 6.5714% (0.53 0.02 2.63) = 5.967% QG2 THR 10 - QE PHE 91 8.67 +/- 0.68 1.344% * 7.1243% (0.57 0.02 0.02) = 1.984% HB3 LYS+ 58 - QE PHE 91 12.77 +/- 1.20 0.114% * 12.4880% (1.00 0.02 0.02) = 0.296% QD LYS+ 99 - QE PHE 91 14.42 +/- 1.93 0.086% * 12.0540% (0.97 0.02 0.02) = 0.216% HB2 LEU 7 - QE PHE 91 14.59 +/- 0.85 0.051% * 11.5300% (0.92 0.02 0.02) = 0.121% HG LEU 7 - QE PHE 91 15.15 +/- 1.25 0.040% * 12.4626% (1.00 0.02 0.02) = 0.104% HG2 LYS+ 34 - QE PHE 91 18.28 +/- 0.63 0.012% * 2.7808% (0.22 0.02 0.02) = 0.007% HD3 LYS+ 34 - QE PHE 91 17.56 +/- 0.70 0.015% * 2.1874% (0.18 0.02 0.02) = 0.007% QB LYS+ 118 - QE PHE 91 51.00 +/- 6.49 0.000% * 12.4626% (1.00 0.02 0.02) = 0.000% QD LYS+ 119 - QE PHE 91 54.33 +/- 7.06 0.000% * 8.5797% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - QE PHE 91 57.72 +/- 6.88 0.000% * 7.0714% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 224 (0.88, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.483, support = 0.0116, residual support = 0.0116: QG2 VAL 38 - QE PHE 91 10.66 +/- 0.55 44.497% * 23.3927% (0.84 0.02 0.02) = 57.789% kept QD1 LEU 50 - QE PHE 91 11.72 +/- 0.96 26.065% * 14.7346% (0.53 0.02 0.02) = 21.322% QD1 LEU 7 - QE PHE 91 13.20 +/- 0.79 12.527% * 21.4030% (0.76 0.02 0.02) = 14.885% QD2 LEU 37 - QE PHE 91 13.87 +/- 0.65 9.426% * 6.9834% (0.25 0.02 0.02) = 3.654% QD1 LEU 68 - QE PHE 91 14.32 +/- 0.75 7.448% * 5.5424% (0.20 0.02 0.02) = 2.292% QG1 VAL 114 - QE PHE 91 39.09 +/- 5.62 0.038% * 27.9439% (1.00 0.02 0.02) = 0.058% Distance limit 5.50 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 7.89: QG1 VAL 82 - QE PHE 91 2.11 +/- 0.35 99.387% * 89.9505% (0.45 2.00 7.89) = 99.989% kept QD1 LEU 57 - QE PHE 91 6.18 +/- 1.36 0.527% * 1.8009% (0.90 0.02 0.02) = 0.011% QD1 ILE 79 - QE PHE 91 9.56 +/- 0.95 0.018% * 1.8009% (0.90 0.02 0.02) = 0.000% QG2 ILE 48 - QE PHE 91 7.77 +/- 0.59 0.052% * 0.4471% (0.22 0.02 0.02) = 0.000% QD2 LEU 35 - QE PHE 91 9.64 +/- 0.86 0.014% * 0.5583% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - QE PHE 91 13.46 +/- 0.77 0.002% * 1.7419% (0.87 0.02 0.02) = 0.000% QG2 VAL 4 - QE PHE 91 20.72 +/- 0.78 0.000% * 1.8009% (0.90 0.02 0.02) = 0.000% QG1 VAL 4 - QE PHE 91 20.90 +/- 0.73 0.000% * 1.8996% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 3.66, residual support = 14.4: HB2 ASP- 90 - QD PHE 91 3.14 +/- 0.70 98.676% * 93.4479% (0.22 3.66 14.44) = 99.988% kept HB3 ASP- 93 - QD PHE 91 7.89 +/- 0.78 0.624% * 0.8606% (0.38 0.02 0.02) = 0.006% HB3 HIS 80 - QD PHE 91 8.85 +/- 0.91 0.633% * 0.7078% (0.31 0.02 0.02) = 0.005% QG MET 18 - QD PHE 91 13.95 +/- 0.57 0.028% * 2.1692% (0.95 0.02 0.02) = 0.001% HB3 ASP- 44 - QD PHE 91 12.99 +/- 0.75 0.035% * 1.2065% (0.53 0.02 0.02) = 0.000% HB3 TYR 5 - QD PHE 91 20.41 +/- 0.88 0.003% * 1.2065% (0.53 0.02 0.02) = 0.000% HB3 ASP- 75 - QD PHE 91 23.53 +/- 0.97 0.001% * 0.4016% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.87, 7.18, 131.93 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 0.749, residual support = 1.5: QG1 VAL 84 - QD PHE 91 3.33 +/- 0.92 98.069% * 67.0898% (0.28 0.75 1.50) = 99.946% kept QG2 VAL 39 - QD PHE 91 7.87 +/- 0.61 1.265% * 1.4331% (0.22 0.02 0.02) = 0.028% QG2 ILE 9 - QD PHE 91 9.95 +/- 0.44 0.297% * 1.6051% (0.25 0.02 0.02) = 0.007% QD1 LEU 50 - QD PHE 91 13.42 +/- 0.98 0.059% * 6.0893% (0.95 0.02 0.02) = 0.005% QG2 VAL 38 - QD PHE 91 11.48 +/- 0.55 0.137% * 2.4160% (0.38 0.02 0.02) = 0.005% QD1 ILE 9 - QD PHE 91 12.33 +/- 0.53 0.090% * 2.1958% (0.34 0.02 0.02) = 0.003% QD1 LEU 7 - QD PHE 91 14.76 +/- 0.74 0.029% * 6.4229% (1.00 0.02 0.02) = 0.003% QD2 LEU 37 - QD PHE 91 14.48 +/- 0.63 0.032% * 4.4218% (0.69 0.02 0.02) = 0.002% QD1 LEU 68 - QD PHE 91 15.78 +/- 0.75 0.021% * 3.9044% (0.61 0.02 0.02) = 0.001% QG1 VAL 114 - QD PHE 91 38.22 +/- 5.68 0.000% * 4.4218% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.448, support = 1.98, residual support = 7.89: QG1 VAL 82 - QD PHE 91 2.95 +/- 0.39 99.230% * 89.8857% (0.45 1.98 7.89) = 99.987% kept QD1 LEU 57 - QD PHE 91 7.71 +/- 1.52 0.530% * 1.8125% (0.90 0.02 0.02) = 0.011% QD1 ILE 79 - QD PHE 91 11.12 +/- 0.90 0.048% * 1.8125% (0.90 0.02 0.02) = 0.001% QG2 ILE 48 - QD PHE 91 9.03 +/- 0.60 0.139% * 0.4499% (0.22 0.02 0.02) = 0.001% QD2 LEU 35 - QD PHE 91 10.90 +/- 0.79 0.047% * 0.5619% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - QD PHE 91 15.11 +/- 0.78 0.006% * 1.7531% (0.87 0.02 0.02) = 0.000% QG1 VAL 4 - QD PHE 91 22.43 +/- 0.65 0.001% * 1.9118% (0.95 0.02 0.02) = 0.000% QG2 VAL 4 - QD PHE 91 22.32 +/- 0.73 0.001% * 1.8125% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.509, support = 0.0104, residual support = 0.0104: HG3 GLN 49 - QD PHE 91 8.43 +/- 1.03 32.665% * 13.0266% (0.98 0.02 0.02) = 51.957% kept QG MET 96 - QD PHE 91 11.42 +/- 1.92 8.632% * 13.1722% (0.99 0.02 0.02) = 13.884% HG3 MET 46 - QD PHE 91 8.43 +/- 0.62 32.658% * 2.9588% (0.22 0.02 0.02) = 11.798% HG3 GLU- 60 - QD PHE 91 9.77 +/- 1.24 13.846% * 4.9878% (0.38 0.02 0.02) = 8.432% HB VAL 97 - QD PHE 91 13.89 +/- 2.05 2.657% * 12.8256% (0.97 0.02 0.02) = 4.161% QB LYS+ 99 - QD PHE 91 13.46 +/- 1.65 2.994% * 9.6504% (0.73 0.02 0.02) = 3.528% QB MET 18 - QD PHE 91 12.89 +/- 0.52 2.457% * 11.5279% (0.87 0.02 0.02) = 3.458% HB ILE 79 - QD PHE 91 13.76 +/- 0.88 1.587% * 9.6504% (0.73 0.02 0.02) = 1.870% HB VAL 38 - QD PHE 91 14.84 +/- 0.51 1.045% * 2.9588% (0.22 0.02 0.02) = 0.377% HB2 GLN 56 - QD PHE 91 15.87 +/- 1.39 0.710% * 3.3138% (0.25 0.02 0.02) = 0.287% HB2 LEU 31 - QD PHE 91 17.36 +/- 1.03 0.391% * 2.9588% (0.22 0.02 0.02) = 0.141% HB3 LYS+ 34 - QD PHE 91 17.65 +/- 0.56 0.355% * 2.3274% (0.18 0.02 0.02) = 0.101% HB VAL 114 - QD PHE 91 45.49 +/- 6.93 0.003% * 10.6416% (0.80 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 230 (1.86, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 1.99, residual support = 7.88: HB VAL 82 - QD PHE 91 5.12 +/- 0.14 81.415% * 91.9272% (0.73 2.00 7.89) = 99.832% kept QB GLU- 89 - QD PHE 91 7.06 +/- 0.51 12.591% * 0.5209% (0.41 0.02 0.02) = 0.087% QB GLU- 60 - QD PHE 91 9.37 +/- 1.28 3.664% * 1.1986% (0.95 0.02 0.02) = 0.059% HB VAL 39 - QD PHE 91 11.02 +/- 0.67 0.874% * 0.6167% (0.49 0.02 0.02) = 0.007% QB LYS+ 32 - QD PHE 91 12.19 +/- 0.69 0.487% * 0.9201% (0.73 0.02 0.02) = 0.006% QB GLU- 98 - QD PHE 91 13.07 +/- 1.52 0.398% * 0.8197% (0.65 0.02 0.02) = 0.004% HB2 LYS+ 58 - QD PHE 91 15.99 +/- 1.38 0.107% * 1.2558% (0.99 0.02 0.02) = 0.002% QB GLU- 101 - QD PHE 91 16.46 +/- 3.14 0.189% * 0.3523% (0.28 0.02 0.02) = 0.001% HB2 LEU 50 - QD PHE 91 14.10 +/- 1.09 0.220% * 0.2507% (0.20 0.02 0.02) = 0.001% HG3 PRO 17 - QD PHE 91 18.07 +/- 0.92 0.045% * 0.9683% (0.76 0.02 0.02) = 0.001% HB2 LYS+ 69 - QD PHE 91 23.89 +/- 1.07 0.008% * 1.1696% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.86, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 1.98, residual support = 7.89: HB VAL 82 - QE PHE 91 4.20 +/- 0.45 93.899% * 91.8741% (0.73 1.98 7.89) = 99.938% kept QB GLU- 60 - QE PHE 91 8.10 +/- 1.10 2.896% * 1.2065% (0.95 0.02 0.02) = 0.040% QB GLU- 89 - QE PHE 91 8.28 +/- 0.46 1.977% * 0.5243% (0.41 0.02 0.02) = 0.012% QB LYS+ 32 - QE PHE 91 11.10 +/- 0.79 0.323% * 0.9261% (0.73 0.02 0.02) = 0.003% HB VAL 39 - QE PHE 91 10.44 +/- 0.78 0.460% * 0.6208% (0.49 0.02 0.02) = 0.003% HB2 LYS+ 58 - QE PHE 91 14.03 +/- 1.21 0.082% * 1.2641% (0.99 0.02 0.02) = 0.001% QB GLU- 98 - QE PHE 91 14.44 +/- 1.50 0.093% * 0.8251% (0.65 0.02 0.02) = 0.001% HB2 LEU 50 - QE PHE 91 12.11 +/- 1.04 0.196% * 0.2524% (0.20 0.02 0.02) = 0.001% HG3 PRO 17 - QE PHE 91 16.82 +/- 0.94 0.028% * 0.9747% (0.76 0.02 0.02) = 0.000% QB GLU- 101 - QE PHE 91 17.56 +/- 2.91 0.041% * 0.3546% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 69 - QE PHE 91 21.99 +/- 1.01 0.005% * 1.1773% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.47, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.649, support = 0.0131, residual support = 0.0131: QG2 THR 10 - QD PHE 91 10.20 +/- 0.63 54.416% * 26.0184% (0.99 0.02 0.02) = 65.662% kept HG12 ILE 79 - QD PHE 91 12.26 +/- 1.16 18.926% * 26.2465% (1.00 0.02 0.02) = 23.038% HG2 ARG+ 78 - QD PHE 91 13.82 +/- 1.47 9.779% * 12.8039% (0.49 0.02 0.02) = 5.807% HG13 ILE 9 - QD PHE 91 14.54 +/- 0.57 6.610% * 9.8725% (0.38 0.02 0.02) = 3.027% HB3 LYS+ 58 - QD PHE 91 14.74 +/- 1.34 6.346% * 5.0453% (0.19 0.02 0.02) = 1.485% QG LYS+ 33 - QD PHE 91 16.40 +/- 0.72 3.481% * 4.0587% (0.15 0.02 0.02) = 0.655% HB2 LYS+ 21 - QD PHE 91 22.83 +/- 0.64 0.441% * 15.9547% (0.61 0.02 0.02) = 0.326% Distance limit 5.50 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 0.749, residual support = 1.5: HB VAL 84 - QD PHE 91 3.64 +/- 1.15 95.157% * 92.6596% (1.00 0.75 1.50) = 99.908% kept HB2 GLN 49 - QD PHE 91 8.81 +/- 1.17 2.946% * 2.4226% (0.98 0.02 0.02) = 0.081% HG2 MET 46 - QD PHE 91 8.56 +/- 0.84 1.876% * 0.4891% (0.20 0.02 0.02) = 0.010% HB3 TYR 22 - QD PHE 91 19.92 +/- 0.85 0.010% * 2.4496% (0.99 0.02 0.02) = 0.000% HG2 GLU- 19 - QD PHE 91 19.48 +/- 0.56 0.011% * 1.9790% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.602, support = 0.0144, residual support = 1.9: HA LYS+ 92 - QD PHE 91 5.92 +/- 0.15 66.097% * 13.6060% (0.84 0.02 2.63) = 72.124% kept HA THR 85 - QD PHE 91 7.33 +/- 1.09 23.569% * 11.1892% (0.69 0.02 0.02) = 21.150% HB THR 85 - QD PHE 91 8.31 +/- 0.99 9.991% * 7.9288% (0.49 0.02 0.02) = 6.353% HA LYS+ 99 - QD PHE 91 15.13 +/- 1.64 0.286% * 13.6060% (0.84 0.02 0.02) = 0.312% HA1 GLY 76 - QD PHE 91 20.45 +/- 0.91 0.041% * 15.0369% (0.92 0.02 0.02) = 0.049% HA THR 2 - QD PHE 91 29.65 +/- 0.87 0.004% * 15.4090% (0.95 0.02 0.02) = 0.005% HB THR 2 - QD PHE 91 30.28 +/- 1.31 0.004% * 13.6060% (0.84 0.02 0.02) = 0.004% HA GLU- 3 - QD PHE 91 26.71 +/- 0.88 0.008% * 4.0618% (0.25 0.02 0.02) = 0.003% HA ALA 116 - QD PHE 91 51.09 +/- 7.71 0.000% * 5.5564% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 0.42 A, eliminated. Peak unassigned. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.965, support = 2.4, residual support = 51.4: HA TYR 107 - QE TYR 107 4.47 +/- 0.13 90.765% * 93.6929% (0.97 2.40 51.43) = 99.963% kept HA SER 103 - QE TYR 100 9.24 +/- 2.63 7.382% * 0.3262% (0.40 0.02 0.02) = 0.028% HB THR 42 - QE TYR 100 13.60 +/- 4.30 1.430% * 0.3211% (0.40 0.02 0.02) = 0.005% HA SER 103 - QE TYR 107 13.38 +/- 1.89 0.287% * 0.7935% (0.98 0.02 0.02) = 0.003% HA SER 113 - QE TYR 107 17.62 +/- 1.62 0.031% * 0.8095% (1.00 0.02 0.02) = 0.000% HA TYR 107 - QE TYR 100 19.46 +/- 3.34 0.026% * 0.3211% (0.40 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 100 21.81 +/- 6.14 0.053% * 0.1249% (0.15 0.02 0.02) = 0.000% HB THR 42 - QE TYR 107 28.33 +/- 6.08 0.007% * 0.7813% (0.97 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 100 26.62 +/- 4.97 0.006% * 0.2416% (0.30 0.02 0.02) = 0.000% HA ASP- 30 - QE TYR 107 34.40 +/- 7.66 0.002% * 0.3038% (0.38 0.02 0.02) = 0.000% HA1 GLY 59 - QE TYR 107 37.81 +/- 7.77 0.001% * 0.5878% (0.73 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 100 29.14 +/- 3.91 0.002% * 0.2286% (0.28 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 100 31.65 +/- 6.67 0.005% * 0.0659% (0.08 0.02 0.02) = 0.000% HA GLN 56 - QE TYR 107 38.08 +/- 7.57 0.001% * 0.5561% (0.69 0.02 0.02) = 0.000% HA SER 113 - QE TYR 100 34.71 +/- 4.66 0.001% * 0.3328% (0.41 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 100 28.63 +/- 4.29 0.002% * 0.1027% (0.13 0.02 0.02) = 0.000% HA TYR 77 - QE TYR 107 37.85 +/- 5.81 0.000% * 0.2499% (0.31 0.02 0.02) = 0.000% HA ASP- 70 - QE TYR 107 42.69 +/- 8.04 0.000% * 0.1602% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.987, residual support = 7.52: HA TRP 117 - HD1 TRP 117 3.93 +/- 0.76 99.979% * 96.8483% (1.00 0.99 7.52) = 100.000% kept HA ASP- 112 - HD1 TRP 117 17.66 +/- 1.66 0.021% * 0.6693% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HD1 TRP 117 38.74 +/- 3.51 0.000% * 0.6693% (0.34 0.02 0.02) = 0.000% HA THR 42 - HD1 TRP 117 60.17 +/- 8.42 0.000% * 1.4248% (0.73 0.02 0.02) = 0.000% HA ASP- 15 - HD1 TRP 117 61.71 +/- 7.96 0.000% * 0.3883% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.55, residual support = 7.52: O QB TRP 117 - HD1 TRP 117 2.79 +/- 0.17 100.000% *100.0000% (0.90 1.55 7.52) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 1.73, residual support = 17.2: QG2 THR 14 - QE PHE 16 3.29 +/- 0.92 94.544% * 92.2407% (0.53 1.73 17.20) = 99.950% kept T QG2 THR 10 - QE PHE 16 6.46 +/- 0.82 4.903% * 0.7779% (0.38 0.02 0.02) = 0.044% T HG3 ARG+ 78 - QE PHE 16 9.81 +/- 1.16 0.325% * 1.3117% (0.65 0.02 0.02) = 0.005% HB3 LYS+ 20 - QE PHE 16 10.08 +/- 0.78 0.206% * 0.6916% (0.34 0.02 0.02) = 0.002% HB3 LEU 68 - QE PHE 16 18.37 +/- 1.03 0.006% * 1.3117% (0.65 0.02 0.02) = 0.000% HB3 LEU 57 - QE PHE 16 17.39 +/- 1.59 0.008% * 0.6258% (0.31 0.02 0.02) = 0.000% QG2 THR 2 - QE PHE 16 20.36 +/- 1.23 0.004% * 0.9869% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 74 - QE PHE 16 20.81 +/- 0.89 0.003% * 1.0668% (0.53 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 16 31.60 +/- 5.22 0.000% * 0.9869% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 189 with multiple volume contributions : 0 eliminated by violation filter : 26 Peaks: selected : 220 without assignment : 36 with assignment : 184 with unique assignment : 184 with multiple assignment : 0 with reference assignment : 21 with identical reference assignment : 21 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 163 Atoms with eliminated volume contribution > 2.5: QE TYR 5 2.9 QE TYR 77 3.5