- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 violation=0.9 Peak 2 (9.32, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (9.05, 1.10, 22.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.32, support = 0.02, residual support = 0.02: HN LYS+ 32 - QD1 LEU 74 8.46 +/- 2.35 52.051% * 33.1261% (0.35 0.02 0.02) = 77.656% kept HN LYS+ 60 - QD1 LEU 74 14.74 +/- 4.38 9.039% * 26.7621% (0.29 0.02 0.02) = 10.895% kept HN SER 69 - QD1 LEU 74 9.01 +/- 2.58 37.409% * 5.4032% (0.06 0.02 0.02) = 9.103% kept HN ASN 57 - QD1 LEU 74 17.57 +/- 3.48 1.501% * 34.7086% (0.37 0.02 0.02) = 2.346% kept Distance limit 5.50 A violated in 13 structures by 1.81 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 2.29, residual support = 7.76: HN THR 39 - QG2 THR 39 2.95 +/- 0.78 99.890% * 97.1452% (0.56 2.29 7.76) = 99.999% kept HN LYS+ 20 - QG2 THR 39 12.99 +/- 1.89 0.047% * 1.5014% (0.99 0.02 0.02) = 0.001% HN VAL 73 - QG2 THR 39 13.55 +/- 2.63 0.050% * 0.5635% (0.37 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 39 18.83 +/- 4.15 0.013% * 0.7899% (0.52 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 5 chemical-shift based assignments, quality = 0.213, support = 5.55, residual support = 111.5: HN LEU 74 - QD1 LEU 74 3.12 +/- 0.93 76.846% * 83.6714% (0.21 5.77 115.60) = 95.497% kept HN GLU- 18 - QD1 LEU 74 5.57 +/- 2.71 20.452% * 14.7547% (0.24 0.88 24.37) = 4.482% kept HN GLY 92 - QD1 LEU 74 6.93 +/- 2.59 2.288% * 0.5399% (0.39 0.02 0.02) = 0.018% HN LYS+ 113 - QD1 LEU 74 10.05 +/- 2.51 0.362% * 0.4940% (0.36 0.02 0.02) = 0.003% HN GLU- 107 - QD1 LEU 74 13.43 +/- 2.48 0.052% * 0.5399% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.294, support = 4.06, residual support = 29.3: T QD TYR 83 - QD1 LEU 74 4.16 +/- 1.18 76.337% * 99.9689% (0.29 10.00 4.06 29.28) = 99.990% kept QE PHE 21 - QD1 LEU 74 6.83 +/- 2.27 23.663% * 0.0311% (0.09 1.00 0.02 0.51) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): 8 chemical-shift based assignments, quality = 0.238, support = 0.02, residual support = 0.02: HA MET 97 - HB3 SER 77 13.53 +/- 5.26 39.299% * 15.5990% (0.22 0.02 0.02) = 52.417% kept HA MET 97 - HB2 SER 49 17.31 +/- 2.98 7.800% * 33.3955% (0.46 0.02 0.02) = 22.273% kept HA ASN 89 - HB3 SER 77 14.59 +/- 2.46 23.429% * 5.3223% (0.07 0.02 0.02) = 10.662% kept HA THR 95 - HB3 SER 77 14.10 +/- 4.38 21.253% * 4.5041% (0.06 0.02 0.02) = 8.185% kept HA THR 95 - HB2 SER 49 19.79 +/- 3.42 3.440% * 9.6427% (0.13 0.02 0.02) = 2.837% kept HA ASN 89 - HB2 SER 49 21.78 +/- 3.16 1.672% * 11.3942% (0.16 0.02 0.02) = 1.629% kept HA GLU- 107 - HB3 SER 77 22.06 +/- 4.77 2.636% * 6.4130% (0.09 0.02 0.02) = 1.445% kept HA GLU- 107 - HB2 SER 49 28.16 +/- 5.79 0.470% * 13.7293% (0.19 0.02 0.02) = 0.551% kept Distance limit 5.50 A violated in 17 structures by 4.62 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 9 chemical-shift based assignments, quality = 0.0535, support = 4.08, residual support = 22.4: HA ASN 89 - HB3 SER 88 4.85 +/- 0.75 88.390% * 87.4413% (0.05 4.09 22.47) = 99.783% kept HA GLU- 107 - HA VAL 125 14.25 +/- 4.91 3.375% * 2.5934% (0.32 0.02 0.02) = 0.113% HA GLU- 107 - HB3 SER 88 13.92 +/- 3.70 3.172% * 0.9054% (0.11 0.02 0.02) = 0.037% HA ASN 89 - HA VAL 125 13.70 +/- 5.59 2.209% * 1.2263% (0.15 0.02 0.02) = 0.035% HA MET 97 - HB3 SER 77 13.53 +/- 5.26 2.390% * 0.7346% (0.09 0.02 0.02) = 0.023% HA MET 97 - HA VAL 125 20.51 +/- 6.74 0.088% * 4.8317% (0.60 0.02 0.02) = 0.006% HA MET 97 - HB3 SER 88 16.53 +/- 3.41 0.150% * 1.6868% (0.21 0.02 0.02) = 0.003% HA ASN 89 - HB3 SER 77 14.59 +/- 2.46 0.203% * 0.1864% (0.02 0.02 0.02) = 0.000% HA GLU- 107 - HB3 SER 77 22.06 +/- 4.77 0.023% * 0.3943% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 16 (4.79, 1.38, 22.41 ppm): 5 chemical-shift based assignments, quality = 0.752, support = 0.02, residual support = 0.02: HA LYS+ 113 - QG2 THR 39 20.13 +/- 3.67 23.173% * 30.6617% (0.98 0.02 0.02) = 43.158% kept HA ASN 89 - QG2 THR 39 17.22 +/- 2.27 48.577% * 7.7597% (0.25 0.02 0.02) = 22.896% kept HA PRO 116 - QG2 THR 39 22.74 +/- 3.32 8.954% * 29.0693% (0.93 0.02 0.02) = 15.810% kept HA ASP- 115 - QG2 THR 39 23.09 +/- 3.80 8.846% * 25.6678% (0.82 0.02 0.02) = 13.793% kept HA GLU- 107 - QG2 THR 39 23.60 +/- 3.15 10.450% * 6.8416% (0.22 0.02 0.02) = 4.343% kept Distance limit 4.85 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 18 chemical-shift based assignments, quality = 0.158, support = 2.95, residual support = 36.3: O HA LYS+ 78 - HG2 LYS+ 78 3.37 +/- 0.40 76.202% * 92.7141% (0.16 10.0 2.94 36.33) = 98.848% kept HA THR 79 - HG2 LYS+ 78 4.63 +/- 0.98 16.809% * 4.8302% (0.05 1.0 3.62 32.13) = 1.136% kept HB THR 46 - QG2 THR 39 9.17 +/- 3.05 3.499% * 0.3054% (0.52 1.0 0.02 0.02) = 0.015% HA SER 77 - HG2 LYS+ 78 6.80 +/- 0.89 2.950% * 0.0190% (0.03 1.0 0.02 12.37) = 0.001% HA VAL 73 - HG2 LYS+ 78 11.93 +/- 3.23 0.367% * 0.0288% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - QG2 THR 39 17.49 +/- 4.74 0.015% * 0.5602% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 39 13.25 +/- 2.35 0.041% * 0.1740% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 39 18.52 +/- 3.20 0.011% * 0.3054% (0.52 1.0 0.02 0.02) = 0.000% HA SER 77 - QG2 THR 39 16.45 +/- 4.22 0.027% * 0.1149% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 39 17.22 +/- 2.27 0.008% * 0.3305% (0.57 1.0 0.02 0.02) = 0.000% HA THR 79 - QG2 THR 39 18.63 +/- 4.26 0.014% * 0.1614% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 17 - QG2 THR 39 16.37 +/- 2.57 0.010% * 0.1792% (0.31 1.0 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 78 15.32 +/- 3.28 0.029% * 0.0297% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 78 15.61 +/- 2.20 0.013% * 0.0547% (0.09 1.0 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 39 24.69 +/- 4.34 0.002% * 0.0786% (0.13 1.0 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 78 23.12 +/- 4.86 0.002% * 0.0505% (0.09 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 78 24.44 +/- 5.49 0.003% * 0.0130% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 78 29.83 +/- 5.28 0.000% * 0.0505% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 44 chemical-shift based assignments, quality = 0.0328, support = 3.21, residual support = 22.0: O T HA SER 88 - HB3 SER 88 2.74 +/- 0.24 88.854% * 52.3947% (0.03 10.0 10.00 3.19 21.99) = 98.201% kept HA ASN 89 - HB3 SER 88 4.85 +/- 0.75 5.814% * 14.5100% (0.04 1.0 1.00 4.09 22.47) = 1.780% kept T HA SER 88 - HA VAL 125 13.40 +/- 5.68 0.076% * 6.4544% (0.40 1.0 10.00 0.02 0.02) = 0.010% HA1 GLY 26 - HB3 SER 88 18.90 +/- 6.70 3.866% * 0.0316% (0.02 1.0 1.00 0.02 0.02) = 0.003% HA VAL 73 - HB2 SER 77 10.02 +/- 1.60 0.064% * 1.1075% (0.69 1.0 1.00 0.02 0.02) = 0.002% HA VAL 73 - HB3 SER 77 9.59 +/- 1.81 0.117% * 0.4949% (0.31 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 SER 88 10.67 +/- 2.97 0.917% * 0.0524% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HA VAL 125 13.70 +/- 5.59 0.037% * 0.8751% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - HB2 SER 77 18.25 +/- 5.32 0.010% * 1.0519% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 19.57 +/- 5.76 0.009% * 1.1120% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 77 18.08 +/- 5.32 0.019% * 0.4700% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 17.15 +/- 2.25 0.003% * 2.8129% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 117 - HA VAL 125 15.30 +/- 3.50 0.012% * 0.6454% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 19.53 +/- 5.75 0.013% * 0.4968% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HA VAL 125 19.22 +/- 6.05 0.005% * 1.1355% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB2 SER 77 14.89 +/- 2.21 0.007% * 0.8536% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 18.70 +/- 5.98 0.086% * 0.0636% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 22.41 +/- 6.48 0.004% * 1.1021% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 21.82 +/- 6.52 0.008% * 0.4924% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 SER 77 14.59 +/- 2.46 0.010% * 0.3814% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HA VAL 125 23.18 +/- 6.88 0.004% * 0.7831% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HB3 SER 88 11.99 +/- 2.16 0.031% * 0.0922% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HA VAL 125 25.39 +/- 8.16 0.002% * 1.1300% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 SER 77 22.03 +/- 3.79 0.003% * 0.6295% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 17.42 +/- 2.22 0.002% * 0.6295% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - HA VAL 125 23.51 +/- 7.04 0.003% * 0.3889% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HA VAL 125 26.50 +/- 7.94 0.001% * 1.1375% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 SER 77 21.80 +/- 3.51 0.003% * 0.2813% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 77 22.07 +/- 4.24 0.001% * 0.7638% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 22.69 +/- 4.67 0.006% * 0.0925% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 77 24.47 +/- 4.71 0.001% * 0.9972% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HA VAL 125 28.68 +/- 6.56 0.000% * 1.1400% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 21.53 +/- 4.09 0.001% * 0.3413% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HA VAL 125 26.32 +/- 7.57 0.000% * 1.0224% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 77 26.99 +/- 5.86 0.000% * 1.1095% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HA VAL 125 27.53 +/- 6.18 0.000% * 1.0784% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 88 21.83 +/- 4.26 0.004% * 0.0875% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 23.96 +/- 4.86 0.001% * 0.4456% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - HB2 SER 77 22.38 +/- 4.51 0.001% * 0.3793% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 26.37 +/- 6.14 0.000% * 0.4957% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 77 21.83 +/- 4.34 0.001% * 0.1695% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 23.35 +/- 5.04 0.001% * 0.0830% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 22.59 +/- 4.86 0.001% * 0.0917% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 24.90 +/- 4.94 0.001% * 0.0923% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 2 diagonal assignments: HB2 SER 49 - HB2 SER 49 (0.65) kept HB3 SER 77 - HB3 SER 77 (0.10) kept Peak 29 (4.02, 1.38, 22.37 ppm): 12 chemical-shift based assignments, quality = 0.41, support = 1.0, residual support = 7.76: O HB THR 39 - QG2 THR 39 2.16 +/- 0.01 99.320% * 93.2616% (0.41 10.0 1.00 1.00 7.76) = 99.996% kept HB THR 38 - QG2 THR 39 5.73 +/- 0.77 0.465% * 0.4497% (0.99 1.0 1.00 0.02 13.83) = 0.002% T HA LYS+ 44 - QG2 THR 39 8.59 +/- 1.25 0.043% * 4.3899% (0.96 1.0 10.00 0.02 0.02) = 0.002% HB3 SER 77 - HG2 LYS+ 78 6.91 +/- 0.93 0.157% * 0.0590% (0.13 1.0 1.00 0.02 12.37) = 0.000% HB3 SER 77 - QG2 THR 39 15.36 +/- 4.29 0.007% * 0.3519% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 39 17.22 +/- 2.27 0.001% * 0.4520% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HG2 LYS+ 78 19.72 +/- 6.67 0.004% * 0.0754% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG2 LYS+ 78 22.04 +/- 4.62 0.000% * 0.7357% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 78 15.61 +/- 2.20 0.001% * 0.0758% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 39 18.16 +/- 2.96 0.001% * 0.1010% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 14.21 +/- 1.84 0.002% * 0.0169% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 78 21.41 +/- 5.29 0.000% * 0.0313% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.194, support = 3.69, residual support = 108.2: HA LEU 74 - QD1 LEU 74 2.95 +/- 0.85 86.692% * 55.9504% (0.18 3.87 115.60) = 93.322% kept HA ASN 89 - QD1 LEU 74 6.53 +/- 2.20 8.484% * 40.6834% (0.39 1.30 4.82) = 6.640% kept HA ALA 93 - QD1 LEU 74 7.79 +/- 2.41 1.333% * 0.3916% (0.24 0.02 0.02) = 0.010% HB3 SER 77 - QD1 LEU 74 7.64 +/- 1.79 0.791% * 0.5530% (0.34 0.02 0.02) = 0.008% HA LYS+ 44 - QD1 LEU 74 11.64 +/- 3.65 0.642% * 0.6151% (0.38 0.02 0.02) = 0.008% HB THR 96 - QD1 LEU 74 8.81 +/- 2.41 1.291% * 0.2423% (0.15 0.02 0.02) = 0.006% HB3 CYS 121 - QD1 LEU 74 14.60 +/- 3.88 0.533% * 0.3655% (0.23 0.02 0.02) = 0.004% HA1 GLY 114 - QD1 LEU 74 11.44 +/- 2.91 0.121% * 0.6442% (0.40 0.02 0.02) = 0.002% HA VAL 122 - QD1 LEU 74 15.80 +/- 3.52 0.068% * 0.4435% (0.28 0.02 0.02) = 0.001% HA ILE 48 - QD1 LEU 74 13.55 +/- 2.82 0.046% * 0.1111% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 1 diagonal assignment: HB3 SER 77 - HB3 SER 77 (0.08) kept Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HA VAL 125 - HA VAL 125 (0.24) kept HB3 SER 88 - HB3 SER 88 (0.24) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 20 chemical-shift based assignments, quality = 0.126, support = 3.49, residual support = 18.0: HA ASN 89 - HB3 SER 88 4.85 +/- 0.75 51.882% * 65.1102% (0.12 4.09 22.47) = 79.306% kept HD2 PRO 104 - HB3 SER 88 5.81 +/- 1.67 35.189% * 24.7610% (0.15 1.23 0.68) = 20.456% kept HD2 PRO 104 - HA VAL 125 12.46 +/- 5.59 4.273% * 1.7619% (0.66 0.02 0.02) = 0.177% HA ASN 89 - HA VAL 125 13.70 +/- 5.59 0.867% * 1.3982% (0.52 0.02 0.02) = 0.028% HD2 PRO 112 - HB3 SER 88 11.56 +/- 3.73 4.851% * 0.0969% (0.04 0.02 0.02) = 0.011% HD2 PRO 31 - HB3 SER 88 13.60 +/- 3.02 1.581% * 0.2911% (0.11 0.02 0.02) = 0.011% HD2 PRO 112 - HA VAL 125 16.45 +/- 4.60 0.307% * 0.4249% (0.16 0.02 0.02) = 0.003% HD2 PRO 31 - HA VAL 125 19.62 +/- 5.87 0.068% * 1.2766% (0.48 0.02 0.02) = 0.002% HD2 PRO 104 - HB3 SER 77 15.21 +/- 2.94 0.233% * 0.3203% (0.12 0.02 0.02) = 0.002% HD2 PRO 104 - HB2 SER 77 15.45 +/- 2.86 0.110% * 0.3358% (0.13 0.02 0.02) = 0.001% HA ASN 89 - HB3 SER 77 14.59 +/- 2.46 0.106% * 0.2542% (0.10 0.02 0.02) = 0.001% HA ASN 89 - HB2 SER 77 14.89 +/- 2.21 0.080% * 0.2665% (0.10 0.02 0.02) = 0.000% HA ILE 48 - HA VAL 125 25.41 +/- 6.40 0.011% * 1.9175% (0.72 0.02 0.02) = 0.000% HD2 PRO 31 - HB3 SER 77 16.30 +/- 3.71 0.080% * 0.2321% (0.09 0.02 0.02) = 0.000% HD2 PRO 31 - HB2 SER 77 16.77 +/- 3.73 0.066% * 0.2433% (0.09 0.02 0.02) = 0.000% HD2 PRO 112 - HB2 SER 77 19.40 +/- 4.97 0.150% * 0.0810% (0.03 0.02 0.02) = 0.000% HD2 PRO 112 - HB3 SER 77 19.13 +/- 4.88 0.108% * 0.0773% (0.03 0.02 0.02) = 0.000% HA ILE 48 - HB3 SER 88 21.24 +/- 3.63 0.016% * 0.4372% (0.16 0.02 0.02) = 0.000% HA ILE 48 - HB3 SER 77 20.82 +/- 3.77 0.014% * 0.3486% (0.13 0.02 0.02) = 0.000% HA ILE 48 - HB2 SER 77 21.36 +/- 3.75 0.010% * 0.3655% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.195, support = 1.3, residual support = 4.81: HA ASN 89 - QD1 LEU 74 6.53 +/- 2.20 92.970% * 98.3838% (0.20 1.30 4.82) = 99.876% kept HA ILE 48 - QD1 LEU 74 13.55 +/- 2.82 7.030% * 1.6162% (0.21 0.02 0.02) = 0.124% Distance limit 5.50 A violated in 8 structures by 1.33 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.26, 0.95, 22.31 ppm): 12 chemical-shift based assignments, quality = 0.353, support = 2.16, residual support = 6.39: HA1 GLY 58 - QG2 VAL 62 7.99 +/- 2.05 15.014% * 69.1781% (0.36 2.58 7.83) = 77.194% kept HG2 GLU- 56 - QG2 VAL 62 9.64 +/- 3.09 9.254% * 24.7079% (0.41 0.82 0.47) = 16.993% kept HG3 GLU- 75 - QG2 VAL 73 6.19 +/- 1.14 37.052% * 1.4921% (0.04 0.56 6.39) = 4.109% kept HB VAL 80 - QG2 VAL 73 8.91 +/- 2.34 7.157% * 2.3421% (0.14 0.23 0.02) = 1.246% kept HA1 GLY 58 - QG2 VAL 99 12.80 +/- 5.25 12.099% * 0.4377% (0.05 0.12 0.02) = 0.394% HG3 GLU- 75 - QG2 VAL 99 10.61 +/- 4.36 18.227% * 0.0384% (0.03 0.02 0.15) = 0.052% HB VAL 80 - QG2 VAL 99 13.81 +/- 3.88 0.491% * 0.1498% (0.10 0.02 0.02) = 0.005% HG2 GLU- 56 - QG2 VAL 99 14.95 +/- 4.94 0.534% * 0.0840% (0.06 0.02 0.02) = 0.003% HB VAL 80 - QG2 VAL 62 21.47 +/- 3.67 0.021% * 1.0754% (0.73 0.02 0.02) = 0.002% HG3 GLU- 75 - QG2 VAL 62 19.05 +/- 3.88 0.070% * 0.2760% (0.19 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 73 17.57 +/- 3.77 0.067% * 0.1028% (0.07 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 73 20.36 +/- 3.94 0.017% * 0.1157% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.15, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (1.92, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (1.86, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.306, support = 1.14, residual support = 3.26: HB3 LYS+ 72 - QD1 LEU 74 6.38 +/- 1.69 41.986% * 54.0032% (0.34 1.22 3.32) = 72.020% kept HB3 ARG+ 84 - QD1 LEU 74 8.40 +/- 2.39 25.320% * 22.8896% (0.14 1.27 4.69) = 18.409% kept HB2 PRO 104 - QD1 LEU 74 8.64 +/- 2.61 16.899% * 15.6247% (0.35 0.34 0.02) = 8.387% kept HB2 LYS+ 66 - QD1 LEU 74 12.26 +/- 3.87 5.477% * 6.1287% (0.21 0.23 0.02) = 1.066% kept HG3 PRO 112 - QD1 LEU 74 11.28 +/- 3.25 4.500% * 0.3940% (0.15 0.02 0.02) = 0.056% HB3 PRO 59 - QD1 LEU 74 14.81 +/- 4.67 3.460% * 0.3940% (0.15 0.02 0.02) = 0.043% HB2 PRO 59 - QD1 LEU 74 14.83 +/- 4.91 2.073% * 0.2390% (0.09 0.02 0.02) = 0.016% HG3 LYS+ 120 - QD1 LEU 74 15.91 +/- 3.42 0.286% * 0.3269% (0.13 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.25 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 2.14, residual support = 20.8: HB ILE 48 - QG2 VAL 62 6.07 +/- 2.56 38.742% * 78.4035% (0.33 2.19 21.27) = 97.670% kept HB3 GLU- 50 - QG2 VAL 62 9.39 +/- 3.13 2.914% * 15.4013% (0.73 0.19 0.02) = 1.443% kept HB2 ARG+ 84 - QG2 VAL 73 9.48 +/- 2.34 6.027% * 2.5686% (0.09 0.26 0.02) = 0.498% HB VAL 94 - QG2 VAL 73 5.90 +/- 1.97 39.307% * 0.2449% (0.11 0.02 57.18) = 0.310% HB VAL 94 - QG2 VAL 99 9.68 +/- 3.02 10.010% * 0.1859% (0.09 0.02 0.02) = 0.060% HB3 GLU- 50 - QG2 VAL 99 14.15 +/- 3.96 0.837% * 0.2401% (0.11 0.02 0.02) = 0.006% HB2 ARG+ 84 - QG2 VAL 99 13.58 +/- 2.99 0.833% * 0.1512% (0.07 0.02 0.02) = 0.004% HB VAL 94 - QG2 VAL 62 17.43 +/- 3.66 0.099% * 1.2345% (0.57 0.02 0.02) = 0.004% HB ILE 48 - QG2 VAL 99 11.97 +/- 3.00 0.909% * 0.1079% (0.05 0.02 0.02) = 0.003% HB3 GLU- 50 - QG2 VAL 73 17.54 +/- 3.64 0.112% * 0.3162% (0.15 0.02 0.02) = 0.001% HB ILE 48 - QG2 VAL 73 14.84 +/- 2.37 0.197% * 0.1421% (0.07 0.02 0.02) = 0.001% HB2 ARG+ 84 - QG2 VAL 62 21.69 +/- 2.81 0.011% * 1.0040% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 1.04 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 5 chemical-shift based assignments, quality = 0.202, support = 2.22, residual support = 4.71: HG3 ARG+ 84 - QD1 LEU 74 8.34 +/- 2.29 22.107% * 57.4828% (0.14 3.55 4.69) = 47.648% kept HB VAL 99 - QD1 LEU 74 7.49 +/- 2.58 31.506% * 26.8561% (0.39 0.59 5.12) = 31.726% kept HB3 MET 97 - QD1 LEU 74 7.10 +/- 2.24 38.924% * 13.9843% (0.07 1.68 4.14) = 20.410% kept HB3 MET 126 - QD1 LEU 74 13.77 +/- 6.16 6.996% * 0.7604% (0.32 0.02 0.02) = 0.199% HD3 LYS+ 55 - QD1 LEU 74 17.70 +/- 2.80 0.467% * 0.9164% (0.39 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 3 structures by 0.43 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 6 chemical-shift based assignments, quality = 0.0904, support = 5.58, residual support = 115.6: O HG LEU 74 - QD1 LEU 74 2.12 +/- 0.02 97.482% * 98.9543% (0.09 10.0 5.58 115.60) = 99.996% kept HB2 LYS+ 72 - QD1 LEU 74 6.96 +/- 1.85 1.177% * 0.1266% (0.12 1.0 0.02 3.32) = 0.002% HB3 LEU 67 - QD1 LEU 74 10.57 +/- 3.08 0.374% * 0.2488% (0.23 1.0 0.02 2.74) = 0.001% HG3 LYS+ 72 - QD1 LEU 74 7.65 +/- 1.95 0.922% * 0.0913% (0.08 1.0 0.02 3.32) = 0.001% QB ALA 70 - QD1 LEU 74 8.65 +/- 1.46 0.044% * 0.4102% (0.37 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - QD1 LEU 74 16.52 +/- 2.51 0.001% * 0.1687% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.38, 1.38, 22.39 ppm): 2 diagonal assignments: QG2 THR 39 - QG2 THR 39 (0.99) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.14) kept Peak 60 (1.39, 1.10, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 2.25, residual support = 32.1: QG2 THR 79 - HG2 LYS+ 78 3.13 +/- 0.96 94.435% * 80.7113% (0.15 2.25 32.13) = 99.874% kept QG2 THR 95 - QG2 THR 39 10.32 +/- 3.31 2.729% * 2.0717% (0.45 0.02 0.02) = 0.074% QG2 THR 96 - QG2 THR 39 11.14 +/- 3.53 1.146% * 1.8997% (0.41 0.02 0.02) = 0.029% QG2 THR 61 - QG2 THR 39 11.27 +/- 2.44 0.138% * 4.2655% (0.92 0.02 0.02) = 0.008% HG LEU 74 - QG2 THR 39 13.57 +/- 3.12 0.105% * 4.5801% (0.99 0.02 0.02) = 0.006% QG2 THR 95 - HG2 LYS+ 78 14.24 +/- 3.97 0.718% * 0.3395% (0.07 0.02 0.02) = 0.003% QG2 THR 79 - QG2 THR 39 15.95 +/- 3.50 0.044% * 4.3711% (0.94 0.02 0.02) = 0.002% QG2 THR 96 - HG2 LYS+ 78 14.52 +/- 4.79 0.521% * 0.3114% (0.07 0.02 0.02) = 0.002% HG LEU 74 - HG2 LYS+ 78 11.99 +/- 1.96 0.154% * 0.7507% (0.16 0.02 0.02) = 0.002% QG2 THR 61 - HG2 LYS+ 78 21.89 +/- 5.78 0.009% * 0.6991% (0.15 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.92, 3.87, 63.78 ppm): 60 chemical-shift based assignments, quality = 0.174, support = 5.58, residual support = 44.8: QG2 VAL 87 - HB3 SER 88 4.66 +/- 0.86 38.374% * 60.7666% (0.18 5.97 49.51) = 90.125% kept QG2 VAL 105 - HB3 SER 88 8.09 +/- 2.68 9.992% * 19.2140% (0.14 2.42 1.72) = 7.420% kept QD1 LEU 17 - HB3 SER 88 6.87 +/- 1.80 7.825% * 5.1154% (0.12 0.75 0.32) = 1.547% kept QG1 VAL 105 - HB3 SER 88 9.19 +/- 2.84 3.814% * 3.7558% (0.11 0.60 1.72) = 0.554% kept QG2 VAL 105 - HA VAL 125 11.31 +/- 4.13 4.276% * 0.5715% (0.50 0.02 0.02) = 0.094% QG2 VAL 87 - HA VAL 125 11.98 +/- 3.90 1.673% * 0.7330% (0.65 0.02 0.02) = 0.047% QG1 VAL 80 - HA VAL 125 17.59 +/- 6.25 4.929% * 0.2247% (0.20 0.02 0.02) = 0.043% QG2 VAL 73 - HB3 SER 88 9.62 +/- 2.26 3.805% * 0.2705% (0.24 0.02 0.02) = 0.040% QG1 VAL 105 - HA VAL 125 11.10 +/- 4.10 1.152% * 0.4525% (0.40 0.02 0.02) = 0.020% QG2 VAL 99 - HB2 SER 77 11.62 +/- 5.69 3.845% * 0.1119% (0.10 0.02 0.02) = 0.017% QD1 LEU 17 - HA VAL 125 12.60 +/- 5.96 0.667% * 0.4913% (0.43 0.02 0.02) = 0.013% QG2 VAL 99 - HA VAL 125 15.36 +/- 6.13 0.311% * 0.9549% (0.84 0.02 0.02) = 0.011% QG2 VAL 73 - HB3 SER 77 8.27 +/- 1.46 1.642% * 0.1229% (0.11 0.02 0.02) = 0.008% QG2 VAL 99 - HB3 SER 77 11.27 +/- 5.30 1.410% * 0.1205% (0.11 0.02 0.02) = 0.007% QG2 VAL 73 - HB2 SER 77 8.59 +/- 1.48 1.385% * 0.1142% (0.10 0.02 0.02) = 0.006% QG2 VAL 99 - HB3 SER 88 12.48 +/- 3.13 0.595% * 0.2651% (0.23 0.02 0.02) = 0.006% QD1 LEU 67 - HB2 SER 77 14.05 +/- 4.20 1.841% * 0.0813% (0.07 0.02 0.02) = 0.006% HG LEU 74 - HB3 SER 77 9.27 +/- 1.98 1.454% * 0.0771% (0.07 0.02 0.02) = 0.004% QD1 LEU 17 - HB3 SER 77 11.79 +/- 4.28 1.395% * 0.0620% (0.05 0.02 0.02) = 0.003% HG LEU 74 - HB3 SER 88 10.69 +/- 2.65 0.508% * 0.1696% (0.15 0.02 0.02) = 0.003% QG2 VAL 73 - HA VAL 125 15.51 +/- 5.18 0.085% * 0.9741% (0.86 0.02 0.02) = 0.003% HG13 ILE 68 - HB3 SER 88 16.82 +/- 5.04 0.334% * 0.2142% (0.19 0.02 0.02) = 0.003% QG1 VAL 80 - HB3 SER 77 8.05 +/- 1.53 2.374% * 0.0284% (0.02 0.02 0.18) = 0.003% HG LEU 74 - HB2 SER 77 9.81 +/- 2.05 0.721% * 0.0716% (0.06 0.02 0.02) = 0.002% QD1 LEU 17 - HB2 SER 77 12.12 +/- 3.94 0.831% * 0.0576% (0.05 0.02 0.02) = 0.002% QD1 LEU 67 - HB3 SER 77 13.65 +/- 3.95 0.534% * 0.0875% (0.08 0.02 0.02) = 0.002% QG1 VAL 80 - HB2 SER 77 8.39 +/- 1.46 1.396% * 0.0263% (0.02 0.02 0.18) = 0.001% QD1 LEU 67 - HB3 SER 88 16.50 +/- 3.64 0.159% * 0.1925% (0.17 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 SER 88 16.81 +/- 5.11 0.680% * 0.0379% (0.03 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 SER 88 16.29 +/- 3.86 0.150% * 0.1700% (0.15 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 125 17.93 +/- 5.17 0.146% * 0.1366% (0.12 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 SER 88 12.41 +/- 2.70 0.316% * 0.0624% (0.05 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 125 18.01 +/- 5.60 0.021% * 0.6108% (0.54 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 125 19.76 +/- 5.86 0.020% * 0.6122% (0.54 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 125 22.34 +/- 6.48 0.051% * 0.1998% (0.18 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 SER 77 15.32 +/- 3.37 0.090% * 0.0973% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 125 21.76 +/- 5.95 0.013% * 0.6934% (0.61 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 77 16.87 +/- 4.14 0.108% * 0.0773% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 77 14.71 +/- 3.94 0.113% * 0.0721% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 SER 77 14.82 +/- 3.91 0.105% * 0.0670% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 88 13.73 +/- 2.81 0.171% * 0.0379% (0.03 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 125 22.99 +/- 6.58 0.008% * 0.7714% (0.68 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 SER 77 15.79 +/- 3.52 0.059% * 0.0904% (0.08 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 SER 77 17.36 +/- 3.98 0.055% * 0.0718% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 77 15.63 +/- 4.02 0.069% * 0.0571% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 SER 77 15.69 +/- 3.91 0.059% * 0.0531% (0.05 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 88 17.17 +/- 3.65 0.053% * 0.0555% (0.05 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 77 15.27 +/- 3.44 0.119% * 0.0172% (0.02 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 77 16.47 +/- 1.41 0.018% * 0.0925% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 SER 77 16.65 +/- 1.60 0.016% * 0.0859% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 SER 77 15.69 +/- 3.74 0.087% * 0.0160% (0.01 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 125 23.09 +/- 6.44 0.007% * 0.1768% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 125 22.92 +/- 6.31 0.007% * 0.1366% (0.12 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 77 18.79 +/- 3.63 0.024% * 0.0252% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 77 15.57 +/- 2.80 0.033% * 0.0172% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 88 20.13 +/- 3.80 0.011% * 0.0491% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 77 16.09 +/- 2.91 0.025% * 0.0160% (0.01 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 77 19.35 +/- 3.87 0.013% * 0.0234% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 77 19.10 +/- 4.18 0.012% * 0.0223% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 77 19.57 +/- 4.42 0.010% * 0.0207% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 8 chemical-shift based assignments, quality = 0.0585, support = 5.55, residual support = 115.0: O HG LEU 74 - QD1 LEU 74 2.12 +/- 0.02 94.400% * 87.1270% (0.06 10.0 5.58 115.60) = 99.356% kept QG2 ILE 101 - QD1 LEU 74 6.83 +/- 2.87 4.831% * 10.9510% (0.16 1.0 0.93 20.90) = 0.639% kept QD1 ILE 68 - QD1 LEU 74 7.00 +/- 2.37 0.623% * 0.5206% (0.35 1.0 0.02 0.76) = 0.004% HG3 LYS+ 66 - QD1 LEU 74 12.23 +/- 3.71 0.052% * 0.4014% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 LEU 74 10.45 +/- 3.00 0.040% * 0.5069% (0.34 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 LEU 74 11.16 +/- 2.14 0.024% * 0.2974% (0.20 1.0 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 74 10.89 +/- 2.87 0.024% * 0.0920% (0.06 1.0 0.02 2.74) = 0.000% HG2 PRO 59 - QD1 LEU 74 14.48 +/- 4.78 0.006% * 0.1039% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.59, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (0.58, 0.99, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (0.46, -0.03, 22.34 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 4.48, residual support = 115.6: O T QD2 LEU 74 - QD1 LEU 74 2.06 +/- 0.06 99.430% * 99.7685% (0.24 10.0 10.00 4.48 115.60) = 99.999% kept QG2 ILE 68 - QD1 LEU 74 7.14 +/- 2.05 0.354% * 0.1055% (0.25 1.0 1.00 0.02 0.76) = 0.000% QD2 LEU 43 - QD1 LEU 74 8.68 +/- 2.44 0.216% * 0.1260% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.07) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 4 chemical-shift based assignments, quality = 0.158, support = 4.85, residual support = 47.2: HN VAL 62 - QG2 VAL 62 2.23 +/- 0.39 99.964% * 98.8810% (0.16 4.85 47.17) = 100.000% kept HN SER 69 - QG2 VAL 62 13.26 +/- 3.15 0.021% * 0.2598% (0.10 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 62 15.90 +/- 3.37 0.008% * 0.4927% (0.19 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 62 16.91 +/- 3.72 0.007% * 0.3666% (0.14 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.0662, support = 2.38, residual support = 4.95: HN VAL 80 - QG2 THR 79 3.69 +/- 0.70 98.507% * 96.3039% (0.07 2.39 4.95) = 99.992% kept HN VAL 73 - QG2 THR 79 11.00 +/- 2.38 0.772% * 0.5461% (0.04 0.02 0.02) = 0.004% HN SER 85 - QG2 THR 79 9.56 +/- 1.01 0.602% * 0.3440% (0.03 0.02 0.02) = 0.002% HN LYS+ 20 - QG2 THR 79 15.29 +/- 1.79 0.043% * 1.9254% (0.16 0.02 0.02) = 0.001% HN THR 39 - QG2 THR 79 18.59 +/- 4.34 0.075% * 0.8806% (0.07 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (8.59, 0.95, 22.22 ppm): 12 chemical-shift based assignments, quality = 0.0736, support = 4.0, residual support = 26.9: HN VAL 73 - QG2 VAL 73 2.63 +/- 0.75 81.676% * 84.4189% (0.07 4.01 26.99) = 99.772% kept HN LYS+ 20 - QG2 VAL 99 7.02 +/- 2.35 8.642% * 1.3718% (0.06 0.08 4.29) = 0.172% HN VAL 80 - QG2 VAL 73 9.45 +/- 2.24 4.218% * 0.5119% (0.09 0.02 0.02) = 0.031% HN VAL 73 - QG2 VAL 99 10.46 +/- 3.14 4.793% * 0.2666% (0.05 0.02 0.02) = 0.018% HN LYS+ 20 - QG2 VAL 73 7.89 +/- 2.11 0.494% * 0.5316% (0.09 0.02 0.02) = 0.004% HN LYS+ 20 - QG2 VAL 62 13.72 +/- 2.97 0.034% * 3.1178% (0.55 0.02 0.02) = 0.002% HN THR 39 - QG2 VAL 62 14.27 +/- 3.29 0.012% * 3.1178% (0.55 0.02 0.02) = 0.001% HN THR 39 - QG2 VAL 99 15.08 +/- 3.83 0.068% * 0.3367% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 13.20 +/- 2.73 0.033% * 0.5316% (0.09 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 99 14.21 +/- 4.29 0.029% * 0.3242% (0.06 0.02 0.02) = 0.000% HN VAL 73 - QG2 VAL 62 17.78 +/- 3.47 0.002% * 2.4690% (0.43 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 62 21.98 +/- 3.78 0.001% * 3.0022% (0.53 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 8 chemical-shift based assignments, quality = 0.146, support = 0.335, residual support = 0.326: HN CYS 123 - HA PRO 104 11.99 +/- 4.45 16.334% * 25.2664% (0.13 0.34 0.26) = 42.701% kept HN GLU- 18 - HA PRO 104 8.75 +/- 2.68 19.437% * 14.6101% (0.05 0.54 0.72) = 29.382% kept HN LEU 74 - HA PRO 104 11.55 +/- 3.12 2.095% * 48.7617% (0.33 0.25 0.02) = 10.569% kept HN LYS+ 113 - HA PRO 104 9.51 +/- 3.53 28.488% * 3.4379% (0.29 0.02 0.02) = 10.133% kept HN GLY 92 - HA PRO 104 9.13 +/- 3.08 20.982% * 1.9291% (0.16 0.02 0.02) = 4.188% kept HN GLU- 107 - HA PRO 104 8.28 +/- 0.69 7.497% * 2.8779% (0.24 0.02 0.02) = 2.232% kept HN GLU- 75 - HA PRO 104 12.53 +/- 3.41 5.152% * 1.4875% (0.13 0.02 0.02) = 0.793% kept HN ARG+ 53 - HA PRO 104 24.76 +/- 5.49 0.016% * 1.6294% (0.14 0.02 0.02) = 0.003% Distance limit 5.41 A violated in 0 structures by 0.09 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 96 (8.48, 0.93, 22.17 ppm): 15 chemical-shift based assignments, quality = 0.0568, support = 2.79, residual support = 21.5: HN LEU 74 - QG2 VAL 73 3.64 +/- 0.57 62.695% * 29.3709% (0.02 3.59 29.18) = 73.338% kept HN GLU- 18 - QG2 VAL 73 6.29 +/- 2.32 8.917% * 41.2200% (0.16 0.79 0.63) = 14.639% kept HN GLY 92 - QG2 VAL 73 5.70 +/- 2.69 23.239% * 12.8578% (0.13 0.29 0.19) = 11.900% kept HN LYS+ 113 - QG2 VAL 73 10.95 +/- 3.38 3.929% * 0.4748% (0.07 0.02 0.02) = 0.074% HN GLU- 18 - QG1 VAL 47 13.39 +/- 3.00 0.154% * 3.0435% (0.46 0.02 0.02) = 0.019% HN GLU- 107 - QG2 VAL 73 13.34 +/- 3.49 0.640% * 0.6423% (0.10 0.02 0.02) = 0.016% HN LEU 74 - QG1 VAL 47 13.48 +/- 3.46 0.285% * 0.4791% (0.07 0.02 0.02) = 0.005% HN GLY 92 - QG1 VAL 47 15.72 +/- 3.55 0.040% * 2.5935% (0.39 0.02 0.02) = 0.004% HN LYS+ 113 - QG1 VAL 47 16.72 +/- 3.68 0.036% * 1.3921% (0.21 0.02 0.02) = 0.002% HN GLU- 18 - QG2 VAL 62 18.00 +/- 3.05 0.013% * 1.9583% (0.29 0.02 0.02) = 0.001% HN GLU- 107 - QG1 VAL 47 19.44 +/- 4.46 0.006% * 1.8833% (0.28 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 62 19.59 +/- 3.45 0.007% * 1.6687% (0.25 0.02 0.02) = 0.000% HN LEU 74 - QG2 VAL 62 16.95 +/- 3.22 0.030% * 0.3083% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 62 19.97 +/- 4.67 0.007% * 0.8957% (0.13 0.02 0.02) = 0.000% HN GLU- 107 - QG2 VAL 62 22.83 +/- 4.52 0.002% * 1.2117% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 8 chemical-shift based assignments, quality = 0.0518, support = 5.33, residual support = 22.9: O HN SER 49 - HB2 SER 49 3.18 +/- 0.45 95.503% * 98.4712% (0.05 10.0 5.34 22.92) = 99.993% kept HN GLY 58 - HB2 SER 49 11.84 +/- 3.33 4.425% * 0.1456% (0.08 1.0 0.02 0.02) = 0.007% HN LEU 67 - HB2 SER 49 11.93 +/- 2.54 0.068% * 0.1863% (0.10 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 SER 49 25.67 +/- 5.32 0.001% * 0.3510% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 49 26.44 +/- 5.16 0.001% * 0.3542% (0.19 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 22.79 +/- 3.24 0.001% * 0.1329% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 26.78 +/- 3.85 0.000% * 0.1863% (0.10 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 SER 49 29.47 +/- 3.69 0.000% * 0.1724% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 11 chemical-shift based assignments, quality = 0.218, support = 1.78, residual support = 2.87: HN SER 49 - QG2 VAL 62 6.60 +/- 3.06 43.450% * 48.9047% (0.25 1.82 1.21) = 67.959% kept HN GLU- 45 - QG2 VAL 62 8.20 +/- 3.16 18.798% * 29.8571% (0.11 2.46 5.36) = 17.950% kept HN GLY 58 - QG2 VAL 62 8.44 +/- 2.44 23.183% * 18.7532% (0.23 0.75 7.83) = 13.905% kept HN LEU 67 - QG2 VAL 62 8.80 +/- 2.71 11.273% * 0.4525% (0.21 0.02 0.02) = 0.163% HN VAL 94 - QG2 VAL 62 18.43 +/- 3.51 0.741% * 0.3934% (0.18 0.02 0.02) = 0.009% HN ASP- 115 - QG2 VAL 62 21.67 +/- 4.90 1.678% * 0.1206% (0.06 0.02 0.02) = 0.006% HN VAL 105 - QG2 VAL 62 20.34 +/- 4.10 0.316% * 0.3721% (0.17 0.02 0.02) = 0.004% HN LYS+ 81 - QG2 VAL 62 22.58 +/- 3.68 0.098% * 0.4525% (0.21 0.02 0.02) = 0.001% HN MET 118 - QG2 VAL 62 24.44 +/- 4.19 0.084% * 0.4699% (0.21 0.02 0.02) = 0.001% HN THR 106 - QG2 VAL 62 21.47 +/- 4.73 0.183% * 0.1506% (0.07 0.02 0.02) = 0.001% HN LYS+ 117 - QG2 VAL 62 23.48 +/- 4.12 0.196% * 0.0733% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.60 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 3 chemical-shift based assignments, quality = 0.0577, support = 5.26, residual support = 33.9: HN LYS+ 63 - QG2 VAL 62 3.53 +/- 0.77 99.925% * 98.7957% (0.06 5.26 33.89) = 100.000% kept HN THR 38 - QG2 VAL 62 16.96 +/- 3.28 0.060% * 0.6681% (0.10 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 62 20.06 +/- 4.38 0.015% * 0.5362% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 1.98, residual support = 4.84: HE3 TRP 51 - QG1 VAL 47 5.76 +/- 2.53 51.734% * 76.5334% (0.65 1.98 4.84) = 78.399% kept HE3 TRP 51 - QG2 VAL 47 5.91 +/- 2.52 47.820% * 22.8101% (0.20 1.95 4.84) = 21.598% kept HN ASP- 82 - QG1 VAL 47 19.08 +/- 4.18 0.254% * 0.5039% (0.42 0.02 0.02) = 0.003% HN ASP- 82 - QG2 VAL 47 19.20 +/- 4.31 0.193% * 0.1526% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.65 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 18 chemical-shift based assignments, quality = 0.604, support = 4.71, residual support = 47.4: HN VAL 47 - QG1 VAL 47 2.57 +/- 0.69 61.201% * 71.7610% (0.68 4.69 47.38) = 82.430% kept HN VAL 47 - QG2 VAL 47 2.98 +/- 0.81 36.659% * 25.5287% (0.24 4.78 47.38) = 17.565% kept HZ2 TRP 51 - QG1 VAL 47 8.53 +/- 2.46 0.247% * 0.4178% (0.93 0.02 4.84) = 0.002% QE PHE 34 - QG1 VAL 47 8.93 +/- 2.90 0.133% * 0.4178% (0.93 0.02 0.02) = 0.001% HZ PHE 34 - QG1 VAL 47 9.85 +/- 3.25 0.114% * 0.4178% (0.93 0.02 0.02) = 0.001% QD PHE 34 - QG1 VAL 47 9.71 +/- 2.87 0.070% * 0.3375% (0.75 0.02 0.02) = 0.000% QE PHE 34 - QG2 VAL 73 7.75 +/- 2.55 0.481% * 0.0333% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 73 8.60 +/- 2.45 0.495% * 0.0231% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - QG2 VAL 47 8.75 +/- 2.27 0.072% * 0.1457% (0.32 0.02 4.84) = 0.000% QD PHE 34 - QG2 VAL 73 8.39 +/- 2.66 0.280% * 0.0269% (0.06 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 73 8.99 +/- 2.69 0.168% * 0.0333% (0.07 0.02 0.02) = 0.000% QE PHE 34 - QG2 VAL 47 9.45 +/- 2.49 0.031% * 0.1457% (0.32 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 47 10.41 +/- 2.91 0.022% * 0.1457% (0.32 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 47 10.22 +/- 2.50 0.020% * 0.1177% (0.26 0.02 0.02) = 0.000% HN ARG+ 84 - QG1 VAL 47 17.66 +/- 4.01 0.001% * 0.2896% (0.65 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 17.88 +/- 4.00 0.001% * 0.1010% (0.22 0.02 0.02) = 0.000% HN VAL 47 - QG2 VAL 73 14.14 +/- 2.49 0.003% * 0.0244% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - QG2 VAL 73 18.10 +/- 3.43 0.001% * 0.0333% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 1.18, residual support = 4.22: HZ3 TRP 51 - QG1 VAL 47 6.31 +/- 2.77 24.302% * 52.2198% (0.85 0.75 4.84) = 48.910% kept HZ3 TRP 51 - QG2 VAL 47 6.50 +/- 2.88 24.123% * 36.9390% (0.31 1.47 4.84) = 34.343% kept QE TYR 83 - QG2 VAL 73 5.68 +/- 1.96 49.417% * 8.7688% (0.06 1.81 1.13) = 16.701% kept QE TYR 83 - QG1 VAL 47 13.74 +/- 3.75 0.489% * 1.4558% (0.89 0.02 0.02) = 0.027% QE TYR 83 - QG2 VAL 47 13.94 +/- 4.08 0.785% * 0.5242% (0.32 0.02 0.02) = 0.016% HZ3 TRP 51 - QG2 VAL 73 16.17 +/- 3.09 0.883% * 0.0925% (0.06 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.0406, support = 2.16, residual support = 18.8: HA LYS+ 72 - QG2 VAL 73 4.26 +/- 0.86 78.074% * 68.9078% (0.04 2.24 19.89) = 94.635% kept HA ASN 89 - QG2 VAL 73 7.10 +/- 2.06 17.009% * 16.1403% (0.03 0.74 0.02) = 4.829% kept HA ASP- 25 - QG2 VAL 62 11.89 +/- 3.35 4.784% * 6.2872% (0.40 0.02 0.02) = 0.529% kept HA LYS+ 72 - QG2 VAL 62 17.95 +/- 3.56 0.040% * 4.5655% (0.29 0.02 0.02) = 0.003% HA ASN 89 - QG2 VAL 62 18.96 +/- 3.11 0.043% * 3.2528% (0.21 0.02 0.02) = 0.002% HA ASP- 25 - QG2 VAL 73 18.00 +/- 3.33 0.050% * 0.8464% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 16 chemical-shift based assignments, quality = 0.0249, support = 1.0, residual support = 5.26: O HA SER 77 - HB3 SER 77 2.82 +/- 0.24 90.652% * 85.4929% (0.02 10.0 1.00 5.23) = 99.477% kept HA LYS+ 78 - HB3 SER 77 5.11 +/- 0.75 5.189% * 7.6630% (0.02 1.0 1.26 12.37) = 0.510% kept HB THR 46 - HB2 SER 49 7.60 +/- 1.27 0.517% * 1.1459% (0.17 1.0 0.02 0.02) = 0.008% HA ASN 76 - HB3 SER 77 5.11 +/- 0.44 3.389% * 0.0934% (0.01 1.0 0.02 0.02) = 0.004% HA LYS+ 55 - HB2 SER 49 12.77 +/- 2.81 0.067% * 1.1459% (0.17 1.0 0.02 0.02) = 0.001% HA VAL 73 - HB3 SER 77 9.59 +/- 1.81 0.156% * 0.0917% (0.01 1.0 0.02 0.02) = 0.000% HB THR 46 - HB3 SER 77 19.78 +/- 4.97 0.014% * 0.2440% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 SER 77 14.59 +/- 2.46 0.011% * 0.1465% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 SER 49 21.78 +/- 3.16 0.001% * 0.6881% (0.10 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 SER 49 20.08 +/- 2.69 0.001% * 0.4309% (0.06 1.0 0.02 0.02) = 0.000% HA SER 77 - HB2 SER 49 23.81 +/- 4.23 0.001% * 0.8030% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 SER 49 23.07 +/- 3.87 0.001% * 0.4388% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 SER 49 25.58 +/- 5.28 0.000% * 0.5690% (0.08 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB2 SER 49 29.31 +/- 4.84 0.000% * 0.6619% (0.10 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 SER 77 23.98 +/- 5.21 0.001% * 0.1409% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 SER 77 26.84 +/- 4.80 0.000% * 0.2440% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.51, 1.10, 22.26 ppm): 8 chemical-shift based assignments, quality = 0.113, support = 2.18, residual support = 28.8: HA LYS+ 78 - QG2 THR 79 4.43 +/- 0.83 73.774% * 50.9513% (0.11 2.31 32.13) = 89.724% kept HA SER 77 - QG2 THR 79 6.86 +/- 0.73 6.413% * 35.4662% (0.14 1.31 0.02) = 5.429% kept HA ASN 76 - QG2 THR 79 6.57 +/- 1.49 18.899% * 10.7258% (0.07 0.75 0.02) = 4.839% kept HA VAL 73 - QG2 THR 79 11.06 +/- 2.27 0.630% * 0.3047% (0.08 0.02 0.02) = 0.005% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 0.196% * 0.4924% (0.13 0.02 0.02) = 0.002% HA CYS 123 - QG2 THR 79 19.65 +/- 4.44 0.060% * 0.4412% (0.11 0.02 0.02) = 0.001% HB THR 46 - QG2 THR 79 20.37 +/- 4.23 0.017% * 0.8092% (0.21 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 79 25.47 +/- 4.72 0.011% * 0.8092% (0.21 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 17 chemical-shift based assignments, quality = 0.0172, support = 7.28, residual support = 54.3: HA VAL 73 - QG2 VAL 94 4.04 +/- 2.17 68.263% * 58.0484% (0.02 7.62 57.18) = 94.650% kept HA GLU- 18 - QG2 VAL 94 6.70 +/- 2.84 16.531% * 4.9907% (0.01 1.60 8.06) = 1.971% kept HA GLU- 75 - QG2 VAL 94 8.08 +/- 2.54 5.411% * 14.5150% (0.03 1.12 0.13) = 1.876% kept HA ASN 89 - QG2 VAL 94 8.96 +/- 2.25 2.765% * 18.3112% (0.03 1.45 1.98) = 1.209% kept HA ALA 91 - QG2 VAL 94 8.28 +/- 1.53 5.583% * 2.1528% (0.02 0.32 1.99) = 0.287% HA2 GLY 114 - QG2 VAL 94 13.90 +/- 4.18 0.519% * 0.2748% (0.03 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 94 10.86 +/- 2.62 0.398% * 0.1813% (0.02 0.02 0.02) = 0.002% HA SER 85 - QG2 VAL 94 10.49 +/- 2.51 0.279% * 0.1475% (0.02 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 14.42 +/- 2.37 0.152% * 0.1700% (0.02 0.02 0.02) = 0.001% HA PRO 59 - QG2 VAL 94 16.71 +/- 3.24 0.016% * 0.2142% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 16.17 +/- 3.04 0.021% * 0.1475% (0.02 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 17.48 +/- 2.95 0.010% * 0.2245% (0.03 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 19.88 +/- 3.58 0.006% * 0.2803% (0.03 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 16.84 +/- 1.89 0.014% * 0.0699% (0.01 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 14.59 +/- 2.77 0.025% * 0.0379% (0.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 20.08 +/- 2.49 0.004% * 0.1475% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 21.50 +/- 3.09 0.003% * 0.0865% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 14 chemical-shift based assignments, quality = 0.0828, support = 1.6, residual support = 3.98: T HA LYS+ 44 - QG1 VAL 47 4.20 +/- 1.48 72.007% * 44.3595% (0.08 10.00 1.61 4.27) = 88.791% kept T HA LYS+ 44 - QG2 VAL 62 8.62 +/- 2.67 7.315% * 50.6791% (0.09 10.00 1.59 1.27) = 10.306% kept HA GLU- 64 - QG2 VAL 62 6.53 +/- 1.43 11.584% * 1.9884% (0.19 1.00 0.30 8.88) = 0.640% kept T HA GLU- 64 - QG1 VAL 47 10.17 +/- 2.85 8.239% * 1.1263% (0.17 10.00 0.02 0.02) = 0.258% T HA VAL 73 - QG1 VAL 47 13.88 +/- 3.06 0.190% * 0.3083% (0.05 10.00 0.02 0.02) = 0.002% T HA VAL 73 - QG2 VAL 62 17.32 +/- 3.26 0.149% * 0.3579% (0.05 10.00 0.02 0.02) = 0.001% HA ASN 89 - QG1 VAL 47 14.78 +/- 3.51 0.133% * 0.1673% (0.25 1.00 0.02 0.02) = 0.001% HA MET 126 - QG1 VAL 47 19.07 +/- 5.97 0.117% * 0.1561% (0.23 1.00 0.02 0.02) = 0.001% HA MET 126 - QG2 VAL 62 22.63 +/- 6.92 0.064% * 0.1812% (0.27 1.00 0.02 0.02) = 0.000% T HA GLU- 109 - QG1 VAL 47 20.14 +/- 3.99 0.035% * 0.3049% (0.04 10.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 VAL 62 18.96 +/- 3.11 0.046% * 0.1942% (0.29 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 62 22.03 +/- 4.32 0.071% * 0.0758% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 47 19.01 +/- 4.14 0.036% * 0.0653% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 109 - QG2 VAL 62 23.37 +/- 4.75 0.014% * 0.0354% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.05 A, kept. Not enough quality. Peak unassigned. Peak 116 (3.84, 0.95, 22.05 ppm): 8 chemical-shift based assignments, quality = 0.0987, support = 1.73, residual support = 6.83: T HA LYS+ 44 - QG2 VAL 62 8.62 +/- 2.67 24.537% * 86.9129% (0.10 10.00 1.59 1.27) = 72.159% kept HA ILE 48 - QG2 VAL 62 6.55 +/- 2.29 70.750% * 11.6170% (0.10 1.00 2.11 21.27) = 27.810% kept T HB3 SER 88 - QG2 VAL 62 20.13 +/- 3.80 0.526% * 0.8441% (0.08 10.00 0.02 0.02) = 0.015% HD3 PRO 116 - QG2 VAL 62 22.19 +/- 4.53 2.426% * 0.0844% (0.08 1.00 0.02 0.02) = 0.007% HA ASN 89 - QG2 VAL 62 18.96 +/- 3.11 0.617% * 0.1822% (0.16 1.00 0.02 0.02) = 0.004% HD3 PRO 86 - QG2 VAL 62 20.51 +/- 2.93 0.373% * 0.1715% (0.15 1.00 0.02 0.02) = 0.002% HA2 GLY 92 - QG2 VAL 62 20.30 +/- 4.03 0.507% * 0.1245% (0.11 1.00 0.02 0.02) = 0.002% HA VAL 87 - QG2 VAL 62 22.20 +/- 3.62 0.264% * 0.0634% (0.06 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 8 structures by 1.01 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.327, support = 1.24, residual support = 4.48: HA ASN 89 - QD1 LEU 74 6.53 +/- 2.20 54.942% * 79.8686% (0.34 1.30 4.82) = 93.009% kept HA LEU 43 - QD1 LEU 74 10.18 +/- 3.19 17.576% * 18.2010% (0.20 0.49 0.02) = 6.780% kept HD3 PRO 104 - QD1 LEU 74 7.82 +/- 2.46 26.716% * 0.3258% (0.09 0.02 0.02) = 0.184% HA ILE 48 - QD1 LEU 74 13.55 +/- 2.82 0.766% * 1.6046% (0.44 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 6 structures by 0.70 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 9 chemical-shift based assignments, quality = 0.213, support = 3.42, residual support = 47.1: O T HA VAL 62 - QG2 VAL 62 2.52 +/- 0.39 98.088% * 97.3371% (0.21 10.0 10.00 3.42 47.17) = 99.956% kept HA ILE 48 - QG2 VAL 62 6.55 +/- 2.29 1.821% * 2.2821% (0.05 1.0 1.00 2.11 21.27) = 0.043% HD3 PRO 31 - QG2 VAL 62 12.56 +/- 2.20 0.043% * 0.0386% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 VAL 62 13.72 +/- 3.35 0.032% * 0.0423% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 69 - QG2 VAL 62 14.58 +/- 3.63 0.012% * 0.0624% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 17.92 +/- 3.54 0.002% * 0.0423% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - QG2 VAL 62 20.75 +/- 3.42 0.001% * 0.0893% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 VAL 62 18.96 +/- 3.11 0.001% * 0.0394% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 VAL 62 22.77 +/- 4.33 0.000% * 0.0666% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.8, residual support = 47.4: O T HA VAL 47 - QG1 VAL 47 2.59 +/- 0.39 47.870% * 77.3165% (0.77 10.0 10.00 3.72 47.38) = 77.362% kept O T HA VAL 47 - QG2 VAL 47 2.61 +/- 0.43 48.065% * 22.5302% (0.22 10.0 10.00 4.05 47.38) = 22.635% kept HA1 GLY 58 - QG1 VAL 47 8.72 +/- 3.36 3.771% * 0.0312% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 25 - QG1 VAL 47 9.60 +/- 2.91 0.103% * 0.0876% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 9.14 +/- 2.89 0.159% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - QG2 VAL 47 9.66 +/- 2.96 0.031% * 0.0255% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 2.56, residual support = 7.78: HA1 GLY 58 - QG2 VAL 62 7.99 +/- 2.05 58.590% * 98.0221% (0.25 2.58 7.83) = 99.361% kept HA1 GLY 58 - QG1 VAL 47 8.72 +/- 3.36 41.167% * 0.8941% (0.30 0.02 0.02) = 0.637% kept HB3 ASN 119 - QG1 VAL 47 23.98 +/- 3.55 0.152% * 0.5857% (0.19 0.02 0.02) = 0.002% HB3 ASN 119 - QG2 VAL 62 27.03 +/- 4.65 0.091% * 0.4981% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 13 structures by 1.63 A, kept. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 4 chemical-shift based assignments, quality = 0.0845, support = 2.46, residual support = 7.14: HA1 GLY 58 - QG2 VAL 62 7.99 +/- 2.05 46.718% * 71.9820% (0.10 2.58 7.83) = 72.436% kept HG3 GLU- 45 - QG2 VAL 62 8.43 +/- 3.50 46.476% * 27.4763% (0.05 2.17 5.36) = 27.506% kept HB VAL 40 - QG2 VAL 62 13.15 +/- 3.08 5.997% * 0.4374% (0.08 0.02 0.02) = 0.056% HG3 PRO 35 - QG2 VAL 62 19.36 +/- 3.76 0.809% * 0.1043% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 11 structures by 1.45 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 26 chemical-shift based assignments, quality = 0.378, support = 1.16, residual support = 1.93: HG3 GLU- 18 - HA PRO 104 8.78 +/- 2.91 10.964% * 71.7339% (0.47 1.29 0.72) = 75.626% kept HB2 LYS+ 113 - HA PRO 112 5.09 +/- 0.64 47.604% * 3.5569% (0.03 1.00 8.49) = 16.282% kept HB2 LYS+ 113 - HA PRO 104 9.50 +/- 3.14 6.901% * 5.4445% (0.10 0.45 0.02) = 3.613% kept HG3 MET 126 - HA PRO 104 12.92 +/- 6.17 5.401% * 4.0233% (0.34 0.10 0.02) = 2.090% kept HG3 MET 118 - HA PRO 104 10.92 +/- 3.36 3.215% * 4.8230% (0.51 0.08 0.02) = 1.491% kept HG3 MET 118 - HA PRO 112 9.63 +/- 4.48 12.616% * 0.3523% (0.15 0.02 0.02) = 0.427% HG3 GLU- 107 - HA PRO 104 10.68 +/- 1.38 0.841% * 1.0725% (0.45 0.02 0.02) = 0.087% HG3 GLU- 109 - HA PRO 104 12.16 +/- 2.62 0.932% * 0.8978% (0.38 0.02 0.02) = 0.080% HB2 GLU- 50 - HA PRO 104 22.13 +/- 5.74 0.477% * 1.0327% (0.44 0.02 0.02) = 0.047% HG3 GLU- 75 - HA PRO 104 14.09 +/- 4.02 0.410% * 1.1413% (0.48 0.02 0.02) = 0.045% HG2 GLU- 56 - HA PRO 112 24.62 +/- 8.43 1.758% * 0.2325% (0.10 0.02 0.02) = 0.039% HG3 GLU- 109 - HA PRO 112 9.85 +/- 1.62 1.439% * 0.2610% (0.11 0.02 0.02) = 0.036% HB VAL 80 - HA PRO 112 15.65 +/- 4.88 2.921% * 0.0999% (0.04 0.02 0.02) = 0.028% HB VAL 80 - HA PRO 104 14.10 +/- 4.42 0.805% * 0.3438% (0.15 0.02 0.02) = 0.027% HG3 GLU- 18 - HA PRO 112 13.13 +/- 3.31 0.773% * 0.3224% (0.14 0.02 0.02) = 0.024% HA1 GLY 58 - HA PRO 112 23.03 +/- 7.93 1.754% * 0.1346% (0.06 0.02 0.02) = 0.023% HG3 GLU- 75 - HA PRO 112 17.16 +/- 4.11 0.347% * 0.3318% (0.14 0.02 0.02) = 0.011% HG3 GLU- 107 - HA PRO 112 13.42 +/- 2.13 0.368% * 0.3118% (0.13 0.02 0.02) = 0.011% HG3 MET 126 - HA PRO 112 16.32 +/- 5.60 0.329% * 0.2325% (0.10 0.02 0.02) = 0.007% HA1 GLY 58 - HA PRO 104 21.56 +/- 5.71 0.037% * 0.4629% (0.20 0.02 0.02) = 0.002% HG2 GLU- 56 - HA PRO 104 23.84 +/- 5.99 0.017% * 0.7998% (0.34 0.02 0.02) = 0.001% HB3 PRO 52 - HA PRO 104 26.29 +/- 5.71 0.009% * 1.2364% (0.52 0.02 0.02) = 0.001% HG3 GLU- 54 - HA PRO 104 26.17 +/- 6.62 0.015% * 0.3816% (0.16 0.02 0.02) = 0.001% HG3 GLU- 54 - HA PRO 112 27.20 +/- 8.69 0.045% * 0.1109% (0.05 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 24.05 +/- 6.34 0.012% * 0.3003% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HA PRO 112 27.17 +/- 7.61 0.009% * 0.3595% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 3.55, residual support = 46.5: O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.01 83.926% * 74.5787% (0.22 10.0 10.00 3.59 47.17) = 98.551% kept T HB2 LYS+ 44 - QG2 VAL 62 8.24 +/- 3.01 3.892% * 23.5819% (0.11 1.0 10.00 1.29 1.27) = 1.445% kept HB3 GLU- 45 - QG2 VAL 62 7.75 +/- 3.59 2.386% * 0.0546% (0.16 1.0 1.00 0.02 5.36) = 0.002% HG2 GLU- 64 - QG2 VAL 62 5.73 +/- 1.76 7.514% * 0.0132% (0.04 1.0 1.00 0.02 8.88) = 0.002% HG3 ARG+ 53 - QG2 VAL 62 9.63 +/- 4.48 1.931% * 0.0149% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 62 8.33 +/- 3.49 0.342% * 0.0628% (0.19 1.0 1.00 0.02 5.36) = 0.000% HB3 PRO 31 - QG2 VAL 62 13.74 +/- 3.04 0.007% * 0.0366% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 62 21.11 +/- 4.65 0.000% * 0.7262% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 62 21.29 +/- 3.32 0.000% * 0.7458% (0.22 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 62 18.37 +/- 3.54 0.001% * 0.0476% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 62 20.34 +/- 5.01 0.001% * 0.0282% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 62 20.82 +/- 5.05 0.001% * 0.0232% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 23.90 +/- 5.08 0.000% * 0.0653% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 62 22.18 +/- 4.22 0.000% * 0.0209% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 12 chemical-shift based assignments, quality = 0.381, support = 0.0198, residual support = 0.0733: T HB3 MET 126 - HA PRO 104 12.71 +/- 6.16 25.540% * 37.2735% (0.41 10.00 0.02 0.02) = 56.734% kept T HG3 ARG+ 84 - HA PRO 104 12.03 +/- 2.76 12.477% * 39.3154% (0.43 10.00 0.02 0.02) = 29.234% kept T HG3 ARG+ 84 - HA PRO 112 13.18 +/- 4.14 13.949% * 10.7417% (0.12 10.00 0.02 0.62) = 8.930% kept HB3 ARG+ 22 - HA PRO 104 14.69 +/- 5.07 16.733% * 2.8549% (0.31 1.00 0.02 0.02) = 2.847% kept HB VAL 99 - HA PRO 104 12.95 +/- 2.43 7.751% * 1.5598% (0.17 1.00 0.02 0.02) = 0.721% kept HB3 MET 97 - HA PRO 104 15.14 +/- 2.83 3.217% * 3.1762% (0.35 1.00 0.02 0.02) = 0.609% kept HB3 MET 126 - HA PRO 112 16.50 +/- 5.77 6.104% * 1.0184% (0.11 1.00 0.02 0.02) = 0.370% HB3 ARG+ 22 - HA PRO 112 15.53 +/- 6.29 7.221% * 0.7800% (0.09 1.00 0.02 0.02) = 0.336% HB VAL 99 - HA PRO 112 15.66 +/- 4.85 4.743% * 0.4262% (0.05 1.00 0.02 0.02) = 0.120% HB3 MET 97 - HA PRO 112 18.79 +/- 3.21 0.743% * 0.8678% (0.10 1.00 0.02 0.02) = 0.038% HD3 LYS+ 55 - HA PRO 104 24.18 +/- 5.81 0.335% * 1.5598% (0.17 1.00 0.02 0.02) = 0.031% HD3 LYS+ 55 - HA PRO 112 24.73 +/- 8.77 1.187% * 0.4262% (0.05 1.00 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 15 structures by 2.03 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.323, support = 5.22, residual support = 115.6: O HG LEU 74 - QD1 LEU 74 2.12 +/- 0.02 72.181% * 59.3256% (0.35 10.0 1.00 5.58 115.60) = 79.505% kept O HB2 LEU 74 - QD1 LEU 74 2.56 +/- 0.34 27.615% * 39.9692% (0.23 10.0 1.00 3.83 115.60) = 20.493% kept T HB ILE 68 - QD1 LEU 74 8.81 +/- 2.42 0.126% * 0.6165% (0.36 1.0 10.00 0.02 0.76) = 0.001% HB3 LYS+ 66 - QD1 LEU 74 11.65 +/- 3.91 0.056% * 0.0424% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 74 10.56 +/- 2.29 0.017% * 0.0325% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 74 14.34 +/- 4.58 0.005% * 0.0138% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.90, -0.03, 22.25 ppm): 14 chemical-shift based assignments, quality = 0.19, support = 5.53, residual support = 113.4: O HG LEU 74 - QD1 LEU 74 2.12 +/- 0.02 81.500% * 86.6036% (0.19 10.0 5.58 115.60) = 97.505% kept QG2 VAL 73 - QD1 LEU 74 4.14 +/- 1.32 14.880% * 12.1175% (0.14 1.0 3.81 29.18) = 2.491% kept QG2 VAL 47 - QD1 LEU 74 10.57 +/- 3.47 2.158% * 0.0754% (0.17 1.0 0.02 0.02) = 0.002% QG1 VAL 80 - QD1 LEU 74 7.11 +/- 1.45 0.347% * 0.1240% (0.27 1.0 0.02 0.62) = 0.001% HG13 ILE 68 - QD1 LEU 74 8.60 +/- 3.39 0.241% * 0.1465% (0.32 1.0 0.02 0.76) = 0.000% QG1 VAL 47 - QD1 LEU 74 10.40 +/- 3.41 0.202% * 0.1546% (0.34 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - QD1 LEU 74 6.67 +/- 1.90 0.429% * 0.0581% (0.13 1.0 0.02 5.12) = 0.000% QD1 LEU 67 - QD1 LEU 74 9.36 +/- 2.56 0.110% * 0.1518% (0.34 1.0 0.02 2.74) = 0.000% QG2 VAL 105 - QD1 LEU 74 8.90 +/- 2.05 0.053% * 0.1549% (0.34 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 74 9.49 +/- 1.76 0.024% * 0.1495% (0.33 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 74 12.49 +/- 3.23 0.020% * 0.1002% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 LEU 74 10.95 +/- 2.64 0.022% * 0.0637% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 74 13.56 +/- 3.86 0.005% * 0.0694% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - QD1 LEU 74 13.33 +/- 3.02 0.007% * 0.0307% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.00626, support = 2.22, residual support = 6.08: QD1 LEU 74 - QG2 VAL 94 5.13 +/- 1.84 100.000% *100.0000% (0.01 2.22 6.08) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.60 A, kept. Peak 157 (8.96, 0.70, 21.70 ppm): 5 chemical-shift based assignments, quality = 0.491, support = 2.83, residual support = 6.75: HN THR 96 - QG2 VAL 94 4.56 +/- 0.77 53.830% * 43.6343% (0.42 3.48 8.98) = 74.461% kept HN MET 97 - QG2 VAL 94 5.19 +/- 1.40 37.723% * 15.7250% (0.73 0.72 0.35) = 18.805% kept HN LEU 17 - QG2 VAL 94 8.71 +/- 2.72 6.420% * 30.4529% (0.66 1.53 0.02) = 6.197% kept HN PHE 21 - QG2 VAL 94 9.27 +/- 2.40 1.699% * 9.9014% (0.33 1.00 0.02) = 0.533% kept HN ARG+ 22 - QG2 VAL 94 11.50 +/- 2.67 0.328% * 0.2864% (0.48 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 16 chemical-shift based assignments, quality = 0.349, support = 4.41, residual support = 25.9: HN VAL 62 - QG2 THR 61 2.65 +/- 0.60 45.325% * 36.6332% (0.34 5.01 31.74) = 53.905% kept HN THR 95 - QG2 THR 95 2.65 +/- 0.67 50.440% * 27.6497% (0.35 3.73 18.95) = 45.278% kept HN THR 95 - QG2 THR 96 5.62 +/- 0.74 0.738% * 33.2176% (0.80 1.94 23.02) = 0.795% kept HN SER 69 - QG2 THR 96 8.10 +/- 3.03 1.338% * 0.3024% (0.71 0.02 0.02) = 0.013% HN SER 69 - QG2 THR 95 7.12 +/- 3.18 1.634% * 0.1310% (0.31 0.02 0.02) = 0.007% HN PHE 34 - QG2 THR 95 9.20 +/- 3.36 0.345% * 0.0855% (0.20 0.02 0.02) = 0.001% HN PHE 34 - QG2 THR 96 11.52 +/- 3.67 0.129% * 0.1974% (0.46 0.02 0.02) = 0.001% HN THR 95 - QG2 THR 79 14.36 +/- 2.64 0.023% * 0.2304% (0.54 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 61 13.32 +/- 2.05 0.004% * 0.3379% (0.79 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 79 17.01 +/- 4.17 0.008% * 0.1331% (0.31 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 79 15.79 +/- 3.25 0.004% * 0.2039% (0.48 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 61 16.22 +/- 3.09 0.004% * 0.2205% (0.52 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 61 16.85 +/- 3.33 0.002% * 0.3818% (0.90 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 96 16.59 +/- 3.74 0.002% * 0.1308% (0.31 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 95 16.38 +/- 3.34 0.003% * 0.0567% (0.13 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 79 22.89 +/- 4.85 0.001% * 0.0882% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 4.38, residual support = 15.2: HN THR 95 - QG2 VAL 94 2.51 +/- 0.61 95.077% * 99.2743% (0.81 4.38 15.20) = 99.977% kept HN SER 69 - QG2 VAL 94 7.21 +/- 2.29 4.037% * 0.5234% (0.94 0.02 0.02) = 0.022% HN PHE 34 - QG2 VAL 94 9.71 +/- 2.91 0.884% * 0.0950% (0.17 0.02 0.02) = 0.001% HN ASN 57 - QG2 VAL 94 19.32 +/- 2.72 0.001% * 0.1073% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 0.778, residual support = 0.775: HN LYS+ 20 - QG2 VAL 94 7.48 +/- 2.62 62.773% * 97.5195% (0.76 0.78 0.78) = 99.494% kept HN SER 85 - QG2 VAL 94 10.85 +/- 2.56 12.557% * 1.1698% (0.36 0.02 0.02) = 0.239% HN THR 39 - QG2 VAL 94 12.25 +/- 2.60 15.820% * 0.6939% (0.21 0.02 0.02) = 0.178% HN VAL 80 - QG2 VAL 94 12.41 +/- 2.20 8.850% * 0.6168% (0.19 0.02 0.02) = 0.089% Distance limit 5.50 A violated in 12 structures by 2.31 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 5 chemical-shift based assignments, quality = 0.174, support = 3.44, residual support = 17.9: HN THR 106 - QG2 THR 106 3.11 +/- 0.73 92.918% * 69.6641% (0.17 3.48 18.14) = 98.758% kept HN ASN 89 - QG2 THR 106 8.23 +/- 2.43 2.726% * 29.2074% (0.33 0.75 2.11) = 1.215% kept HN ASP- 115 - QG2 THR 106 9.58 +/- 2.71 3.511% * 0.4661% (0.20 0.02 0.02) = 0.025% HN ALA 91 - QG2 THR 106 10.54 +/- 2.78 0.765% * 0.1629% (0.07 0.02 0.02) = 0.002% HN ASP- 28 - QG2 THR 106 17.10 +/- 4.87 0.080% * 0.4994% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 5.18, residual support = 50.5: HN LEU 43 - QD1 LEU 43 3.13 +/- 0.56 99.863% * 99.5716% (0.95 5.18 50.54) = 100.000% kept HN SER 27 - QD1 LEU 43 11.43 +/- 1.78 0.120% * 0.0873% (0.22 0.02 0.02) = 0.000% HN MET 126 - QD1 LEU 43 19.03 +/- 4.99 0.012% * 0.2537% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 43 18.19 +/- 2.25 0.005% * 0.0873% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 0.02, residual support = 0.02: HN VAL 87 - QB ALA 103 6.18 +/- 2.07 76.427% * 20.7684% (0.61 0.02 0.02) = 71.014% kept HN ALA 93 - QB ALA 103 8.86 +/- 1.68 17.620% * 30.1676% (0.88 0.02 0.02) = 23.781% kept HN THR 46 - QB ALA 103 16.34 +/- 3.88 5.333% * 19.5590% (0.57 0.02 0.02) = 4.667% kept HN LYS+ 55 - QB ALA 103 19.95 +/- 4.79 0.462% * 24.2100% (0.71 0.02 0.02) = 0.501% kept HN LYS+ 63 - QB ALA 103 19.83 +/- 3.59 0.158% * 5.2950% (0.15 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 7 structures by 0.70 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 164 (7.44, 1.12, 21.77 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 4.22, residual support = 28.9: HN THR 61 - QG2 THR 61 2.88 +/- 0.42 99.957% * 99.0996% (0.69 4.22 28.91) = 100.000% kept HN THR 61 - QG2 THR 96 15.56 +/- 4.07 0.024% * 0.5627% (0.82 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 95 15.43 +/- 3.42 0.016% * 0.1048% (0.15 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 79 22.21 +/- 5.48 0.003% * 0.2329% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 7 chemical-shift based assignments, quality = 0.262, support = 1.32, residual support = 16.6: HE22 GLN 102 - QB ALA 103 4.93 +/- 1.27 75.513% * 29.4825% (0.22 1.44 18.51) = 89.482% kept QE PHE 34 - QB ALA 103 10.48 +/- 2.68 4.827% * 21.0926% (0.79 0.29 0.02) = 4.092% kept HN ARG+ 84 - QB ALA 103 9.11 +/- 2.82 14.868% * 4.5743% (0.30 0.16 0.02) = 2.734% kept HZ PHE 34 - QB ALA 103 11.54 +/- 3.05 2.602% * 21.4784% (0.79 0.29 0.02) = 2.246% kept QD PHE 34 - QB ALA 103 11.50 +/- 2.81 1.660% * 21.2815% (0.40 0.58 0.02) = 1.420% kept HZ2 TRP 51 - QB ALA 103 16.95 +/- 4.85 0.364% * 1.4739% (0.79 0.02 0.02) = 0.022% HN VAL 47 - QB ALA 103 16.04 +/- 3.68 0.166% * 0.6168% (0.33 0.02 0.02) = 0.004% Distance limit 4.96 A violated in 0 structures by 0.02 A, kept. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 1.84, residual support = 7.13: QE PHE 34 - QD1 LEU 43 5.27 +/- 2.10 31.316% * 39.2288% (0.96 1.89 7.15) = 47.359% kept QD PHE 34 - QD1 LEU 43 5.35 +/- 1.83 30.229% * 23.9627% (0.59 1.87 7.15) = 27.925% kept HZ PHE 34 - QD1 LEU 43 6.29 +/- 2.55 17.730% * 35.9002% (0.96 1.73 7.15) = 24.537% kept HN VAL 47 - QD1 LEU 43 7.15 +/- 1.50 19.985% * 0.2225% (0.52 0.02 0.02) = 0.171% HZ2 TRP 51 - QD1 LEU 43 13.77 +/- 1.97 0.383% * 0.4146% (0.96 0.02 0.02) = 0.006% HN ARG+ 84 - QD1 LEU 43 15.13 +/- 2.53 0.141% * 0.2059% (0.48 0.02 0.02) = 0.001% HE22 GLN 102 - QD1 LEU 43 14.11 +/- 1.81 0.216% * 0.0653% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.34 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 2 chemical-shift based assignments, quality = 0.77, support = 0.02, residual support = 0.02: T QE PHE 21 - QB ALA 103 10.41 +/- 2.70 35.290% * 90.6298% (0.77 10.00 0.02 0.02) = 84.063% kept QD TYR 83 - QB ALA 103 8.67 +/- 2.38 64.710% * 9.3702% (0.79 1.00 0.02 0.02) = 15.937% kept Distance limit 5.50 A violated in 14 structures by 2.18 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 3.21, residual support = 9.8: QE PHE 21 - QD1 LEU 43 4.20 +/- 0.83 97.561% * 99.6239% (0.97 3.21 9.80) = 99.991% kept QD TYR 83 - QD1 LEU 43 11.21 +/- 2.59 2.439% * 0.3761% (0.59 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 3 chemical-shift based assignments, quality = 0.615, support = 2.12, residual support = 9.8: HZ PHE 21 - QD1 LEU 43 4.70 +/- 1.14 69.828% * 35.5428% (0.67 1.40 9.80) = 56.297% kept QD PHE 21 - QD1 LEU 43 5.52 +/- 1.10 30.155% * 63.8914% (0.55 3.05 9.80) = 43.703% kept HD21 ASN 119 - QD1 LEU 43 23.53 +/- 3.31 0.016% * 0.5658% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 2.88, residual support = 14.2: HA THR 95 - QG2 VAL 94 3.84 +/- 0.41 89.599% * 47.1916% (0.25 2.97 15.20) = 93.372% kept HA MET 97 - QG2 VAL 94 6.51 +/- 1.33 6.389% * 37.5217% (0.33 1.77 0.35) = 5.294% kept HA ASN 89 - QG2 VAL 94 8.96 +/- 2.25 3.987% * 15.1472% (0.16 1.45 1.98) = 1.334% kept HA GLU- 107 - QG2 VAL 94 16.66 +/- 3.06 0.024% * 0.1396% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.171, support = 1.43, residual support = 5.17: HA GLU- 107 - QG2 THR 106 4.72 +/- 0.90 68.382% * 42.9605% (0.17 1.53 6.05) = 84.254% kept HA PRO 116 - QG2 THR 106 9.03 +/- 2.98 10.493% * 38.7877% (0.23 0.98 0.02) = 11.672% kept HA ASN 89 - QG2 THR 106 8.68 +/- 1.87 7.886% * 13.7045% (0.08 0.97 2.11) = 3.100% kept HA ASP- 115 - QG2 THR 106 10.05 +/- 3.20 8.978% * 3.3099% (0.18 0.11 0.02) = 0.852% kept HA LYS+ 113 - QG2 THR 106 9.27 +/- 2.20 4.068% * 1.0353% (0.31 0.02 0.02) = 0.121% HA MET 97 - QG2 THR 106 16.60 +/- 2.96 0.193% * 0.2022% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): 16 chemical-shift based assignments, quality = 0.665, support = 0.59, residual support = 0.038: HA2 GLY 30 - QG2 THR 96 9.84 +/- 3.19 19.944% * 58.7008% (0.79 0.69 0.02) = 71.876% kept HA2 GLY 30 - QG2 THR 95 9.01 +/- 2.56 21.932% * 13.1015% (0.29 0.41 0.12) = 17.642% kept HA PRO 31 - QG2 THR 96 10.51 +/- 2.52 6.290% * 12.4516% (0.87 0.13 0.02) = 4.808% kept HA ASN 89 - QG2 THR 95 11.26 +/- 2.12 9.865% * 5.6131% (0.10 0.50 0.02) = 3.400% kept HA PRO 31 - QG2 THR 95 8.74 +/- 2.43 26.193% * 0.7046% (0.32 0.02 0.02) = 1.133% kept HA2 GLY 30 - QG2 THR 61 12.68 +/- 2.54 4.187% * 1.8916% (0.87 0.02 0.02) = 0.486% HA PRO 31 - QG2 THR 61 13.51 +/- 2.65 1.897% * 2.1045% (0.97 0.02 0.02) = 0.245% HA ASN 89 - QG2 THR 96 12.58 +/- 2.31 4.653% * 0.6088% (0.28 0.02 0.02) = 0.174% HA2 GLY 30 - QG2 THR 79 16.02 +/- 2.61 1.008% * 1.2958% (0.59 0.02 0.02) = 0.080% HA PRO 31 - QG2 THR 79 16.48 +/- 2.72 0.787% * 1.4417% (0.66 0.02 0.02) = 0.070% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 1.934% * 0.4611% (0.21 0.02 0.02) = 0.055% HA ASN 89 - QG2 THR 61 19.17 +/- 3.00 0.470% * 0.6731% (0.31 0.02 0.02) = 0.019% HA MET 118 - QG2 THR 79 17.09 +/- 2.85 0.510% * 0.2229% (0.10 0.02 0.02) = 0.007% HA MET 118 - QG2 THR 96 20.95 +/- 4.14 0.140% * 0.2943% (0.14 0.02 0.02) = 0.003% HA MET 118 - QG2 THR 95 20.43 +/- 2.91 0.145% * 0.1090% (0.05 0.02 0.02) = 0.001% HA MET 118 - QG2 THR 61 25.44 +/- 4.12 0.044% * 0.3254% (0.15 0.02 0.02) = 0.001% Distance limit 5.35 A violated in 11 structures by 1.28 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 173 (4.52, 1.32, 21.79 ppm): 10 chemical-shift based assignments, quality = 0.51, support = 6.16, residual support = 60.0: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 65.481% * 87.3782% (0.51 6.22 60.59) = 98.964% kept HB THR 46 - QB ALA 103 16.14 +/- 4.51 4.368% * 10.5401% (0.64 0.60 0.02) = 0.796% kept HA LEU 17 - QB ALA 103 6.29 +/- 2.30 16.498% * 0.7334% (0.16 0.17 0.02) = 0.209% HA CYS 123 - QB ALA 103 9.66 +/- 3.86 6.193% * 0.1216% (0.22 0.02 0.02) = 0.013% HA SER 77 - QB ALA 103 13.14 +/- 3.56 2.718% * 0.1663% (0.30 0.02 0.02) = 0.008% HA VAL 73 - QB ALA 103 9.58 +/- 1.88 1.674% * 0.1577% (0.29 0.02 0.02) = 0.005% HA ASN 76 - QB ALA 103 11.51 +/- 3.23 2.242% * 0.0660% (0.12 0.02 0.02) = 0.003% HA LYS+ 78 - QB ALA 103 14.39 +/- 3.25 0.167% * 0.4073% (0.74 0.02 0.02) = 0.001% HA THR 79 - QB ALA 103 13.01 +/- 3.37 0.641% * 0.0752% (0.14 0.02 0.02) = 0.001% HA LYS+ 55 - QB ALA 103 20.23 +/- 4.94 0.018% * 0.3541% (0.64 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 52 chemical-shift based assignments, quality = 0.184, support = 4.13, residual support = 28.6: O T HB THR 61 - QG2 THR 61 2.16 +/- 0.01 90.881% * 40.1258% (0.18 10.0 10.00 4.17 28.91) = 98.509% kept HA VAL 73 - QG2 THR 95 6.83 +/- 2.35 4.169% * 7.7017% (0.27 1.0 1.00 2.62 14.62) = 0.867% kept HA LYS+ 60 - QG2 THR 61 5.23 +/- 0.51 0.597% * 23.7013% (0.83 1.0 1.00 2.61 17.03) = 0.382% HA VAL 73 - QG2 THR 96 8.03 +/- 2.44 0.539% * 15.9644% (0.94 1.0 1.00 1.56 0.88) = 0.232% HA ASN 57 - QG2 THR 61 8.76 +/- 2.01 0.071% * 1.7923% (0.74 1.0 1.00 0.22 0.02) = 0.003% HA2 GLY 26 - QG2 THR 61 10.89 +/- 3.37 0.291% * 0.1957% (0.90 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - QG2 THR 61 11.30 +/- 3.46 0.301% * 0.1393% (0.64 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 THR 95 11.48 +/- 3.78 0.441% * 0.0568% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA VAL 94 - QG2 THR 95 4.30 +/- 0.73 2.302% * 0.0091% (0.04 1.0 1.00 0.02 15.20) = 0.001% HA ASN 89 - QG2 THR 95 11.26 +/- 2.12 0.011% * 1.1426% (0.21 1.0 1.00 0.50 0.02) = 0.000% T HA ALA 37 - QG2 THR 96 14.55 +/- 3.98 0.006% * 1.7097% (0.78 1.0 10.00 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 79 18.93 +/- 5.88 0.009% * 1.0053% (0.46 1.0 10.00 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 12.86 +/- 3.98 0.017% * 0.4919% (0.23 1.0 10.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 10.00 +/- 2.46 0.073% * 0.1148% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 96 6.99 +/- 0.94 0.187% * 0.0316% (0.14 1.0 1.00 0.02 8.98) = 0.000% T HB THR 61 - QG2 THR 96 16.16 +/- 4.38 0.006% * 0.4051% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 79 11.06 +/- 2.27 0.015% * 0.1204% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 96 13.01 +/- 3.53 0.008% * 0.1975% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 96 12.58 +/- 2.31 0.009% * 0.1594% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 96 15.36 +/- 4.20 0.004% * 0.1836% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 96 15.39 +/- 3.11 0.004% * 0.1975% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 96 14.83 +/- 3.60 0.013% * 0.0510% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 18.22 +/- 2.65 0.000% * 1.6936% (0.78 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 21.91 +/- 5.93 0.004% * 0.1079% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 79 18.38 +/- 4.88 0.003% * 0.1161% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 24.85 +/- 6.16 0.003% * 0.0964% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 96 15.85 +/- 3.06 0.002% * 0.1406% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 96 18.97 +/- 4.36 0.002% * 0.1639% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 0.002% * 0.0937% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HB THR 61 - QG2 THR 79 22.86 +/- 5.71 0.001% * 0.2382% (0.11 1.0 10.00 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 15.86 +/- 2.48 0.001% * 0.1957% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 61 17.51 +/- 2.88 0.001% * 0.2028% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 15.19 +/- 3.53 0.002% * 0.0528% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 79 16.25 +/- 3.06 0.001% * 0.1079% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 13.75 +/- 2.80 0.007% * 0.0147% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 79 13.72 +/- 2.52 0.004% * 0.0186% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 15.34 +/- 2.46 0.001% * 0.0568% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 16.03 +/- 3.68 0.006% * 0.0117% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 96 17.69 +/- 3.06 0.001% * 0.1159% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 61 19.17 +/- 3.00 0.000% * 0.1579% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 96 20.72 +/- 3.24 0.000% * 0.1836% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 20.53 +/- 4.03 0.000% * 0.1161% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 14.49 +/- 1.78 0.001% * 0.0300% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 95 15.79 +/- 2.38 0.001% * 0.0405% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 79 20.81 +/- 4.23 0.000% * 0.0827% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 61 17.69 +/- 3.28 0.001% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 17.73 +/- 2.93 0.001% * 0.0333% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 19.06 +/- 3.26 0.000% * 0.0472% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 95 20.11 +/- 2.98 0.000% * 0.0528% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 20.81 +/- 3.90 0.000% * 0.0506% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 61 25.20 +/- 3.98 0.000% * 0.1818% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 23.40 +/- 4.47 0.000% * 0.0681% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 184 (4.31, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.0788, support = 1.88, residual support = 18.1: O T HA THR 106 - QG2 THR 106 2.47 +/- 0.31 98.358% * 79.8511% (0.08 10.0 10.00 1.88 18.14) = 99.954% kept HA ASN 89 - QG2 THR 106 8.68 +/- 1.87 0.216% * 14.6750% (0.30 1.0 1.00 0.97 2.11) = 0.040% HA PRO 104 - QG2 THR 106 6.24 +/- 1.23 0.963% * 0.2872% (0.28 1.0 1.00 0.02 0.80) = 0.004% HA PRO 112 - QG2 THR 106 8.46 +/- 2.57 0.296% * 0.3393% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA LEU 90 - QG2 THR 106 9.98 +/- 2.55 0.145% * 0.1223% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA ILE 29 - QG2 THR 106 16.17 +/- 3.51 0.003% * 3.5549% (0.35 1.0 10.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 106 13.75 +/- 2.68 0.014% * 0.3088% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 94 - QG2 THR 106 14.94 +/- 2.65 0.005% * 0.7985% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 106 22.84 +/- 4.12 0.000% * 0.0628% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.322, support = 0.817, residual support = 1.67: HA ASN 89 - QG2 THR 106 8.68 +/- 1.87 26.012% * 74.1944% (0.37 1.00 0.97 2.11) = 74.667% kept HA MET 126 - QG2 THR 106 10.71 +/- 3.89 32.813% * 15.9243% (0.19 1.00 0.41 0.45) = 20.215% kept HB2 SER 88 - QG2 THR 106 8.66 +/- 3.84 34.920% * 3.5832% (0.09 1.00 0.20 0.14) = 4.841% kept T HA LYS+ 44 - QG2 THR 106 19.67 +/- 3.53 1.050% * 5.6763% (0.14 10.00 0.02 0.02) = 0.231% HA VAL 73 - QG2 THR 106 13.75 +/- 2.68 5.050% * 0.2272% (0.06 1.00 0.02 0.02) = 0.044% HA GLU- 64 - QG2 THR 106 23.89 +/- 3.29 0.154% * 0.3946% (0.10 1.00 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 12 structures by 1.92 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 5.74, residual support = 55.1: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 78.074% * 43.2019% (0.88 1.00 6.22 60.59) = 90.787% kept T HA THR 46 - QB ALA 103 16.88 +/- 4.67 4.614% * 41.5737% (0.88 10.00 0.60 0.02) = 5.163% kept HA VAL 105 - QB ALA 103 5.86 +/- 0.59 11.925% * 11.1104% (0.82 1.00 1.72 3.11) = 3.566% kept HB THR 106 - QB ALA 103 8.09 +/- 1.70 4.773% * 3.7542% (0.79 1.00 0.60 0.02) = 0.482% HA ALA 70 - QB ALA 103 14.52 +/- 2.68 0.141% * 0.0849% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 103 15.85 +/- 3.26 0.096% * 0.0872% (0.55 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QB ALA 103 14.06 +/- 3.15 0.284% * 0.0277% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 103 17.29 +/- 4.98 0.080% * 0.0477% (0.30 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 103 20.01 +/- 4.66 0.014% * 0.1121% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 11 chemical-shift based assignments, quality = 0.629, support = 1.67, residual support = 8.46: T HB THR 96 - QG2 VAL 94 5.58 +/- 1.47 26.101% * 73.4131% (0.65 10.00 1.45 8.98) = 74.987% kept HA LEU 74 - QG2 VAL 94 5.67 +/- 2.40 31.755% * 11.7815% (0.66 1.00 2.30 6.08) = 14.641% kept HA THR 96 - QG2 VAL 94 4.88 +/- 0.84 32.198% * 7.2310% (0.37 1.00 2.49 8.98) = 9.111% kept HA ASN 89 - QG2 VAL 94 8.96 +/- 2.25 4.490% * 7.1035% (0.63 1.00 1.45 1.98) = 1.248% kept HB3 SER 77 - QG2 VAL 94 10.04 +/- 3.22 1.407% * 0.0691% (0.45 1.00 0.02 0.02) = 0.004% HA1 GLY 114 - QG2 VAL 94 14.37 +/- 4.02 2.239% * 0.0421% (0.27 1.00 0.02 0.02) = 0.004% HA LYS+ 44 - QG2 VAL 94 12.25 +/- 2.61 0.702% * 0.0922% (0.59 1.00 0.02 0.02) = 0.003% HB2 SER 77 - QG2 VAL 94 10.44 +/- 3.28 0.970% * 0.0499% (0.32 1.00 0.02 0.02) = 0.002% HB3 CYS 121 - QG2 VAL 94 17.19 +/- 3.56 0.035% * 0.1004% (0.65 1.00 0.02 0.02) = 0.000% HA ILE 48 - QG2 VAL 94 14.77 +/- 2.08 0.086% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 94 18.20 +/- 3.20 0.017% * 0.0946% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 3.37, residual support = 50.3: T HA LEU 43 - QD1 LEU 43 3.41 +/- 0.73 79.701% * 94.1321% (0.94 10.00 3.37 50.54) = 99.448% kept HA LYS+ 44 - QD1 LEU 43 5.25 +/- 1.04 19.194% * 2.0245% (0.14 1.00 2.80 8.39) = 0.515% kept HA ILE 48 - QD1 LEU 43 9.32 +/- 1.66 0.758% * 3.6762% (0.92 1.00 0.80 0.02) = 0.037% HA ASN 89 - QD1 LEU 43 12.84 +/- 2.42 0.133% * 0.0746% (0.74 1.00 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 43 13.83 +/- 2.82 0.087% * 0.0708% (0.71 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QD1 LEU 43 12.21 +/- 2.39 0.127% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 4.31, residual support = 50.5: O T HB3 LEU 43 - QD1 LEU 43 2.51 +/- 0.43 51.177% * 72.4008% (0.99 10.0 10.00 4.29 50.54) = 73.687% kept O T HB2 LEU 43 - QD1 LEU 43 2.55 +/- 0.41 48.584% * 27.2333% (0.37 10.0 10.00 4.38 50.54) = 26.313% kept HB3 GLU- 75 - QD1 LEU 43 11.60 +/- 3.11 0.048% * 0.0698% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - QD1 LEU 43 7.96 +/- 1.77 0.119% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QD1 LEU 43 9.61 +/- 2.24 0.029% * 0.0527% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QD1 LEU 43 10.22 +/- 2.40 0.028% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 43 14.47 +/- 3.17 0.004% * 0.0726% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QD1 LEU 43 17.76 +/- 3.32 0.002% * 0.0498% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 43 12.33 +/- 2.40 0.006% * 0.0145% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 19.45 +/- 5.04 0.001% * 0.0298% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 17.21 +/- 2.45 0.001% * 0.0181% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 17.79 +/- 2.47 0.000% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.62, -0.11, 21.89 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 4.21, residual support = 7.9: HB2 LEU 67 - QD1 LEU 43 6.53 +/- 1.80 36.129% * 92.5867% (0.78 4.33 8.15) = 96.921% kept HD3 LYS+ 32 - QD1 LEU 43 7.23 +/- 1.94 20.377% * 3.3474% (0.59 0.21 0.02) = 1.976% kept HB3 LYS+ 32 - QD1 LEU 43 6.46 +/- 1.81 36.208% * 0.9665% (0.17 0.21 0.02) = 1.014% kept HG12 ILE 101 - QD1 LEU 43 13.58 +/- 3.52 3.205% * 0.4272% (0.78 0.02 0.02) = 0.040% HB3 LEU 17 - QD1 LEU 43 12.83 +/- 3.03 1.719% * 0.3874% (0.70 0.02 0.02) = 0.019% HB ILE 100 - QD1 LEU 43 12.36 +/- 2.30 1.102% * 0.4272% (0.78 0.02 0.02) = 0.014% HG LEU 23 - QD1 LEU 43 11.67 +/- 1.73 0.658% * 0.3874% (0.70 0.02 0.02) = 0.007% HG3 LYS+ 78 - QD1 LEU 43 15.83 +/- 4.12 0.402% * 0.5288% (0.96 0.02 0.02) = 0.006% HG2 LYS+ 110 - QD1 LEU 43 17.66 +/- 2.62 0.109% * 0.4785% (0.87 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD1 LEU 43 17.74 +/- 2.36 0.089% * 0.4628% (0.84 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.752, support = 1.39, residual support = 5.48: T QG2 THR 38 - QD1 LEU 43 4.77 +/- 1.98 38.181% * 62.1632% (0.75 10.00 0.94 3.74) = 73.432% kept QB ALA 42 - QD1 LEU 43 4.16 +/- 1.02 38.597% * 15.9555% (0.67 1.00 2.70 11.03) = 19.053% kept HD3 LYS+ 44 - QD1 LEU 43 6.53 +/- 1.55 11.534% * 20.9858% (0.98 1.00 2.44 8.39) = 7.488% kept HG LEU 74 - QD1 LEU 43 9.46 +/- 3.32 8.165% * 0.0649% (0.37 1.00 0.02 0.02) = 0.016% QB ALA 37 - QD1 LEU 43 7.72 +/- 1.38 1.324% * 0.1316% (0.75 1.00 0.02 0.02) = 0.005% HB3 LYS+ 60 - QD1 LEU 43 10.96 +/- 3.20 0.686% * 0.1045% (0.60 1.00 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD1 LEU 43 9.66 +/- 1.62 1.228% * 0.0383% (0.22 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - QD1 LEU 43 15.64 +/- 3.32 0.098% * 0.1494% (0.85 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 43 14.69 +/- 3.97 0.133% * 0.0906% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 43 14.86 +/- 2.15 0.050% * 0.1439% (0.82 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - QD1 LEU 43 21.00 +/- 3.43 0.004% * 0.1722% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.84) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.35) kept Peak 256 (1.16, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.201, support = 6.49, residual support = 34.4: T HB ILE 68 - QD1 LEU 43 3.92 +/- 1.52 60.119% * 87.4746% (0.19 10.00 6.63 35.19) = 97.803% kept HB3 LYS+ 66 - QD1 LEU 43 6.93 +/- 2.64 10.794% * 7.8027% (0.67 1.00 0.51 0.02) = 1.566% kept QB ALA 33 - QD1 LEU 43 7.00 +/- 1.96 8.989% * 3.0860% (0.15 1.00 0.90 0.02) = 0.516% kept HB2 LEU 74 - QD1 LEU 43 9.89 +/- 3.59 8.687% * 0.3210% (0.71 1.00 0.02 0.02) = 0.052% HG LEU 74 - QD1 LEU 43 9.46 +/- 3.32 6.343% * 0.4363% (0.97 1.00 0.02 0.02) = 0.051% HG3 LYS+ 32 - QD1 LEU 43 7.01 +/- 1.98 4.362% * 0.0682% (0.15 1.00 0.02 0.02) = 0.006% HG3 PRO 59 - QD1 LEU 43 11.28 +/- 2.69 0.517% * 0.4420% (0.98 1.00 0.02 0.02) = 0.004% QG2 THR 106 - QD1 LEU 43 15.32 +/- 2.90 0.189% * 0.3692% (0.82 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.301, support = 0.02, residual support = 0.02: T HG LEU 74 - QG2 THR 106 12.61 +/- 2.70 21.523% * 76.4869% (0.29 10.00 0.02 0.02) = 71.929% kept QG1 VAL 99 - QG2 THR 106 10.71 +/- 2.62 43.288% * 8.8708% (0.34 1.00 0.02 0.02) = 16.778% kept HG2 LYS+ 20 - QG2 THR 106 12.55 +/- 2.81 20.224% * 7.4757% (0.29 1.00 0.02 0.02) = 6.606% kept HG13 ILE 100 - QG2 THR 106 12.84 +/- 2.81 14.965% * 7.1666% (0.28 1.00 0.02 0.02) = 4.686% kept Distance limit 3.63 A violated in 20 structures by 5.17 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.633, support = 2.37, residual support = 28.8: HG13 ILE 68 - QD1 LEU 43 4.46 +/- 1.77 47.500% * 44.6670% (0.65 2.43 35.19) = 77.623% kept QD1 LEU 67 - QD1 LEU 43 6.09 +/- 1.73 11.748% * 42.3439% (0.59 2.54 8.15) = 18.200% kept QG1 VAL 47 - QD1 LEU 43 6.59 +/- 1.73 10.183% * 10.4923% (0.53 0.71 0.02) = 3.909% kept QG2 VAL 99 - QD1 LEU 43 9.82 +/- 2.80 5.222% * 0.4241% (0.75 0.02 0.02) = 0.081% QG2 VAL 73 - QD1 LEU 43 8.53 +/- 1.74 4.196% * 0.4346% (0.77 0.02 0.02) = 0.067% HG LEU 74 - QD1 LEU 43 9.46 +/- 3.32 5.311% * 0.2767% (0.49 0.02 0.02) = 0.054% QD1 LEU 17 - QD1 LEU 43 10.99 +/- 3.02 3.908% * 0.2060% (0.36 0.02 0.02) = 0.029% HG12 ILE 29 - QD1 LEU 43 7.88 +/- 2.18 5.788% * 0.0805% (0.14 0.02 0.02) = 0.017% QG2 VAL 62 - QD1 LEU 43 9.68 +/- 3.08 5.461% * 0.0709% (0.13 0.02 0.02) = 0.014% QG2 VAL 87 - QD1 LEU 43 14.39 +/- 3.05 0.311% * 0.3511% (0.62 0.02 0.02) = 0.004% QG1 VAL 80 - QD1 LEU 43 13.54 +/- 3.29 0.196% * 0.1146% (0.20 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 LEU 43 13.53 +/- 2.25 0.046% * 0.2787% (0.49 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 43 16.77 +/- 3.99 0.101% * 0.0709% (0.13 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 LEU 43 14.38 +/- 2.41 0.029% * 0.1889% (0.33 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.05 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 0.973, residual support = 4.37: HG LEU 67 - QD1 LEU 43 7.11 +/- 1.52 4.553% * 78.3702% (0.96 1.57 8.15) = 53.463% kept QD1 ILE 19 - QD1 LEU 43 5.84 +/- 2.30 19.151% * 14.3133% (0.86 0.32 0.02) = 41.067% kept QG2 ILE 48 - QD1 LEU 43 6.90 +/- 1.84 5.648% * 3.5326% (0.56 0.12 0.02) = 2.989% kept QG2 VAL 40 - QD1 LEU 43 3.77 +/- 1.34 63.380% * 0.1815% (0.17 0.02 0.02) = 1.724% kept HG12 ILE 19 - QD1 LEU 43 7.89 +/- 2.80 3.134% * 0.7920% (0.76 0.02 0.02) = 0.372% QG2 VAL 94 - QD1 LEU 43 7.94 +/- 2.25 1.926% * 0.8299% (0.80 0.02 0.02) = 0.239% QG1 VAL 62 - QD1 LEU 43 10.22 +/- 2.51 1.607% * 0.2882% (0.28 0.02 0.02) = 0.069% HG2 PRO 59 - QD1 LEU 43 11.52 +/- 2.84 0.295% * 0.9804% (0.94 0.02 0.02) = 0.043% QG2 ILE 101 - QD1 LEU 43 11.63 +/- 3.08 0.308% * 0.7119% (0.68 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.48, -0.11, 21.89 ppm): 1 chemical-shift based assignment, quality = 0.754, support = 3.57, residual support = 50.5: O QD2 LEU 43 - QD1 LEU 43 1.99 +/- 0.06 100.000% *100.0000% (0.75 10.0 3.57 50.54) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 15 chemical-shift based assignments, quality = 0.136, support = 3.94, residual support = 15.8: HN THR 96 - QG2 THR 96 2.56 +/- 0.77 61.597% * 18.1827% (0.08 3.58 11.75) = 52.673% kept HN THR 96 - QG2 THR 95 3.51 +/- 0.72 13.785% * 62.7024% (0.21 4.81 23.02) = 40.649% kept HN MET 97 - QG2 THR 96 3.74 +/- 0.82 21.052% * 5.0692% (0.06 1.49 4.57) = 5.019% kept HN MET 97 - QG2 THR 95 5.10 +/- 1.35 2.837% * 12.3936% (0.14 1.42 1.45) = 1.654% kept HN PHE 21 - QG2 THR 95 9.75 +/- 2.73 0.251% * 0.2421% (0.20 0.02 0.02) = 0.003% HN ARG+ 22 - QG2 THR 61 12.03 +/- 3.17 0.102% * 0.1947% (0.16 0.02 0.02) = 0.001% HN ARG+ 22 - QG2 THR 95 11.55 +/- 3.28 0.065% * 0.2676% (0.22 0.02 0.02) = 0.001% HN LEU 17 - QG2 THR 95 10.73 +/- 2.53 0.052% * 0.1210% (0.10 0.02 0.02) = 0.000% HN MET 97 - QG2 THR 61 15.22 +/- 4.40 0.042% * 0.1271% (0.10 0.02 0.02) = 0.000% HN PHE 21 - QG2 THR 96 10.42 +/- 3.19 0.055% * 0.0943% (0.08 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 THR 96 11.75 +/- 3.80 0.041% * 0.1042% (0.09 0.02 0.02) = 0.000% HN LEU 17 - QG2 THR 96 11.94 +/- 3.15 0.090% * 0.0472% (0.04 0.02 0.02) = 0.000% HN PHE 21 - QG2 THR 61 12.20 +/- 2.99 0.023% * 0.1762% (0.14 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 16.48 +/- 3.62 0.008% * 0.1896% (0.16 0.02 0.02) = 0.000% HN LEU 17 - QG2 THR 61 18.59 +/- 3.57 0.001% * 0.0881% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.28, support = 2.86, residual support = 15.0: HN THR 95 - QG1 VAL 94 3.87 +/- 0.50 90.185% * 81.7036% (0.28 2.89 15.20) = 98.616% kept HN SER 69 - QG1 VAL 94 8.57 +/- 2.62 6.717% * 14.8286% (0.45 0.33 0.02) = 1.333% kept HN LYS+ 32 - QG1 VAL 94 8.91 +/- 2.73 3.052% * 1.2315% (0.61 0.02 0.02) = 0.050% HN LYS+ 60 - QG1 VAL 94 17.18 +/- 3.35 0.037% * 0.7620% (0.38 0.02 0.02) = 0.000% HN ASN 57 - QG1 VAL 94 20.39 +/- 2.94 0.009% * 1.4743% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 4 chemical-shift based assignments, quality = 0.523, support = 2.73, residual support = 13.8: HN THR 39 - QG2 THR 38 3.49 +/- 0.71 96.794% * 97.7984% (0.52 2.73 13.83) = 99.976% kept HN VAL 80 - QG2 THR 38 17.29 +/- 5.09 1.351% * 0.6738% (0.49 0.02 0.02) = 0.010% HN LYS+ 20 - QG2 THR 38 11.41 +/- 2.26 0.743% * 1.0209% (0.75 0.02 0.02) = 0.008% HN VAL 73 - QG2 THR 38 11.75 +/- 2.67 1.113% * 0.5070% (0.37 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 10 chemical-shift based assignments, quality = 0.0833, support = 5.82, residual support = 29.2: O HN LEU 74 - HA VAL 73 2.25 +/- 0.06 97.537% * 98.6363% (0.08 10.0 5.82 29.18) = 99.997% kept HN GLU- 18 - HA VAL 73 7.34 +/- 2.13 1.249% * 0.0986% (0.08 1.0 0.02 0.63) = 0.001% HN GLY 92 - HA VAL 73 6.54 +/- 2.09 0.611% * 0.1681% (0.14 1.0 0.02 0.19) = 0.001% HN LYS+ 113 - HB2 SER 88 10.23 +/- 3.18 0.258% * 0.1757% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 SER 88 12.25 +/- 3.71 0.229% * 0.1886% (0.16 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB2 SER 88 9.51 +/- 1.43 0.041% * 0.1836% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HB2 SER 88 8.50 +/- 1.60 0.059% * 0.1077% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 73 14.34 +/- 3.27 0.007% * 0.1608% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 73 17.22 +/- 3.85 0.005% * 0.1727% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB2 SER 88 12.40 +/- 1.93 0.005% * 0.1077% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 10 chemical-shift based assignments, quality = 0.348, support = 7.22, residual support = 57.1: HN VAL 94 - HA VAL 73 4.45 +/- 2.97 88.522% * 96.4300% (0.35 7.23 57.18) = 99.941% kept HN LYS+ 81 - HA VAL 73 12.55 +/- 2.56 4.603% * 0.5374% (0.70 0.02 0.02) = 0.029% HN LEU 67 - HA VAL 73 13.29 +/- 2.41 2.921% * 0.5374% (0.70 0.02 0.02) = 0.018% HN VAL 105 - HA VAL 73 12.77 +/- 3.20 1.977% * 0.2458% (0.32 0.02 0.02) = 0.006% HN SER 49 - HA VAL 73 18.36 +/- 1.96 0.278% * 0.5291% (0.69 0.02 0.02) = 0.002% HN THR 106 - HA VAL 73 15.18 +/- 3.32 0.537% * 0.2668% (0.35 0.02 0.02) = 0.002% HN GLU- 45 - HA VAL 73 15.56 +/- 2.48 0.636% * 0.1367% (0.18 0.02 0.02) = 0.001% HN ASP- 115 - HA VAL 73 15.92 +/- 2.92 0.370% * 0.2254% (0.29 0.02 0.02) = 0.001% HN MET 118 - HA VAL 73 18.74 +/- 3.12 0.118% * 0.5434% (0.71 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 73 22.33 +/- 3.36 0.038% * 0.5482% (0.72 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 3 structures by 0.93 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 3.72, residual support = 18.9: HN VAL 94 - QG1 VAL 94 2.50 +/- 0.49 99.293% * 97.3131% (0.99 3.72 18.89) = 99.997% kept HN VAL 105 - QG1 VAL 94 10.65 +/- 3.12 0.447% * 0.5226% (0.99 0.02 0.02) = 0.002% HN GLU- 45 - QG1 VAL 94 14.01 +/- 2.97 0.049% * 0.4697% (0.89 0.02 0.02) = 0.000% HN ALA 33 - QG1 VAL 94 9.74 +/- 2.55 0.124% * 0.1456% (0.28 0.02 0.02) = 0.000% HN LEU 67 - QG1 VAL 94 12.12 +/- 2.79 0.038% * 0.1966% (0.37 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 94 12.32 +/- 2.37 0.024% * 0.1966% (0.37 0.02 0.02) = 0.000% HN LYS+ 117 - QG1 VAL 94 14.98 +/- 3.03 0.008% * 0.2549% (0.48 0.02 0.02) = 0.000% HN SER 49 - QG1 VAL 94 16.37 +/- 2.65 0.004% * 0.3388% (0.64 0.02 0.02) = 0.000% HN MET 118 - QG1 VAL 94 16.05 +/- 3.05 0.005% * 0.2153% (0.41 0.02 0.02) = 0.000% HN ASN 119 - QG1 VAL 94 17.36 +/- 3.52 0.007% * 0.0917% (0.17 0.02 0.02) = 0.000% HN GLY 58 - QG1 VAL 94 19.09 +/- 3.10 0.002% * 0.2549% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 3 chemical-shift based assignments, quality = 0.419, support = 0.02, residual support = 0.02: HN LYS+ 110 - QG1 VAL 94 14.69 +/- 3.57 48.686% * 36.3315% (0.44 0.02 0.02) = 52.045% kept HN CYS 121 - QG1 VAL 94 16.40 +/- 3.28 25.239% * 36.3315% (0.44 0.02 0.02) = 26.980% kept HN VAL 122 - QG1 VAL 94 16.23 +/- 3.42 26.076% * 27.3370% (0.33 0.02 0.02) = 20.974% kept Distance limit 5.50 A violated in 20 structures by 7.13 A, eliminated. Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 6 chemical-shift based assignments, quality = 0.559, support = 1.38, residual support = 4.55: QD PHE 34 - QG2 THR 38 4.80 +/- 1.44 71.010% * 22.9926% (0.49 1.30 4.55) = 62.277% kept QE PHE 34 - QG2 THR 38 5.91 +/- 1.72 21.450% * 35.7454% (0.67 1.47 4.55) = 29.246% kept HZ PHE 34 - QG2 THR 38 7.57 +/- 1.88 5.518% * 40.1628% (0.67 1.65 4.55) = 8.453% kept HN VAL 47 - QG2 THR 38 11.28 +/- 2.12 1.508% * 0.3155% (0.44 0.02 0.02) = 0.018% HN ARG+ 84 - QG2 THR 38 16.57 +/- 3.36 0.404% * 0.2959% (0.41 0.02 0.02) = 0.005% HZ2 TRP 51 - QG2 THR 38 17.87 +/- 2.61 0.111% * 0.4878% (0.67 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 6 chemical-shift based assignments, quality = 0.087, support = 0.02, residual support = 0.02: HA ILE 68 - HA VAL 73 9.80 +/- 2.42 57.714% * 22.4166% (0.10 0.02 0.02) = 70.935% kept HA PHE 34 - HA VAL 73 12.45 +/- 2.57 26.772% * 10.0055% (0.04 0.02 0.02) = 14.687% kept HA ILE 68 - HB2 SER 88 18.12 +/- 4.90 7.722% * 22.4365% (0.10 0.02 0.02) = 9.499% kept HA PHE 34 - HB2 SER 88 17.84 +/- 3.59 5.932% * 10.0144% (0.04 0.02 0.02) = 3.257% kept HA ILE 68 - HA LYS+ 110 21.66 +/- 1.89 0.700% * 24.2868% (0.10 0.02 0.02) = 0.932% kept HA PHE 34 - HA LYS+ 110 21.45 +/- 3.54 1.160% * 10.8403% (0.05 0.02 0.02) = 0.689% kept Distance limit 5.50 A violated in 19 structures by 3.18 A, eliminated. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 5 chemical-shift based assignments, quality = 0.241, support = 0.835, residual support = 1.94: HA ASN 89 - QG1 VAL 94 7.66 +/- 2.54 79.846% * 78.2803% (0.23 0.85 1.98) = 98.013% kept HA LYS+ 113 - QG1 VAL 94 11.97 +/- 3.72 10.886% * 7.3051% (0.93 0.02 0.02) = 1.247% kept HA PRO 116 - QG1 VAL 94 14.23 +/- 3.43 3.249% * 6.7435% (0.86 0.02 0.02) = 0.344% HA ASP- 115 - QG1 VAL 94 14.82 +/- 3.80 3.546% * 5.8495% (0.75 0.02 0.02) = 0.325% HA GLU- 107 - QG1 VAL 94 15.56 +/- 3.57 2.472% * 1.8216% (0.23 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 12 structures by 2.24 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 15 chemical-shift based assignments, quality = 0.686, support = 6.18, residual support = 55.4: HA VAL 73 - QG1 VAL 94 3.94 +/- 2.31 74.198% * 74.5698% (0.68 6.36 57.18) = 96.897% kept HA LEU 90 - QG1 VAL 94 7.42 +/- 2.43 10.438% * 8.0417% (0.80 0.59 0.02) = 1.470% kept HA ASN 89 - QG1 VAL 94 7.66 +/- 2.54 5.986% * 12.7613% (0.87 0.85 1.98) = 1.338% kept HA ALA 91 - QG1 VAL 94 6.52 +/- 1.85 6.993% * 2.3462% (0.92 0.15 1.99) = 0.287% HA GLU- 75 - QG1 VAL 94 8.35 +/- 2.36 0.757% * 0.1660% (0.48 0.02 0.13) = 0.002% HA SER 85 - QG1 VAL 94 9.46 +/- 2.77 0.313% * 0.3058% (0.89 0.02 0.02) = 0.002% HA PRO 104 - QG1 VAL 94 10.25 +/- 3.31 0.744% * 0.1163% (0.34 0.02 0.02) = 0.002% HA ARG+ 84 - QG1 VAL 94 10.16 +/- 2.83 0.252% * 0.2731% (0.80 0.02 0.02) = 0.001% HA VAL 65 - QG1 VAL 94 15.86 +/- 2.49 0.054% * 0.2849% (0.83 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 94 13.44 +/- 3.13 0.040% * 0.3148% (0.92 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 94 11.67 +/- 2.54 0.139% * 0.0462% (0.13 0.02 0.02) = 0.000% HA2 GLY 114 - QG1 VAL 94 13.03 +/- 3.92 0.071% * 0.0675% (0.20 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 94 17.37 +/- 3.20 0.011% * 0.3058% (0.89 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 94 21.16 +/- 2.99 0.002% * 0.3058% (0.89 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 20.96 +/- 3.58 0.003% * 0.0948% (0.28 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.602, support = 2.9, residual support = 21.4: O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 97.286% * 98.6546% (0.60 10.0 10.00 2.90 21.44) = 99.999% kept HB THR 39 - QG2 THR 38 5.10 +/- 1.11 2.472% * 0.0154% (0.09 1.0 1.00 0.02 13.83) = 0.000% T HA LYS+ 44 - QG2 THR 38 9.56 +/- 1.64 0.024% * 1.0754% (0.66 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 38 14.18 +/- 4.88 0.215% * 0.0767% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 38 14.95 +/- 2.60 0.002% * 0.1135% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 16.33 +/- 2.64 0.001% * 0.0644% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 28 chemical-shift based assignments, quality = 0.184, support = 2.54, residual support = 18.9: O HB THR 95 - QG2 THR 95 2.17 +/- 0.01 94.440% * 95.0100% (0.18 10.0 2.54 18.95) = 99.994% kept HB3 SER 77 - QG2 THR 95 11.96 +/- 3.94 3.531% * 0.1286% (0.25 1.0 0.02 0.02) = 0.005% HA ASN 89 - QG2 THR 95 11.26 +/- 2.12 0.013% * 3.4161% (0.27 1.0 0.50 0.02) = 0.001% HB THR 95 - QG2 THR 96 5.37 +/- 1.01 1.180% * 0.0268% (0.05 1.0 0.02 23.02) = 0.000% HB THR 38 - QG2 THR 95 10.87 +/- 3.94 0.436% * 0.0519% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 79 7.31 +/- 0.77 0.078% * 0.0548% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 61 9.10 +/- 1.66 0.046% * 0.0822% (0.16 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 95 12.10 +/- 3.42 0.025% * 0.1380% (0.27 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 95 8.87 +/- 1.19 0.034% * 0.0950% (0.18 1.0 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 96 11.95 +/- 4.63 0.089% * 0.0363% (0.07 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 13.01 +/- 3.76 0.046% * 0.0389% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 95 11.66 +/- 2.80 0.011% * 0.1375% (0.27 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 61 13.20 +/- 2.86 0.009% * 0.0825% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 96 12.58 +/- 2.31 0.010% * 0.0387% (0.07 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 10.82 +/- 1.44 0.010% * 0.0268% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 96 12.48 +/- 2.25 0.007% * 0.0388% (0.08 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 96 12.52 +/- 3.70 0.014% * 0.0146% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 0.003% * 0.0585% (0.11 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 79 15.75 +/- 3.41 0.004% * 0.0405% (0.08 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 17.87 +/- 5.25 0.005% * 0.0221% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 79 13.09 +/- 2.12 0.003% * 0.0405% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 61 19.19 +/- 5.44 0.001% * 0.0768% (0.15 1.0 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 16.80 +/- 3.44 0.002% * 0.0568% (0.11 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 19.21 +/- 4.09 0.001% * 0.0588% (0.11 1.0 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 61 16.57 +/- 2.64 0.001% * 0.0310% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 79 19.56 +/- 3.96 0.000% * 0.0586% (0.11 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 61 19.17 +/- 3.00 0.000% * 0.0820% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 20.06 +/- 3.37 0.000% * 0.0568% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 21 chemical-shift based assignments, quality = 0.046, support = 1.23, residual support = 2.22: HA1 GLY 58 - QG2 THR 61 6.83 +/- 2.27 38.619% * 58.4343% (0.05 1.32 2.43) = 91.466% kept HG3 GLU- 75 - QG2 THR 96 11.18 +/- 3.30 9.049% * 11.2132% (0.03 0.40 0.02) = 4.113% kept HG2 GLU- 56 - QG2 THR 61 9.48 +/- 2.21 6.451% * 9.0006% (0.09 0.10 0.02) = 2.354% kept HG3 GLU- 18 - QG2 THR 96 10.30 +/- 3.60 12.379% * 1.7122% (0.01 0.24 0.02) = 0.859% kept HG3 GLU- 75 - QG2 THR 95 10.73 +/- 2.91 6.918% * 1.8394% (0.10 0.02 0.02) = 0.516% kept HB3 PRO 52 - QG2 THR 61 11.01 +/- 2.68 9.095% * 0.6583% (0.03 0.02 0.02) = 0.243% HG3 GLU- 18 - QG2 THR 95 9.54 +/- 3.15 12.330% * 0.4732% (0.02 0.02 1.41) = 0.236% HB VAL 80 - QG2 THR 95 14.92 +/- 2.44 0.359% * 3.4884% (0.18 0.02 0.02) = 0.051% HA1 GLY 58 - QG2 THR 96 16.10 +/- 4.33 2.110% * 0.4391% (0.02 0.02 0.02) = 0.038% HG2 GLU- 56 - QG2 THR 96 18.37 +/- 5.10 0.956% * 0.8816% (0.05 0.02 0.02) = 0.034% HG2 GLU- 56 - QG2 THR 95 18.50 +/- 4.58 0.260% * 2.9203% (0.15 0.02 0.02) = 0.031% HB VAL 80 - QG2 THR 96 15.17 +/- 3.22 0.525% * 1.0531% (0.05 0.02 0.02) = 0.022% HA1 GLY 58 - QG2 THR 95 16.12 +/- 3.28 0.270% * 1.4546% (0.08 0.02 0.02) = 0.016% HG3 GLU- 75 - QG2 THR 61 19.15 +/- 4.86 0.158% * 1.1221% (0.06 0.02 0.02) = 0.007% HB VAL 80 - QG2 THR 61 21.65 +/- 5.13 0.065% * 2.1280% (0.11 0.02 0.02) = 0.006% HB3 PRO 52 - QG2 THR 95 20.69 +/- 3.01 0.078% * 1.0791% (0.06 0.02 0.02) = 0.003% HG3 MET 118 - QG2 THR 95 19.94 +/- 3.26 0.072% * 0.7784% (0.04 0.02 0.02) = 0.002% HG3 GLU- 18 - QG2 THR 61 18.39 +/- 3.58 0.129% * 0.2886% (0.01 0.02 0.02) = 0.002% HB3 PRO 52 - QG2 THR 96 20.60 +/- 3.91 0.091% * 0.3257% (0.02 0.02 0.02) = 0.001% HG3 MET 118 - QG2 THR 96 20.40 +/- 4.17 0.063% * 0.2350% (0.01 0.02 0.02) = 0.001% HG3 MET 118 - QG2 THR 61 24.61 +/- 4.05 0.022% * 0.4748% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.80 A, kept. Not enough quality. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 13 chemical-shift based assignments, quality = 0.225, support = 2.45, residual support = 5.91: T HB3 GLU- 75 - HA VAL 73 5.93 +/- 0.74 55.906% * 53.4219% (0.20 10.00 2.59 6.39) = 92.196% kept T HB3 PRO 104 - HA VAL 73 11.52 +/- 3.84 3.578% * 32.0487% (0.67 10.00 0.35 0.35) = 3.539% kept HG2 GLN 102 - HA VAL 73 10.65 +/- 3.11 11.228% * 8.9013% (0.50 1.00 1.32 0.02) = 3.085% kept T HB2 ASP- 82 - HA VAL 73 10.24 +/- 3.54 14.232% * 1.4367% (0.53 10.00 0.02 0.02) = 0.631% kept HG2 PRO 104 - HA VAL 73 10.53 +/- 3.54 12.629% * 1.3755% (0.17 1.00 0.59 0.35) = 0.536% kept HB2 LYS+ 113 - HA VAL 73 13.64 +/- 3.66 1.460% * 0.1598% (0.59 1.00 0.02 0.02) = 0.007% HG2 MET 126 - HA VAL 73 17.79 +/- 7.41 0.279% * 0.1931% (0.71 1.00 0.02 0.02) = 0.002% T HG3 GLU- 109 - HA VAL 73 19.91 +/- 4.01 0.066% * 0.4656% (0.17 10.00 0.02 0.02) = 0.001% HG3 MET 126 - HA VAL 73 17.22 +/- 7.76 0.421% * 0.0582% (0.21 1.00 0.02 0.02) = 0.001% T HB2 GLU- 50 - HA VAL 73 19.64 +/- 3.27 0.065% * 0.3227% (0.12 10.00 0.02 0.02) = 0.001% T HG3 GLU- 107 - HA VAL 73 19.36 +/- 4.26 0.070% * 0.2831% (0.10 10.00 0.02 0.02) = 0.001% T HG3 GLU- 54 - HA VAL 73 26.81 +/- 3.90 0.008% * 1.2686% (0.47 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 73 20.56 +/- 3.38 0.059% * 0.0649% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.04 A, kept. Peak 311 (1.42, 1.42, 21.48 ppm): 1 diagonal assignment: QG2 THR 38 - QG2 THR 38 (0.67) kept Peak 328 (0.92, 4.38, 62.87 ppm): 16 chemical-shift based assignments, quality = 0.96, support = 4.2, residual support = 27.0: O QG2 VAL 73 - HA VAL 73 2.84 +/- 0.38 86.909% * 84.6921% (0.96 10.0 4.18 26.99) = 98.904% kept HG LEU 74 - HA VAL 73 5.31 +/- 0.99 5.501% * 14.7875% (0.59 1.0 5.68 29.18) = 1.093% kept QD1 LEU 17 - HA VAL 73 7.69 +/- 2.29 1.525% * 0.0515% (0.59 1.0 0.02 0.33) = 0.001% HG12 ILE 68 - HA VAL 73 9.93 +/- 3.04 4.213% * 0.0168% (0.19 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 73 9.70 +/- 2.50 0.531% * 0.0841% (0.96 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HA VAL 73 9.90 +/- 3.01 0.659% * 0.0549% (0.62 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 11.49 +/- 2.54 0.128% * 0.0381% (0.43 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 73 9.83 +/- 2.11 0.365% * 0.0131% (0.15 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 73 11.10 +/- 1.94 0.048% * 0.0481% (0.55 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 12.69 +/- 2.82 0.042% * 0.0481% (0.55 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 12.47 +/- 1.54 0.023% * 0.0515% (0.59 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 13.88 +/- 3.06 0.018% * 0.0413% (0.47 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 12.36 +/- 1.91 0.022% * 0.0168% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 17.32 +/- 3.26 0.010% * 0.0212% (0.24 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 73 14.91 +/- 2.22 0.006% * 0.0236% (0.27 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 22.23 +/- 3.01 0.001% * 0.0115% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 1 diagonal assignment: QG2 VAL 94 - QG2 VAL 94 (0.59) kept Peak 362 (9.09, 4.19, 62.54 ppm): 4 chemical-shift based assignments, quality = 0.0362, support = 0.02, residual support = 0.02: HN LYS+ 66 - HA VAL 73 16.57 +/- 2.70 69.764% * 16.8581% (0.03 0.02 0.02) = 57.278% kept HN GLU- 54 - HA LYS+ 110 26.01 +/- 7.48 16.451% * 31.4310% (0.05 0.02 0.02) = 25.182% kept HN LYS+ 66 - HA LYS+ 110 24.79 +/- 3.20 7.051% * 37.6298% (0.06 0.02 0.02) = 12.922% kept HN GLU- 54 - HA VAL 73 25.21 +/- 2.96 6.735% * 14.0811% (0.02 0.02 0.02) = 4.619% kept Distance limit 5.50 A violated in 20 structures by 9.54 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 10 chemical-shift based assignments, quality = 0.175, support = 4.14, residual support = 19.4: O HN THR 106 - HA VAL 105 2.26 +/- 0.09 89.935% * 68.1233% (0.16 10.0 4.19 19.28) = 96.693% kept HN ASN 89 - HB2 SER 88 4.06 +/- 0.74 6.731% * 31.0646% (0.59 1.0 2.50 22.47) = 3.300% kept HN ASN 89 - HA VAL 105 7.77 +/- 2.26 2.408% * 0.1324% (0.31 1.0 0.02 5.95) = 0.005% HN ASP- 115 - HB2 SER 88 10.15 +/- 2.40 0.446% * 0.1487% (0.35 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 SER 88 10.20 +/- 3.35 0.165% * 0.1279% (0.30 1.0 0.02 0.14) = 0.000% HN ASP- 28 - HB2 SER 88 17.38 +/- 5.66 0.075% * 0.1593% (0.38 1.0 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 10.35 +/- 3.21 0.160% * 0.0277% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 105 11.81 +/- 2.89 0.037% * 0.0792% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB2 SER 88 8.62 +/- 1.01 0.038% * 0.0520% (0.12 1.0 0.02 0.48) = 0.000% HN ASP- 28 - HA VAL 105 18.24 +/- 5.44 0.005% * 0.0849% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.80, 4.16, 62.61 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 3.94, residual support = 49.5: HN VAL 87 - HB2 SER 88 4.27 +/- 0.58 98.521% * 98.6356% (0.52 3.94 49.51) = 99.992% kept HN ALA 93 - HB2 SER 88 11.13 +/- 1.78 1.423% * 0.5326% (0.56 0.02 0.02) = 0.008% HN THR 46 - HB2 SER 88 21.39 +/- 4.25 0.030% * 0.4819% (0.50 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 SER 88 25.91 +/- 5.10 0.026% * 0.3499% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 368 (7.58, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 16 chemical-shift based assignments, quality = 0.491, support = 6.11, residual support = 11.1: HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 22.335% * 59.0081% (0.49 1.00 7.13 13.81) = 66.429% kept HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 18.348% * 35.7873% (0.51 1.00 4.16 5.95) = 33.097% kept T HA VAL 73 - QG2 VAL 105 11.49 +/- 2.54 2.172% * 1.9695% (0.58 10.00 0.02 0.02) = 0.216% HA PRO 112 - QG2 VAL 105 9.24 +/- 3.13 12.249% * 0.1269% (0.37 1.00 0.02 0.02) = 0.078% HA PRO 112 - QG2 VAL 87 9.88 +/- 3.18 7.987% * 0.1223% (0.36 1.00 0.02 0.02) = 0.049% HA LYS+ 117 - QG2 VAL 87 6.80 +/- 2.29 26.510% * 0.0353% (0.10 1.00 0.02 0.02) = 0.047% T HA VAL 73 - QG2 VAL 87 12.47 +/- 1.54 0.410% * 1.8978% (0.56 10.00 0.02 0.02) = 0.039% HA VAL 94 - QG2 VAL 105 12.27 +/- 2.61 1.890% * 0.1932% (0.57 1.00 0.02 0.02) = 0.018% HA LYS+ 117 - QG2 VAL 105 10.97 +/- 3.32 3.728% * 0.0366% (0.11 1.00 0.02 0.02) = 0.007% HA1 GLY 26 - QG2 VAL 87 17.87 +/- 5.46 1.901% * 0.0688% (0.20 1.00 0.02 0.02) = 0.007% HA VAL 94 - QG2 VAL 87 13.38 +/- 2.38 0.509% * 0.1861% (0.55 1.00 0.02 0.02) = 0.005% HA1 GLY 26 - QG2 VAL 105 16.84 +/- 5.29 0.937% * 0.0714% (0.21 1.00 0.02 0.02) = 0.003% HA ILE 29 - QG2 VAL 105 14.36 +/- 3.30 0.713% * 0.0714% (0.21 1.00 0.02 0.02) = 0.003% HA ILE 29 - QG2 VAL 87 15.25 +/- 2.83 0.262% * 0.0688% (0.20 1.00 0.02 0.02) = 0.001% HB THR 61 - QG2 VAL 105 20.84 +/- 4.06 0.036% * 0.1815% (0.53 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 VAL 87 22.21 +/- 4.05 0.013% * 0.1749% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.32 A, kept. Peak 374 (4.17, 4.16, 62.60 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.12) kept Peak 377 (4.01, 4.00, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (4.01, 0.82, 21.27 ppm): 7 chemical-shift based assignments, quality = 0.259, support = 1.16, residual support = 7.19: HA ASN 89 - QG1 VAL 94 7.66 +/- 2.54 11.152% * 61.6351% (0.47 0.85 1.98) = 42.632% kept HB THR 95 - QG1 VAL 94 5.76 +/- 0.57 22.788% * 29.5050% (0.10 1.82 15.20) = 41.701% kept HA1 GLY 92 - QG1 VAL 94 4.57 +/- 1.26 61.242% * 4.0271% (0.10 0.25 0.02) = 15.296% kept HB THR 38 - QG1 VAL 94 12.53 +/- 3.11 2.787% * 1.2614% (0.41 0.02 0.02) = 0.218% HB3 SER 77 - QG1 VAL 94 10.60 +/- 2.86 1.541% * 1.2083% (0.39 0.02 0.02) = 0.115% HA LYS+ 44 - QG1 VAL 94 13.39 +/- 3.15 0.311% * 1.4224% (0.46 0.02 0.02) = 0.027% HB THR 39 - QG1 VAL 94 14.08 +/- 2.39 0.179% * 0.9407% (0.30 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 386 (3.45, 0.70, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 8 chemical-shift based assignments, quality = 0.547, support = 1.2, residual support = 1.19: HG3 GLN 102 - HB2 SER 88 8.69 +/- 3.48 72.838% * 91.5901% (0.55 1.21 1.20) = 99.398% kept HB2 ASP- 28 - HB2 SER 88 15.79 +/- 5.32 10.169% * 1.8280% (0.67 0.02 0.02) = 0.277% HB3 GLU- 75 - HB2 SER 88 14.97 +/- 2.75 8.218% * 1.6454% (0.60 0.02 0.02) = 0.201% HB3 LEU 43 - HB2 SER 88 19.04 +/- 3.61 4.884% * 0.8141% (0.30 0.02 0.02) = 0.059% HB VAL 47 - HB2 SER 88 20.71 +/- 4.37 1.241% * 1.8280% (0.67 0.02 0.02) = 0.034% HB3 LYS+ 78 - HB2 SER 88 18.95 +/- 2.37 1.215% * 0.9639% (0.35 0.02 0.02) = 0.017% HG3 GLU- 56 - HB2 SER 88 24.59 +/- 4.64 0.523% * 0.8878% (0.32 0.02 0.02) = 0.007% HA1 GLY 58 - HB2 SER 88 22.65 +/- 4.64 0.913% * 0.4426% (0.16 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 14 structures by 3.60 A, kept. Peak 390 (2.04, 4.13, 62.49 ppm): 26 chemical-shift based assignments, quality = 0.634, support = 3.03, residual support = 5.22: HG3 PRO 86 - HB2 SER 88 6.00 +/- 1.57 31.384% * 71.9176% (0.74 1.00 3.73 6.54) = 79.451% kept T HB3 LYS+ 110 - HA VAL 105 6.30 +/- 1.82 28.391% * 20.3575% (0.22 10.00 0.36 0.10) = 20.345% kept T HB3 LYS+ 110 - HB2 SER 88 11.83 +/- 3.44 0.976% * 3.2894% (0.63 10.00 0.02 0.02) = 0.113% HG2 PRO 116 - HB2 SER 88 8.03 +/- 2.36 10.837% * 0.0608% (0.12 1.00 0.02 0.02) = 0.023% HB3 GLU- 107 - HA VAL 105 7.98 +/- 0.66 4.020% * 0.0930% (0.18 1.00 0.02 0.02) = 0.013% HB3 PRO 112 - HB2 SER 88 11.57 +/- 4.28 4.889% * 0.0690% (0.13 1.00 0.02 0.02) = 0.012% HG3 PRO 86 - HA VAL 105 10.44 +/- 2.41 2.063% * 0.1327% (0.26 1.00 0.02 0.02) = 0.010% HB2 PRO 112 - HB2 SER 88 11.05 +/- 3.76 2.653% * 0.0877% (0.17 1.00 0.02 0.02) = 0.008% HB3 PRO 31 - HA VAL 105 15.48 +/- 3.99 5.063% * 0.0418% (0.08 1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HA VAL 105 15.05 +/- 4.34 1.152% * 0.0927% (0.18 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - HA VAL 105 10.49 +/- 3.70 3.453% * 0.0237% (0.05 1.00 0.02 0.02) = 0.003% HB3 GLU- 107 - HB2 SER 88 14.93 +/- 3.82 0.268% * 0.2705% (0.52 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HA VAL 105 10.97 +/- 3.00 2.803% * 0.0209% (0.04 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HB2 SER 88 14.97 +/- 2.75 0.160% * 0.2698% (0.52 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HA VAL 105 10.43 +/- 3.22 1.419% * 0.0301% (0.06 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - HB2 SER 88 14.23 +/- 2.88 0.289% * 0.1215% (0.23 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 44 - HB2 SER 88 21.37 +/- 4.03 0.025% * 1.2155% (0.23 10.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HB2 SER 88 22.68 +/- 4.84 0.031% * 0.3801% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 SER 88 22.94 +/- 4.62 0.027% * 0.2072% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HA VAL 105 22.22 +/- 3.46 0.010% * 0.4177% (0.08 10.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 22.99 +/- 4.61 0.024% * 0.1306% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 62 - HB2 SER 88 25.11 +/- 4.15 0.007% * 0.3860% (0.74 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA VAL 105 23.17 +/- 4.42 0.027% * 0.0712% (0.14 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 SER 88 26.46 +/- 5.17 0.014% * 0.1343% (0.26 1.00 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 25.23 +/- 5.29 0.009% * 0.1327% (0.26 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 105 25.78 +/- 5.93 0.006% * 0.0462% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 39 chemical-shift based assignments, quality = 0.318, support = 5.07, residual support = 19.5: T HG3 PRO 86 - QG2 VAL 87 4.52 +/- 1.20 25.294% * 78.9912% (0.31 10.00 5.99 23.32) = 83.653% kept T HB3 LYS+ 110 - QG2 VAL 105 6.04 +/- 2.17 22.020% * 17.5347% (0.35 10.00 0.40 0.10) = 16.166% kept T HG3 PRO 86 - QG2 VAL 105 9.34 +/- 2.18 2.843% * 1.0571% (0.42 10.00 0.02 0.02) = 0.126% HG2 PRO 116 - QG2 VAL 87 5.63 +/- 1.92 20.057% * 0.0111% (0.04 1.00 0.02 0.02) = 0.009% HB3 GLU- 107 - QG2 VAL 122 9.57 +/- 4.62 7.151% * 0.0268% (0.11 1.00 0.02 0.02) = 0.008% T HB3 LYS+ 110 - QG2 VAL 87 10.71 +/- 2.95 0.289% * 0.6554% (0.26 10.00 0.02 0.02) = 0.008% HB3 GLU- 107 - QG2 VAL 105 7.17 +/- 1.11 2.346% * 0.0709% (0.28 1.00 0.02 0.02) = 0.007% HG3 PRO 86 - QG2 VAL 122 11.49 +/- 2.99 3.936% * 0.0401% (0.16 1.00 0.02 0.02) = 0.007% HB3 PRO 31 - QG2 VAL 105 13.09 +/- 3.61 4.996% * 0.0305% (0.12 1.00 0.02 0.02) = 0.006% HB3 GLU- 75 - QG2 VAL 105 12.35 +/- 3.75 0.907% * 0.0762% (0.30 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - QG2 VAL 87 9.29 +/- 3.34 2.718% * 0.0162% (0.06 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - QG2 VAL 105 9.29 +/- 3.10 1.480% * 0.0217% (0.09 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - QG2 VAL 87 9.72 +/- 3.71 2.423% * 0.0126% (0.05 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - QG2 VAL 105 9.28 +/- 3.39 1.419% * 0.0169% (0.07 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - QG2 VAL 105 10.06 +/- 2.84 0.960% * 0.0148% (0.06 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 87 13.20 +/- 2.83 0.108% * 0.0529% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 122 18.07 +/- 4.06 0.162% * 0.0289% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 VAL 122 11.06 +/- 2.65 0.108% * 0.0332% (0.13 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - QG2 VAL 105 18.71 +/- 3.41 0.012% * 0.3045% (0.12 10.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 19.16 +/- 3.95 0.025% * 0.1074% (0.42 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 14.00 +/- 1.61 0.034% * 0.0569% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 105 19.32 +/- 3.82 0.030% * 0.0533% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 122 11.51 +/- 2.74 0.260% * 0.0056% (0.02 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - QG2 VAL 87 19.59 +/- 3.52 0.005% * 0.2276% (0.09 10.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 122 12.78 +/- 4.23 0.175% * 0.0064% (0.03 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 122 12.83 +/- 3.74 0.123% * 0.0082% (0.03 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 87 13.46 +/- 2.33 0.040% * 0.0228% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 105 21.26 +/- 4.66 0.007% * 0.1057% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 20.49 +/- 4.54 0.009% * 0.0802% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 122 24.90 +/- 5.81 0.010% * 0.0401% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 87 20.76 +/- 4.31 0.008% * 0.0398% (0.16 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 87 23.54 +/- 4.74 0.008% * 0.0307% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 22.53 +/- 3.59 0.003% * 0.0790% (0.31 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 105 21.71 +/- 4.94 0.004% * 0.0411% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 122 23.96 +/- 5.29 0.003% * 0.0407% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QG2 VAL 122 22.75 +/- 4.63 0.009% * 0.0115% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 122 17.85 +/- 4.12 0.008% * 0.0115% (0.05 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 122 25.08 +/- 7.63 0.006% * 0.0156% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 122 24.10 +/- 4.94 0.003% * 0.0202% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 1 structures by 0.08 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 20 chemical-shift based assignments, quality = 0.0703, support = 2.01, residual support = 4.89: HG2 PRO 86 - HB2 SER 88 5.85 +/- 2.17 26.994% * 27.7330% (0.07 1.00 2.43 6.54) = 46.269% kept T HB3 GLU- 75 - HA VAL 73 5.93 +/- 0.74 14.127% * 30.6348% (0.01 10.00 2.59 6.39) = 26.749% kept HG3 PRO 104 - HB2 SER 88 6.79 +/- 2.30 18.316% * 16.3358% (0.17 1.00 0.61 0.68) = 18.493% kept HG3 PRO 104 - HA VAL 73 10.30 +/- 3.62 10.710% * 7.9116% (0.05 1.00 0.97 0.35) = 5.237% kept HB2 GLU- 18 - HA VAL 73 7.25 +/- 2.55 11.986% * 2.4464% (0.01 1.00 1.21 0.63) = 1.812% kept HB2 GLU- 18 - HB2 SER 88 9.42 +/- 2.49 5.091% * 3.3709% (0.04 1.00 0.51 0.02) = 1.061% kept T HB VAL 105 - HB2 SER 88 10.36 +/- 2.57 0.455% * 9.6731% (0.05 10.00 0.12 1.72) = 0.272% HG3 PRO 116 - HB2 SER 88 7.48 +/- 1.96 9.648% * 0.1322% (0.04 1.00 0.02 0.02) = 0.079% HB VAL 122 - HB2 SER 88 12.39 +/- 4.68 1.740% * 0.1857% (0.06 1.00 0.02 0.02) = 0.020% HB2 LYS+ 108 - HB2 SER 88 16.39 +/- 4.13 0.098% * 0.6547% (0.21 1.00 0.02 0.02) = 0.004% HB3 GLU- 109 - HB2 SER 88 14.67 +/- 3.70 0.223% * 0.2062% (0.06 1.00 0.02 0.02) = 0.003% HG2 PRO 86 - HA VAL 73 12.31 +/- 2.28 0.258% * 0.0697% (0.02 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA VAL 73 14.08 +/- 3.34 0.145% * 0.0509% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 SER 88 14.97 +/- 2.75 0.045% * 0.1002% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 14.55 +/- 2.94 0.109% * 0.0404% (0.01 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 73 20.63 +/- 3.92 0.009% * 0.2002% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 19.04 +/- 3.61 0.020% * 0.0630% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 20.14 +/- 3.63 0.010% * 0.0568% (0.02 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 20.11 +/- 3.38 0.013% * 0.0315% (0.01 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 SER 88 25.10 +/- 4.44 0.003% * 0.1031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (1.64, 4.15, 62.61 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 0.02: HB ILE 100 - HB2 SER 88 12.20 +/- 3.15 15.829% * 13.4314% (0.54 0.02 0.02) = 25.714% kept HG12 ILE 101 - HB2 SER 88 11.91 +/- 3.12 15.120% * 13.4314% (0.54 0.02 0.02) = 24.562% kept HG3 ARG+ 84 - HB2 SER 88 11.83 +/- 1.59 15.907% * 7.2253% (0.29 0.02 0.02) = 13.901% kept HG2 LYS+ 110 - HB2 SER 88 11.51 +/- 3.09 18.386% * 3.0779% (0.12 0.02 0.02) = 6.844% kept HG3 LYS+ 110 - HB2 SER 88 11.44 +/- 3.49 20.231% * 2.7117% (0.11 0.02 0.02) = 6.635% kept HB3 ARG+ 22 - HB2 SER 88 15.88 +/- 3.57 4.196% * 12.7621% (0.52 0.02 0.02) = 6.477% kept HG LEU 23 - HB2 SER 88 18.31 +/- 4.48 3.092% * 14.6799% (0.60 0.02 0.02) = 5.491% kept HB3 MET 97 - HB2 SER 88 16.28 +/- 3.30 3.625% * 11.3694% (0.46 0.02 0.02) = 4.984% kept HB2 LEU 67 - HB2 SER 88 20.42 +/- 4.73 2.900% * 13.4314% (0.54 0.02 0.02) = 4.711% kept HG3 LYS+ 78 - HB2 SER 88 18.64 +/- 2.51 0.715% * 7.8795% (0.32 0.02 0.02) = 0.681% kept Distance limit 5.50 A violated in 15 structures by 2.10 A, eliminated. Peak unassigned. Peak 409 (0.92, 4.16, 62.64 ppm): 15 chemical-shift based assignments, quality = 0.257, support = 6.88, residual support = 48.5: QG2 VAL 87 - HB2 SER 88 3.70 +/- 0.77 81.928% * 73.4394% (0.26 7.01 49.51) = 97.896% kept QD1 LEU 17 - HB2 SER 88 7.48 +/- 1.80 5.265% * 18.7778% (0.43 1.05 0.32) = 1.609% kept QG2 VAL 105 - HB2 SER 88 8.52 +/- 2.55 7.212% * 3.2586% (0.18 0.45 1.72) = 0.382% QG1 VAL 105 - HB2 SER 88 9.51 +/- 2.84 3.131% * 1.9713% (0.41 0.12 1.72) = 0.100% QG2 VAL 73 - HB2 SER 88 10.32 +/- 2.04 0.849% * 0.4582% (0.56 0.02 0.02) = 0.006% HG13 ILE 68 - HB2 SER 88 17.73 +/- 5.22 0.615% * 0.2275% (0.28 0.02 0.02) = 0.002% HG12 ILE 68 - HB2 SER 88 17.70 +/- 5.33 0.543% * 0.1443% (0.18 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 SER 88 13.08 +/- 2.83 0.116% * 0.4633% (0.56 0.02 0.02) = 0.001% HG LEU 74 - HB2 SER 88 11.45 +/- 2.45 0.162% * 0.2923% (0.36 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 SER 88 17.14 +/- 3.70 0.051% * 0.1922% (0.23 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 88 14.31 +/- 2.96 0.068% * 0.1443% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 SER 88 16.94 +/- 3.80 0.036% * 0.1594% (0.19 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 88 17.89 +/- 3.71 0.017% * 0.1922% (0.23 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 88 20.66 +/- 3.93 0.005% * 0.1754% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 SER 88 26.49 +/- 3.68 0.001% * 0.1041% (0.13 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.03 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) kept Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 16 chemical-shift based assignments, quality = 0.0218, support = 4.39, residual support = 21.4: HG LEU 74 - HA VAL 73 5.31 +/- 0.99 56.415% * 35.0679% (0.01 5.68 29.18) = 72.327% kept QG2 ILE 101 - HA LYS+ 110 9.33 +/- 4.29 20.441% * 30.6324% (0.06 0.96 1.47) = 22.891% kept QG2 ILE 101 - HA VAL 73 10.41 +/- 2.88 4.506% * 26.1037% (0.03 1.56 0.23) = 4.300% kept QD1 ILE 68 - HA VAL 73 8.02 +/- 2.26 16.410% * 0.7381% (0.06 0.02 0.02) = 0.443% QG2 VAL 40 - HA VAL 73 12.33 +/- 2.60 0.716% * 0.7187% (0.06 0.02 0.02) = 0.019% QD1 ILE 68 - HA LYS+ 110 17.16 +/- 1.90 0.067% * 1.4174% (0.12 0.02 0.02) = 0.003% QG2 VAL 40 - HA LYS+ 110 20.45 +/- 3.68 0.060% * 1.3801% (0.12 0.02 0.02) = 0.003% HG LEU 67 - HA VAL 73 12.92 +/- 2.40 0.605% * 0.1304% (0.01 0.02 0.02) = 0.003% HG LEU 74 - HA LYS+ 110 14.90 +/- 2.97 0.313% * 0.2372% (0.02 0.02 0.02) = 0.003% QG2 ILE 48 - HA VAL 73 14.65 +/- 1.42 0.142% * 0.4216% (0.04 0.02 0.02) = 0.002% QG2 ILE 48 - HA LYS+ 110 20.27 +/- 3.85 0.071% * 0.8096% (0.07 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA VAL 73 15.68 +/- 2.89 0.093% * 0.5691% (0.05 0.02 0.02) = 0.002% HG2 PRO 59 - HA LYS+ 110 23.62 +/- 7.51 0.076% * 0.2830% (0.02 0.02 0.02) = 0.001% HG2 PRO 59 - HA VAL 73 19.56 +/- 4.46 0.064% * 0.1474% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 110 23.72 +/- 3.38 0.007% * 1.0929% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 110 23.54 +/- 3.26 0.014% * 0.2504% (0.02 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.11 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.0901, support = 0.734, residual support = 1.05: T QD1 ILE 101 - HA LYS+ 110 10.59 +/- 4.38 29.335% * 61.2135% (0.11 10.00 0.68 1.47) = 59.118% kept T QD1 ILE 101 - HA VAL 73 9.71 +/- 2.52 36.317% * 27.8018% (0.05 10.00 0.75 0.23) = 33.240% kept HG13 ILE 101 - HA LYS+ 110 12.32 +/- 5.81 22.666% * 9.4511% (0.11 1.00 1.11 1.47) = 7.052% kept HG13 ILE 101 - HA VAL 73 12.62 +/- 3.60 11.681% * 1.5336% (0.04 1.00 0.44 0.23) = 0.590% kept Distance limit 5.50 A violated in 13 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 20 chemical-shift based assignments, quality = 0.199, support = 3.39, residual support = 21.4: HN VAL 105 - QG2 VAL 105 2.61 +/- 0.72 71.851% * 49.3029% (0.22 3.05 21.96) = 78.405% kept HN THR 106 - QG2 VAL 105 3.77 +/- 0.62 23.211% * 41.8943% (0.12 4.61 19.28) = 21.522% kept HN MET 118 - QG2 VAL 87 7.08 +/- 2.50 3.882% * 0.7483% (0.51 0.02 0.02) = 0.064% HN MET 118 - QG2 VAL 105 9.88 +/- 3.54 0.210% * 0.4915% (0.33 0.02 0.02) = 0.002% HN THR 106 - QG2 VAL 87 9.58 +/- 2.45 0.318% * 0.2765% (0.19 0.02 0.02) = 0.002% HN VAL 105 - QG2 VAL 87 8.71 +/- 1.58 0.159% * 0.4917% (0.33 0.02 0.02) = 0.002% HN ASP- 115 - QG2 VAL 87 8.11 +/- 2.15 0.246% * 0.2254% (0.15 0.02 0.02) = 0.001% HN VAL 94 - QG2 VAL 87 12.76 +/- 2.29 0.025% * 0.5244% (0.36 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 105 11.72 +/- 2.69 0.034% * 0.3444% (0.23 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 105 13.43 +/- 3.33 0.015% * 0.4775% (0.33 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 105 10.71 +/- 2.96 0.035% * 0.1480% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 87 13.42 +/- 1.40 0.005% * 0.7270% (0.50 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 87 18.39 +/- 3.65 0.002% * 0.7270% (0.50 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 87 21.63 +/- 4.31 0.002% * 0.7823% (0.53 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 105 19.26 +/- 3.95 0.001% * 0.5324% (0.36 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 105 19.67 +/- 4.80 0.001% * 0.5138% (0.35 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 87 20.49 +/- 3.27 0.001% * 0.8107% (0.55 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 105 17.66 +/- 2.98 0.001% * 0.4775% (0.33 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 87 19.64 +/- 3.73 0.001% * 0.3043% (0.21 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 105 18.39 +/- 3.33 0.001% * 0.1998% (0.14 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 12 chemical-shift based assignments, quality = 0.206, support = 5.66, residual support = 10.4: HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 17.854% * 56.1852% (0.20 7.13 13.81) = 65.745% kept HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 13.610% * 24.7178% (0.15 4.16 5.95) = 22.049% kept HA GLU- 107 - QG2 VAL 105 6.57 +/- 1.01 14.366% * 7.7926% (0.35 0.56 0.02) = 7.337% kept HA PRO 116 - QG2 VAL 105 10.30 +/- 3.18 7.533% * 4.9515% (0.37 0.33 0.02) = 2.445% kept HA ASP- 115 - QG2 VAL 87 8.19 +/- 1.95 4.719% * 4.1702% (0.37 0.29 0.02) = 1.290% kept HA PRO 116 - QG2 VAL 87 6.60 +/- 2.12 24.746% * 0.3935% (0.49 0.02 0.02) = 0.638% kept HA LYS+ 113 - QG2 VAL 87 8.79 +/- 2.56 8.335% * 0.5419% (0.68 0.02 0.02) = 0.296% HA LYS+ 113 - QG2 VAL 105 9.58 +/- 2.75 5.490% * 0.4079% (0.51 0.02 0.02) = 0.147% HA ASP- 115 - QG2 VAL 105 11.53 +/- 3.33 2.088% * 0.2189% (0.27 0.02 0.02) = 0.030% HA GLU- 107 - QG2 VAL 87 12.43 +/- 2.81 0.862% * 0.3673% (0.46 0.02 0.02) = 0.021% HA MET 97 - QG2 VAL 105 14.69 +/- 2.96 0.338% * 0.1087% (0.14 0.02 0.02) = 0.002% HA MET 97 - QG2 VAL 87 16.50 +/- 2.33 0.059% * 0.1444% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 442 (4.13, 0.92, 21.03 ppm): 16 chemical-shift based assignments, quality = 0.592, support = 6.84, residual support = 46.6: T HB2 SER 88 - QG2 VAL 87 3.70 +/- 0.77 72.968% * 52.7286% (0.59 10.00 7.01 49.51) = 92.767% kept HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 7.400% * 22.1389% (0.70 1.00 7.13 13.81) = 3.950% kept T HB2 SER 88 - QG2 VAL 105 8.52 +/- 2.55 6.853% * 10.1666% (0.51 10.00 0.45 1.72) = 1.680% kept HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 4.434% * 11.0447% (0.60 1.00 4.16 5.95) = 1.181% kept HB THR 106 - QG2 VAL 105 5.97 +/- 0.74 5.908% * 2.9481% (0.32 1.00 2.08 19.28) = 0.420% HB THR 106 - QG2 VAL 87 9.84 +/- 2.93 1.701% * 0.0332% (0.37 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 87 16.07 +/- 4.50 0.594% * 0.0619% (0.69 1.00 0.02 0.02) = 0.001% T HA LYS+ 44 - QG2 VAL 105 17.73 +/- 3.51 0.020% * 0.2751% (0.31 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 18.88 +/- 3.33 0.011% * 0.3223% (0.36 10.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 105 15.93 +/- 3.27 0.042% * 0.0528% (0.59 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 105 18.66 +/- 4.73 0.022% * 0.0534% (0.60 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 18.74 +/- 4.57 0.028% * 0.0166% (0.19 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 20.50 +/- 4.08 0.004% * 0.0626% (0.70 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 105 21.34 +/- 4.82 0.005% * 0.0349% (0.39 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 20.24 +/- 4.35 0.008% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 23.35 +/- 4.21 0.002% * 0.0408% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 518 (8.47, 4.31, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.302, support = 2.1, residual support = 6.05: O HN GLU- 107 - HA THR 106 2.23 +/- 0.08 94.048% * 98.6660% (0.30 10.0 2.10 6.05) = 99.997% kept HN LEU 74 - HA VAL 94 5.83 +/- 2.94 5.397% * 0.0514% (0.16 1.0 0.02 6.08) = 0.003% HN GLU- 18 - HA VAL 94 8.10 +/- 2.62 0.312% * 0.0514% (0.16 1.0 0.02 8.06) = 0.000% HN GLY 92 - HA VAL 94 6.57 +/- 0.58 0.175% * 0.0876% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 13.04 +/- 3.26 0.018% * 0.0961% (0.29 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA THR 106 10.62 +/- 2.20 0.015% * 0.0919% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA ILE 29 11.70 +/- 1.53 0.009% * 0.0944% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 12.56 +/- 2.08 0.007% * 0.0944% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ILE 29 14.87 +/- 2.41 0.002% * 0.1610% (0.49 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA ILE 29 15.99 +/- 3.88 0.002% * 0.1540% (0.47 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 12.80 +/- 2.11 0.005% * 0.0564% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 15.43 +/- 3.32 0.005% * 0.0564% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 16.29 +/- 3.32 0.002% * 0.0838% (0.26 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA ILE 29 19.78 +/- 4.10 0.001% * 0.1653% (0.51 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 18.48 +/- 3.50 0.001% * 0.0899% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 24 chemical-shift based assignments, quality = 0.234, support = 3.83, residual support = 18.1: O HN THR 106 - HA THR 106 2.91 +/- 0.05 97.052% * 98.2368% (0.23 10.0 3.83 18.14) = 99.998% kept HN ASP- 115 - HA THR 106 11.99 +/- 2.94 0.534% * 0.0957% (0.23 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA ILE 29 9.80 +/- 3.18 0.288% * 0.1108% (0.26 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ILE 29 8.54 +/- 1.87 0.427% * 0.0663% (0.16 1.0 0.02 0.30) = 0.000% HN MET 118 - HA THR 106 9.71 +/- 3.29 0.295% * 0.0641% (0.15 1.0 0.02 0.88) = 0.000% HN LYS+ 81 - HA THR 106 17.26 +/- 4.55 0.263% * 0.0681% (0.16 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 94 11.67 +/- 2.46 0.494% * 0.0243% (0.06 1.0 0.02 1.98) = 0.000% HN ASN 89 - HA THR 106 9.60 +/- 2.24 0.433% * 0.0247% (0.06 1.0 0.02 2.11) = 0.000% HN LEU 67 - HA VAL 94 13.41 +/- 3.35 0.079% * 0.0668% (0.16 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ILE 29 12.45 +/- 2.45 0.056% * 0.0913% (0.22 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ILE 29 17.91 +/- 4.15 0.010% * 0.1599% (0.38 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 14.48 +/- 2.67 0.027% * 0.0402% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 94 17.74 +/- 3.62 0.010% * 0.0939% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA ILE 29 18.25 +/- 4.18 0.006% * 0.1557% (0.37 1.0 0.02 0.02) = 0.000% HN THR 106 - HA VAL 94 16.44 +/- 3.07 0.007% * 0.0964% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA VAL 94 15.88 +/- 2.44 0.009% * 0.0668% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 20.15 +/- 3.25 0.002% * 0.1108% (0.26 1.0 0.02 0.02) = 0.000% HN SER 49 - HA VAL 94 18.77 +/- 2.82 0.003% * 0.0400% (0.10 1.0 0.02 0.02) = 0.000% HN MET 118 - HA ILE 29 21.50 +/- 3.25 0.001% * 0.1044% (0.25 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA THR 106 25.12 +/- 6.86 0.002% * 0.0561% (0.13 1.0 0.02 0.02) = 0.000% HN MET 118 - HA VAL 94 20.57 +/- 3.16 0.001% * 0.0629% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 94 22.36 +/- 3.02 0.001% * 0.0551% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 23.18 +/- 2.88 0.001% * 0.0681% (0.16 1.0 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 24.85 +/- 4.32 0.001% * 0.0407% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.117, support = 0.02, residual support = 0.02: HN VAL 87 - QG2 VAL 125 13.64 +/- 3.75 51.534% * 16.4710% (0.08 0.02 0.02) = 40.451% kept HN ALA 93 - QG2 VAL 125 15.90 +/- 5.40 25.909% * 30.6866% (0.15 0.02 0.02) = 37.890% kept HN LYS+ 55 - QG2 VAL 125 22.99 +/- 6.97 10.952% * 28.8995% (0.14 0.02 0.02) = 15.083% kept HN THR 46 - QG2 VAL 125 21.52 +/- 5.68 5.662% * 15.2385% (0.08 0.02 0.02) = 4.111% kept HN LYS+ 63 - QG2 VAL 125 24.03 +/- 6.96 5.944% * 8.7044% (0.04 0.02 0.02) = 2.465% kept Distance limit 5.50 A violated in 19 structures by 6.04 A, eliminated. Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) kept Peak 526 (4.20, 4.31, 61.92 ppm): 30 chemical-shift based assignments, quality = 0.119, support = 2.64, residual support = 37.5: HA VAL 73 - HA VAL 94 4.82 +/- 2.94 50.838% * 10.8427% (0.05 3.36 57.18) = 65.024% kept HA MET 126 - HA THR 106 12.80 +/- 5.45 6.684% * 23.6131% (0.26 1.50 0.45) = 18.619% kept HA ASN 89 - HA VAL 94 10.10 +/- 2.31 4.088% * 15.2503% (0.21 1.19 1.98) = 7.354% kept HA GLU- 109 - HA THR 106 7.70 +/- 1.14 3.930% * 8.7684% (0.25 0.58 0.02) = 4.065% kept HA ASN 89 - HA THR 106 10.00 +/- 1.64 0.756% * 34.8541% (0.31 1.87 2.11) = 3.108% kept HA LYS+ 110 - HA THR 106 6.80 +/- 1.96 12.798% * 0.8965% (0.10 0.15 0.02) = 1.353% kept HA LYS+ 44 - HA ILE 29 7.32 +/- 2.17 11.044% * 0.1442% (0.12 0.02 0.02) = 0.188% HB3 SER 49 - HA ILE 29 10.10 +/- 2.70 5.445% * 0.1918% (0.16 0.02 0.30) = 0.123% HA ASP- 82 - HA THR 106 16.78 +/- 4.35 2.157% * 0.3787% (0.31 0.02 0.02) = 0.096% HA ASN 89 - HA ILE 29 13.51 +/- 2.30 0.329% * 0.5342% (0.44 0.02 0.02) = 0.021% HA GLU- 64 - HA ILE 29 14.10 +/- 3.54 0.283% * 0.5512% (0.45 0.02 0.02) = 0.018% HA VAL 73 - HA THR 106 15.85 +/- 3.60 0.518% * 0.0938% (0.08 0.02 0.02) = 0.006% HA MET 126 - HA ILE 29 20.30 +/- 7.02 0.088% * 0.4503% (0.37 0.02 0.02) = 0.005% HA VAL 73 - HA ILE 29 13.15 +/- 2.35 0.272% * 0.1345% (0.11 0.02 0.02) = 0.004% HA ALA 42 - HA ILE 29 11.34 +/- 2.13 0.229% * 0.1564% (0.13 0.02 0.02) = 0.004% HA ASP- 82 - HA VAL 94 14.43 +/- 3.83 0.127% * 0.2602% (0.21 0.02 0.02) = 0.004% HA LYS+ 44 - HA VAL 94 15.11 +/- 3.10 0.191% * 0.0691% (0.06 0.02 0.02) = 0.002% HA ASP- 82 - HA ILE 29 18.99 +/- 2.75 0.021% * 0.5427% (0.45 0.02 0.02) = 0.001% HA MET 126 - HA VAL 94 18.81 +/- 7.41 0.036% * 0.2159% (0.18 0.02 0.02) = 0.001% HA GLU- 109 - HA ILE 29 20.56 +/- 3.95 0.013% * 0.4298% (0.35 0.02 0.02) = 0.001% HA ALA 42 - HA VAL 94 16.46 +/- 3.15 0.066% * 0.0750% (0.06 0.02 0.02) = 0.001% HA LYS+ 110 - HA ILE 29 18.27 +/- 3.49 0.025% * 0.1736% (0.14 0.02 0.02) = 0.001% HA GLU- 64 - HA VAL 94 20.99 +/- 2.80 0.008% * 0.2642% (0.22 0.02 0.02) = 0.000% HA GLU- 109 - HA VAL 94 20.30 +/- 3.38 0.009% * 0.2060% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HA THR 106 28.07 +/- 3.97 0.003% * 0.3846% (0.32 0.02 0.02) = 0.000% HB3 SER 49 - HA VAL 94 20.07 +/- 3.15 0.013% * 0.0920% (0.08 0.02 0.02) = 0.000% HA LYS+ 44 - HA THR 106 23.05 +/- 3.95 0.010% * 0.1006% (0.08 0.02 0.02) = 0.000% HA LYS+ 110 - HA VAL 94 18.25 +/- 3.53 0.011% * 0.0832% (0.07 0.02 0.02) = 0.000% HB3 SER 49 - HA THR 106 26.26 +/- 4.57 0.004% * 0.1339% (0.11 0.02 0.02) = 0.000% HA ALA 42 - HA THR 106 25.56 +/- 3.61 0.003% * 0.1091% (0.09 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.08 A, kept. Peak 527 (3.86, 0.91, 20.58 ppm): 11 chemical-shift based assignments, quality = 0.0313, support = 1.27, residual support = 2.38: O HA VAL 125 - QG2 VAL 125 2.62 +/- 0.44 99.631% * 95.6695% (0.03 10.0 1.00 1.27 2.38) = 99.999% kept HB2 SER 85 - QG2 VAL 125 13.94 +/- 4.85 0.110% * 0.2226% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 125 12.69 +/- 4.52 0.085% * 0.2641% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 VAL 125 12.86 +/- 4.49 0.057% * 0.2420% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - QG2 VAL 125 13.53 +/- 4.27 0.039% * 0.1830% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - QG2 VAL 125 13.76 +/- 4.06 0.024% * 0.2659% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 125 21.01 +/- 5.23 0.002% * 1.6978% (0.04 1.0 10.00 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 VAL 125 14.22 +/- 4.23 0.026% * 0.1095% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 125 15.41 +/- 3.40 0.021% * 0.1297% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 125 21.75 +/- 5.81 0.002% * 1.1785% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 VAL 125 20.71 +/- 5.40 0.004% * 0.0373% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 26 chemical-shift based assignments, quality = 0.0808, support = 4.16, residual support = 28.2: O T HB VAL 87 - QG2 VAL 87 2.12 +/- 0.01 48.178% * 87.1643% (0.09 10.0 10.00 4.57 31.60) = 88.510% kept O HB VAL 125 - QG2 VAL 125 2.12 +/- 0.02 49.294% * 11.0584% (0.02 10.0 1.00 1.00 2.38) = 11.489% kept HG3 GLN 102 - QG2 VAL 87 8.59 +/- 3.17 2.408% * 0.0252% (0.03 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - QG2 VAL 87 10.01 +/- 3.34 0.039% * 0.0284% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QG2 VAL 87 12.89 +/- 3.80 0.016% * 0.0490% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 87 10.85 +/- 2.94 0.013% * 0.0358% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 87 17.56 +/- 3.69 0.002% * 0.1409% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 125 13.03 +/- 5.31 0.026% * 0.0114% (0.01 1.0 1.00 0.02 0.66) = 0.000% HB2 ASP- 28 - QG2 VAL 125 18.05 +/- 6.25 0.011% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 87 14.94 +/- 4.16 0.003% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 14.00 +/- 1.61 0.001% * 0.1368% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 13.70 +/- 3.59 0.002% * 0.0393% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 47 - QG2 VAL 87 19.06 +/- 3.20 0.000% * 0.4436% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 47 - QG2 VAL 125 20.91 +/- 6.51 0.000% * 0.2001% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 87 17.55 +/- 3.33 0.001% * 0.0444% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 125 23.24 +/- 7.34 0.001% * 0.0419% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 125 22.14 +/- 6.99 0.001% * 0.0643% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 125 18.32 +/- 5.39 0.000% * 0.0617% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 87 22.05 +/- 4.04 0.000% * 0.1424% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 VAL 125 14.25 +/- 2.91 0.001% * 0.0128% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 20.24 +/- 5.14 0.000% * 0.0636% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 125 14.74 +/- 2.74 0.001% * 0.0162% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 87 21.00 +/- 4.05 0.000% * 0.0930% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 20.52 +/- 4.17 0.000% * 0.0290% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 125 21.29 +/- 6.52 0.001% * 0.0131% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 125 20.43 +/- 4.72 0.000% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 16 chemical-shift based assignments, quality = 0.199, support = 0.948, residual support = 0.781: HB2 PRO 104 - HA THR 106 6.68 +/- 1.01 35.644% * 85.6358% (0.20 0.97 0.80) = 97.712% kept HG3 LYS+ 120 - HA THR 106 9.34 +/- 4.83 26.871% * 1.8759% (0.21 0.02 0.02) = 1.614% kept HB3 ARG+ 84 - HA THR 106 14.18 +/- 3.27 3.393% * 1.9831% (0.22 0.02 0.02) = 0.215% HG3 PRO 112 - HA THR 106 9.73 +/- 3.05 14.473% * 0.4214% (0.05 0.02 0.02) = 0.195% HB2 LYS+ 66 - HA SER 49 10.95 +/- 2.93 6.769% * 0.4769% (0.05 0.02 0.02) = 0.103% HB3 PRO 59 - HA SER 49 10.86 +/- 2.99 10.356% * 0.2951% (0.03 0.02 0.02) = 0.098% HG2 GLU- 18 - HA THR 106 12.09 +/- 2.40 1.987% * 0.6810% (0.08 0.02 0.02) = 0.043% HB3 LYS+ 72 - HA THR 106 18.56 +/- 3.78 0.262% * 1.6564% (0.19 0.02 0.02) = 0.014% HB3 LYS+ 72 - HA SER 49 21.22 +/- 2.68 0.033% * 1.1601% (0.13 0.02 0.02) = 0.001% HB2 PRO 104 - HA SER 49 22.76 +/- 4.14 0.024% * 1.2373% (0.14 0.02 0.02) = 0.001% HB3 ARG+ 84 - HA SER 49 25.21 +/- 3.95 0.016% * 1.3888% (0.16 0.02 0.02) = 0.001% HG3 PRO 112 - HA SER 49 24.49 +/- 5.35 0.069% * 0.2951% (0.03 0.02 0.02) = 0.001% HG2 GLU- 18 - HA SER 49 20.45 +/- 3.26 0.041% * 0.4769% (0.05 0.02 0.02) = 0.001% HB3 PRO 59 - HA THR 106 24.36 +/- 6.95 0.038% * 0.4214% (0.05 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA THR 106 24.11 +/- 3.48 0.019% * 0.6810% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA SER 49 30.52 +/- 5.63 0.003% * 1.3138% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.62 A, kept. Not enough quality. Peak unassigned. Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.324, support = 1.88, residual support = 18.1: O T QG2 THR 106 - HA THR 106 2.47 +/- 0.31 94.564% * 92.6380% (0.32 10.0 10.00 1.88 18.14) = 99.956% kept T HG LEU 74 - HA ILE 29 10.98 +/- 2.71 1.586% * 1.9289% (0.67 1.0 10.00 0.02 0.02) = 0.035% T HG LEU 74 - HA VAL 94 8.32 +/- 2.23 0.320% * 1.0735% (0.38 1.0 10.00 0.02 6.08) = 0.004% HB2 LEU 74 - HA VAL 94 7.97 +/- 2.52 2.237% * 0.1092% (0.38 1.0 1.00 0.02 6.08) = 0.003% HB3 LYS+ 66 - HA ILE 29 10.18 +/- 4.10 0.650% * 0.1975% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HA ILE 29 8.96 +/- 2.86 0.418% * 0.1360% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA ILE 29 11.08 +/- 2.79 0.074% * 0.1281% (0.45 1.0 1.00 0.02 0.11) = 0.000% HB ILE 68 - HA VAL 94 9.98 +/- 2.75 0.087% * 0.0757% (0.26 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 106 - HA ILE 29 16.17 +/- 3.51 0.003% * 1.8727% (0.65 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 12.23 +/- 2.43 0.030% * 0.1962% (0.69 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 106 - HA VAL 94 14.94 +/- 2.65 0.004% * 1.0422% (0.36 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 14.96 +/- 3.28 0.011% * 0.0971% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 94 15.20 +/- 3.37 0.006% * 0.1099% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 14.56 +/- 2.90 0.006% * 0.0954% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA VAL 94 19.63 +/- 3.62 0.001% * 0.0713% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 23.95 +/- 6.91 0.001% * 0.0634% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HA THR 106 21.03 +/- 3.07 0.001% * 0.0673% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 106 23.68 +/- 3.16 0.000% * 0.0977% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 30 chemical-shift based assignments, quality = 0.408, support = 5.33, residual support = 79.6: O QG2 ILE 29 - HA ILE 29 2.41 +/- 0.40 73.891% * 48.4433% (0.40 10.0 5.47 79.56) = 79.651% kept O HG12 ILE 29 - HA ILE 29 3.51 +/- 0.62 18.012% * 50.7576% (0.42 10.0 4.80 79.56) = 20.344% kept QG1 VAL 105 - HA THR 106 4.04 +/- 0.37 4.089% * 0.0299% (0.25 1.0 0.02 19.28) = 0.003% HG LEU 74 - HA ILE 29 10.98 +/- 2.71 1.335% * 0.0347% (0.29 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA ILE 29 8.77 +/- 3.62 0.456% * 0.0484% (0.40 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 6.07 +/- 2.21 1.265% * 0.0107% (0.09 1.0 0.02 57.18) = 0.000% QG2 VAL 73 - HA THR 106 12.24 +/- 3.28 0.287% * 0.0122% (0.10 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 94 8.37 +/- 2.22 0.111% * 0.0255% (0.21 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 94 8.32 +/- 2.23 0.135% * 0.0193% (0.16 1.0 0.02 6.08) = 0.000% HG12 ILE 68 - HA VAL 94 10.17 +/- 3.09 0.092% * 0.0269% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA ILE 29 8.82 +/- 2.43 0.091% * 0.0211% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA ILE 29 10.53 +/- 2.19 0.024% * 0.0502% (0.42 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 10.33 +/- 2.40 0.089% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 11.46 +/- 2.37 0.031% * 0.0291% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 11.24 +/- 3.12 0.040% * 0.0192% (0.16 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 29 12.21 +/- 2.10 0.010% * 0.0459% (0.38 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 15.14 +/- 3.64 0.006% * 0.0473% (0.39 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 13.45 +/- 2.62 0.006% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ILE 29 14.65 +/- 2.85 0.004% * 0.0444% (0.37 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 12.68 +/- 1.80 0.005% * 0.0269% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 17.63 +/- 3.79 0.004% * 0.0279% (0.23 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 16.37 +/- 3.81 0.003% * 0.0307% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 13.54 +/- 2.79 0.006% * 0.0133% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 15.08 +/- 2.58 0.003% * 0.0282% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 14.56 +/- 2.90 0.003% * 0.0219% (0.18 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 20.52 +/- 4.20 0.001% * 0.0321% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 22.15 +/- 4.28 0.000% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 22.76 +/- 4.09 0.000% * 0.0247% (0.21 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 20.66 +/- 2.66 0.000% * 0.0307% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 28.28 +/- 4.59 0.000% * 0.0281% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.212, support = 3.72, residual support = 18.5: O HN LYS+ 60 - HA PRO 59 2.96 +/- 0.48 98.157% * 99.4516% (0.21 10.0 3.72 18.50) = 99.998% kept HN ASN 57 - HA PRO 59 7.10 +/- 0.73 0.905% * 0.1397% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA SER 49 11.20 +/- 3.00 0.614% * 0.0554% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 49 10.01 +/- 2.39 0.248% * 0.0394% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA PRO 59 15.87 +/- 4.28 0.022% * 0.1298% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 49 14.93 +/- 2.71 0.016% * 0.0515% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 18.14 +/- 3.46 0.010% * 0.0302% (0.06 1.0 0.02 0.02) = 0.000% HN SER 69 - HA PRO 59 17.26 +/- 3.61 0.009% * 0.0287% (0.06 1.0 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 15.74 +/- 2.20 0.011% * 0.0114% (0.02 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 25.85 +/- 7.34 0.002% * 0.0325% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 24.72 +/- 6.24 0.002% * 0.0232% (0.05 1.0 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 21.44 +/- 3.18 0.002% * 0.0067% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 20 chemical-shift based assignments, quality = 0.438, support = 5.31, residual support = 22.9: O HN SER 49 - HA SER 49 2.69 +/- 0.23 96.018% * 99.0272% (0.44 10.0 5.31 22.92) = 99.998% kept HN GLY 58 - HA PRO 59 5.17 +/- 0.40 2.416% * 0.0519% (0.23 1.0 0.02 0.74) = 0.001% HN GLY 58 - HA SER 49 10.12 +/- 2.74 0.756% * 0.1008% (0.45 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA SER 49 7.70 +/- 1.81 0.580% * 0.0281% (0.12 1.0 0.02 1.06) = 0.000% HN SER 49 - HA PRO 59 10.51 +/- 2.31 0.100% * 0.0510% (0.23 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA SER 49 11.90 +/- 2.27 0.020% * 0.0975% (0.43 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 59 12.63 +/- 3.25 0.038% * 0.0502% (0.22 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 11.90 +/- 3.23 0.057% * 0.0145% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 26.36 +/- 7.03 0.003% * 0.0502% (0.22 1.0 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 23.89 +/- 6.88 0.004% * 0.0233% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 24.96 +/- 7.67 0.003% * 0.0195% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 22.67 +/- 5.82 0.002% * 0.0253% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 21.83 +/- 2.72 0.001% * 0.0532% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 23.64 +/- 4.36 0.001% * 0.0492% (0.22 1.0 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 25.21 +/- 5.15 0.000% * 0.0453% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 21.74 +/- 4.27 0.001% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 26.61 +/- 3.67 0.000% * 0.0975% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 25.93 +/- 5.26 0.000% * 0.0379% (0.17 1.0 0.02 0.02) = 0.000% HN MET 118 - HA PRO 59 27.77 +/- 6.85 0.000% * 0.0510% (0.23 1.0 0.02 0.02) = 0.000% HN MET 118 - HA SER 49 28.91 +/- 4.00 0.000% * 0.0990% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.236, support = 2.67, residual support = 20.7: O HB2 SER 49 - HA SER 49 2.78 +/- 0.28 95.372% * 29.0883% (0.21 10.0 1.00 2.71 22.92) = 90.336% kept T HA LYS+ 44 - HA SER 49 8.05 +/- 2.26 4.224% * 70.2425% (0.50 1.0 10.00 2.34 0.34) = 9.661% kept T HA LYS+ 44 - HA PRO 59 11.60 +/- 2.82 0.312% * 0.3298% (0.24 1.0 10.00 0.02 0.02) = 0.003% HB2 SER 49 - HA PRO 59 12.08 +/- 3.44 0.075% * 0.0137% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA PRO 59 22.95 +/- 6.32 0.007% * 0.0192% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA SER 49 21.59 +/- 2.88 0.001% * 0.0775% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HA SER 49 18.09 +/- 2.98 0.003% * 0.0264% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA PRO 59 21.31 +/- 4.55 0.001% * 0.0364% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HA PRO 59 22.47 +/- 5.28 0.001% * 0.0361% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA SER 49 22.53 +/- 4.08 0.001% * 0.0409% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HA SER 49 23.05 +/- 3.12 0.001% * 0.0768% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 20.50 +/- 4.58 0.002% * 0.0124% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 48 chemical-shift based assignments, quality = 0.0665, support = 1.7, residual support = 3.8: T HB3 GLU- 45 - HA SER 49 7.01 +/- 1.74 8.258% * 32.4841% (0.07 10.00 0.92 1.06) = 33.331% kept HB3 GLU- 107 - HA THR 106 5.30 +/- 0.39 18.189% * 13.2427% (0.09 1.00 2.62 6.05) = 29.928% kept T HB2 GLU- 45 - HA SER 49 7.42 +/- 1.75 4.671% * 37.1255% (0.04 10.00 1.59 1.06) = 21.546% kept HB VAL 105 - HA THR 106 5.44 +/- 0.49 15.521% * 3.6855% (0.02 1.00 3.25 19.28) = 7.108% kept HB3 LYS+ 110 - HA THR 106 6.24 +/- 1.46 13.299% * 2.5980% (0.09 1.00 0.51 0.02) = 4.293% kept HB VAL 62 - HA SER 49 8.05 +/- 3.96 14.167% * 1.2988% (0.06 1.00 0.39 1.21) = 2.286% kept HB2 LYS+ 44 - HA SER 49 8.54 +/- 2.72 8.519% * 0.7154% (0.05 1.00 0.26 0.34) = 0.757% kept T HB3 GLU- 45 - HA PRO 59 11.76 +/- 4.11 1.380% * 2.2944% (0.21 10.00 0.02 0.02) = 0.393% T HB2 GLU- 45 - HA PRO 59 12.25 +/- 4.00 0.983% * 1.5075% (0.14 10.00 0.02 0.02) = 0.184% HG2 GLU- 64 - HA PRO 59 9.53 +/- 2.57 5.028% * 0.0848% (0.08 1.00 0.02 0.02) = 0.053% HB2 LYS+ 44 - HA PRO 59 11.58 +/- 3.23 2.309% * 0.1805% (0.17 1.00 0.02 0.02) = 0.052% HB VAL 62 - HA PRO 59 9.97 +/- 1.47 0.742% * 0.2156% (0.20 1.00 0.02 0.02) = 0.020% HG3 PRO 86 - HA THR 106 11.43 +/- 2.85 0.935% * 0.0885% (0.08 1.00 0.02 0.02) = 0.010% HB3 PRO 112 - HA THR 106 10.57 +/- 2.95 1.116% * 0.0536% (0.05 1.00 0.02 0.02) = 0.007% HB2 PRO 112 - HA THR 106 10.76 +/- 2.48 0.693% * 0.0618% (0.06 1.00 0.02 0.02) = 0.005% HB3 PRO 31 - HA PRO 59 15.70 +/- 4.80 0.216% * 0.1805% (0.17 1.00 0.02 0.02) = 0.005% HG2 PRO 86 - HA THR 106 11.21 +/- 3.11 2.044% * 0.0157% (0.01 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - HA PRO 59 23.71 +/- 8.41 0.165% * 0.1308% (0.12 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HA THR 106 11.61 +/- 2.82 0.427% * 0.0496% (0.05 1.00 0.02 0.02) = 0.003% HB3 PRO 31 - HA THR 106 17.29 +/- 4.06 0.254% * 0.0740% (0.07 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HA SER 49 10.69 +/- 2.46 0.500% * 0.0262% (0.02 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA PRO 59 21.84 +/- 4.84 0.008% * 1.4159% (0.13 10.00 0.02 0.02) = 0.001% HB2 PRO 112 - HA PRO 59 23.24 +/- 8.49 0.062% * 0.1508% (0.14 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA SER 49 15.33 +/- 2.69 0.148% * 0.0558% (0.05 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA PRO 59 23.63 +/- 7.57 0.020% * 0.2463% (0.23 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HA PRO 59 26.61 +/- 7.78 0.020% * 0.2463% (0.23 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA PRO 59 22.80 +/- 6.25 0.077% * 0.0553% (0.05 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA SER 49 21.43 +/- 3.79 0.009% * 0.4380% (0.04 10.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA THR 106 13.37 +/- 2.25 0.089% * 0.0284% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA THR 106 17.14 +/- 4.19 0.043% * 0.0581% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 24.12 +/- 5.42 0.004% * 0.2156% (0.20 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 49 24.26 +/- 5.93 0.021% * 0.0466% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 49 24.83 +/- 5.85 0.023% * 0.0405% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA PRO 59 25.31 +/- 6.87 0.007% * 0.1210% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 59 20.44 +/- 4.40 0.011% * 0.0691% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA THR 106 25.14 +/- 4.44 0.004% * 0.0941% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 25.09 +/- 5.25 0.005% * 0.0762% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA THR 106 24.90 +/- 4.83 0.005% * 0.0618% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA THR 106 24.13 +/- 3.67 0.003% * 0.0740% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 49 28.13 +/- 5.96 0.002% * 0.0762% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 59 24.23 +/- 5.25 0.004% * 0.0383% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 62 - HA THR 106 27.03 +/- 4.88 0.002% * 0.0885% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 24.81 +/- 2.85 0.002% * 0.0667% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 49 20.45 +/- 2.52 0.006% * 0.0214% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA SER 49 24.07 +/- 4.88 0.005% * 0.0171% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 49 26.09 +/- 4.26 0.002% * 0.0374% (0.03 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA THR 106 27.48 +/- 3.67 0.001% * 0.0348% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA SER 49 24.72 +/- 2.88 0.002% * 0.0119% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 554 (1.96, 4.30, 61.72 ppm): 10 chemical-shift based assignments, quality = 0.0997, support = 0.61, residual support = 0.382: HG3 PRO 104 - HA THR 106 7.90 +/- 0.97 13.853% * 36.1385% (0.12 0.60 0.80) = 36.393% kept HB2 LYS+ 108 - HA THR 106 7.35 +/- 0.50 17.931% * 23.3587% (0.05 1.01 0.24) = 30.447% kept HB3 GLU- 109 - HA THR 106 7.38 +/- 1.61 24.479% * 12.5646% (0.15 0.17 0.02) = 22.359% kept HB2 PRO 116 - HA THR 106 11.05 +/- 2.95 5.981% * 10.3839% (0.02 0.89 0.02) = 4.515% kept HG3 PRO 116 - HA THR 106 11.51 +/- 2.67 3.417% * 13.4714% (0.13 0.20 0.02) = 3.346% kept HB VAL 122 - HA THR 106 9.08 +/- 4.08 25.584% * 1.4534% (0.14 0.02 0.41) = 2.703% kept HG2 PRO 112 - HA THR 106 10.04 +/- 2.77 7.210% * 0.2980% (0.03 0.02 0.02) = 0.156% HG3 PRO 31 - HA THR 106 16.92 +/- 3.84 0.604% * 0.9135% (0.09 0.02 0.02) = 0.040% HB2 GLU- 75 - HA THR 106 17.68 +/- 4.70 0.827% * 0.5652% (0.06 0.02 0.02) = 0.034% HB3 LYS+ 55 - HA THR 106 25.90 +/- 7.35 0.113% * 0.8526% (0.08 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.28 A, kept. Not enough quality. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 0.02, residual support = 0.02: T HG LEU 74 - QG2 VAL 125 16.22 +/- 4.44 37.184% * 97.0772% (0.57 10.00 0.02 0.02) = 95.160% kept HG13 ILE 100 - QG2 VAL 125 14.66 +/- 5.25 62.816% * 2.9228% (0.17 1.00 0.02 0.02) = 4.840% kept Distance limit 5.50 A violated in 20 structures by 7.47 A, eliminated. Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 36 chemical-shift based assignments, quality = 0.109, support = 0.668, residual support = 0.149: QD1 ILE 29 - HA SER 49 7.18 +/- 1.97 19.463% * 6.7371% (0.10 1.00 0.93 0.30) = 41.503% kept T HG3 LYS+ 117 - HA THR 106 12.39 +/- 2.88 1.788% * 39.0057% (0.10 10.00 0.51 0.02) = 22.074% kept T HG2 LYS+ 117 - HA THR 106 12.35 +/- 3.22 1.310% * 43.3444% (0.11 10.00 0.53 0.02) = 17.965% kept QD1 ILE 29 - HA PRO 59 9.05 +/- 2.57 7.881% * 6.1359% (0.18 1.00 0.46 0.11) = 15.306% kept QD1 LEU 90 - HA THR 106 10.22 +/- 3.28 12.050% * 0.3532% (0.05 1.00 0.10 0.02) = 1.347% kept T QD2 LEU 17 - HA THR 106 10.43 +/- 2.57 3.826% * 0.3222% (0.02 10.00 0.02 0.02) = 0.390% HB ILE 101 - HA THR 106 10.90 +/- 3.31 8.734% * 0.1360% (0.09 1.00 0.02 0.02) = 0.376% QG2 ILE 100 - HA PRO 59 13.35 +/- 4.89 6.046% * 0.1421% (0.09 1.00 0.02 0.13) = 0.272% QG2 VAL 122 - HA THR 106 7.95 +/- 3.38 24.949% * 0.0285% (0.02 1.00 0.02 0.41) = 0.225% T QG1 VAL 94 - HA THR 106 13.44 +/- 3.13 1.142% * 0.6110% (0.04 10.00 0.02 0.02) = 0.221% HG2 LYS+ 113 - HA THR 106 12.12 +/- 2.95 4.460% * 0.0730% (0.05 1.00 0.02 0.02) = 0.103% QG2 ILE 100 - HA THR 106 12.11 +/- 2.32 1.658% * 0.0669% (0.04 1.00 0.02 0.02) = 0.035% HG3 LYS+ 113 - HA THR 106 12.35 +/- 2.94 2.367% * 0.0453% (0.03 1.00 0.02 0.02) = 0.034% HB ILE 101 - HA PRO 59 18.38 +/- 5.73 0.348% * 0.2887% (0.19 1.00 0.02 0.02) = 0.032% QG2 ILE 100 - HA SER 49 14.44 +/- 2.92 0.966% * 0.0776% (0.05 1.00 0.02 0.02) = 0.024% HG LEU 74 - HA THR 106 14.56 +/- 2.90 0.798% * 0.0664% (0.04 1.00 0.02 0.02) = 0.017% QD1 ILE 29 - HA THR 106 17.25 +/- 3.83 0.347% * 0.1244% (0.08 1.00 0.02 0.02) = 0.014% QD1 LEU 90 - HA PRO 59 20.28 +/- 4.72 0.215% * 0.1549% (0.10 1.00 0.02 0.02) = 0.011% HG2 LYS+ 113 - HA PRO 59 22.22 +/- 8.69 0.185% * 0.1549% (0.10 1.00 0.02 0.02) = 0.009% HB ILE 101 - HA SER 49 19.07 +/- 3.91 0.155% * 0.1577% (0.10 1.00 0.02 0.02) = 0.008% HG3 LYS+ 113 - HA PRO 59 22.19 +/- 8.61 0.249% * 0.0961% (0.06 1.00 0.02 0.02) = 0.008% HG LEU 74 - HA PRO 59 18.31 +/- 4.72 0.116% * 0.1409% (0.09 1.00 0.02 0.02) = 0.005% QG2 VAL 122 - HA PRO 59 22.79 +/- 6.84 0.243% * 0.0605% (0.04 1.00 0.02 0.02) = 0.005% QG1 VAL 94 - HA PRO 59 17.95 +/- 3.25 0.111% * 0.1297% (0.09 1.00 0.02 0.02) = 0.005% QD2 LEU 17 - HA PRO 59 18.52 +/- 4.10 0.160% * 0.0684% (0.05 1.00 0.02 0.02) = 0.003% HG LEU 74 - HA SER 49 18.36 +/- 2.69 0.129% * 0.0769% (0.05 1.00 0.02 0.02) = 0.003% QG1 VAL 94 - HA SER 49 17.99 +/- 2.55 0.084% * 0.0708% (0.05 1.00 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA PRO 59 29.13 +/- 7.17 0.009% * 0.3269% (0.22 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - HA SER 49 20.49 +/- 3.11 0.033% * 0.0846% (0.06 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA PRO 59 29.15 +/- 6.89 0.007% * 0.3448% (0.23 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HA SER 49 18.53 +/- 2.78 0.067% * 0.0374% (0.02 1.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - HA SER 49 23.29 +/- 6.39 0.022% * 0.0846% (0.06 1.00 0.02 0.02) = 0.001% QG2 VAL 122 - HA SER 49 24.38 +/- 5.63 0.045% * 0.0331% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA SER 49 23.04 +/- 6.57 0.028% * 0.0525% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA SER 49 29.91 +/- 3.86 0.004% * 0.1883% (0.12 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA SER 49 29.84 +/- 3.82 0.004% * 0.1786% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.72 A, kept. Not enough quality. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 30 chemical-shift based assignments, quality = 0.171, support = 1.87, residual support = 17.6: O HG2 PRO 59 - HA PRO 59 3.92 +/- 0.04 31.825% * 74.0651% (0.18 10.0 1.00 0.73) = 71.945% kept QG2 ILE 48 - HA SER 49 3.94 +/- 1.03 39.353% * 23.2349% (0.14 1.0 4.13 61.04) = 27.908% kept QG2 ILE 48 - HA PRO 59 7.87 +/- 2.04 5.843% * 0.5866% (0.14 1.0 0.10 0.02) = 0.105% QG2 ILE 101 - HA THR 106 8.55 +/- 2.93 6.529% * 0.0971% (0.12 1.0 0.02 0.02) = 0.019% HG2 PRO 59 - HA SER 49 10.44 +/- 2.84 2.521% * 0.1473% (0.18 1.0 0.02 0.02) = 0.011% QG1 VAL 62 - HA SER 49 7.27 +/- 3.64 12.305% * 0.0227% (0.03 1.0 0.02 1.21) = 0.009% QG2 ILE 101 - HA PRO 59 15.97 +/- 5.19 0.139% * 0.1285% (0.16 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HA PRO 59 14.48 +/- 3.72 0.138% * 0.1018% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 67 - HA SER 49 13.19 +/- 3.33 0.085% * 0.1470% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA PRO 59 8.86 +/- 1.10 0.462% * 0.0229% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 59 13.65 +/- 3.97 0.201% * 0.0457% (0.06 1.0 0.02 0.02) = 0.000% HG LEU 67 - HA PRO 59 14.50 +/- 3.89 0.048% * 0.1478% (0.18 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 17.63 +/- 4.62 0.082% * 0.0839% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 49 12.12 +/- 2.24 0.082% * 0.0455% (0.06 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 12.76 +/- 2.93 0.134% * 0.0229% (0.03 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HA SER 49 16.42 +/- 3.59 0.019% * 0.1278% (0.16 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 49 13.95 +/- 2.55 0.024% * 0.1012% (0.13 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 11.90 +/- 2.11 0.104% * 0.0227% (0.03 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 13.51 +/- 2.24 0.024% * 0.0769% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA THR 106 14.59 +/- 2.77 0.020% * 0.0679% (0.08 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HA THR 106 24.32 +/- 7.16 0.009% * 0.1119% (0.14 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 15.53 +/- 2.93 0.012% * 0.0634% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA PRO 59 16.71 +/- 3.24 0.008% * 0.0898% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 17.22 +/- 2.86 0.009% * 0.0834% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 16.84 +/- 1.89 0.006% * 0.0893% (0.11 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HA THR 106 20.81 +/- 3.20 0.004% * 0.0855% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 67 - HA THR 106 23.49 +/- 3.40 0.001% * 0.1117% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA THR 106 20.49 +/- 4.06 0.004% * 0.0345% (0.04 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 16.99 +/- 2.51 0.008% * 0.0173% (0.02 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 22.62 +/- 4.27 0.002% * 0.0173% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 0.02, residual support = 0.02: QD1 LEU 23 - QG2 VAL 125 15.61 +/- 5.26 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 5 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: HN LEU 17 - QB ALA 33 11.26 +/- 3.18 27.237% * 33.6585% (0.67 0.02 0.02) = 46.105% kept HN MET 97 - QB ALA 33 11.66 +/- 2.93 13.219% * 32.5551% (0.65 0.02 0.02) = 21.642% kept HN THR 96 - QB ALA 33 10.94 +/- 3.78 30.146% * 11.5067% (0.23 0.02 0.02) = 17.445% kept HN PHE 21 - QB ALA 33 10.94 +/- 1.80 20.755% * 8.4115% (0.17 0.02 0.02) = 8.780% kept HN ARG+ 22 - QB ALA 33 12.64 +/- 2.03 8.643% * 13.8682% (0.28 0.02 0.02) = 6.028% kept Distance limit 5.50 A violated in 15 structures by 2.16 A, eliminated. Peak unassigned. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 3.73, residual support = 14.3: HN PHE 34 - QB ALA 33 3.38 +/- 0.11 94.140% * 94.9090% (0.42 3.73 14.32) = 99.859% kept HN SER 69 - QB ALA 33 10.19 +/- 3.61 2.565% * 3.9951% (0.51 0.13 0.02) = 0.115% HN THR 95 - QB ALA 33 9.72 +/- 3.23 3.176% * 0.7435% (0.61 0.02 0.02) = 0.026% HN VAL 62 - QB ALA 33 16.04 +/- 4.03 0.119% * 0.3524% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 3.72, residual support = 10.4: O HN ALA 33 - QB ALA 33 2.12 +/- 0.14 99.917% * 99.4664% (0.55 10.0 3.72 10.37) = 100.000% kept HN VAL 94 - QB ALA 33 10.84 +/- 3.08 0.047% * 0.0804% (0.44 1.0 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 33 11.00 +/- 3.04 0.025% * 0.1114% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - QB ALA 33 18.99 +/- 4.37 0.004% * 0.1199% (0.66 1.0 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 14.84 +/- 3.51 0.004% * 0.0853% (0.47 1.0 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 13.67 +/- 2.72 0.003% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 119 - QB ALA 33 21.33 +/- 4.69 0.001% * 0.0804% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 120 - QB ALA 33 21.08 +/- 4.65 0.000% * 0.0345% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.49, 1.15, 19.90 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 2.14, residual support = 19.0: HA LYS+ 32 - QB ALA 33 3.96 +/- 0.08 93.691% * 63.0490% (0.25 2.17 19.45) = 97.862% kept HA VAL 73 - QB ALA 33 10.76 +/- 3.36 4.477% * 28.4855% (0.32 0.75 0.02) = 2.113% kept HB THR 46 - QB ALA 33 11.19 +/- 3.46 0.803% * 0.6947% (0.30 0.02 0.02) = 0.009% HA ASN 76 - QB ALA 33 15.50 +/- 4.09 0.206% * 1.5460% (0.66 0.02 0.02) = 0.005% HA ASN 89 - QB ALA 33 12.34 +/- 2.55 0.280% * 0.9590% (0.41 0.02 0.02) = 0.004% HA ALA 103 - QB ALA 33 14.85 +/- 3.97 0.166% * 0.6370% (0.27 0.02 0.02) = 0.002% HA SER 77 - QB ALA 33 16.36 +/- 3.86 0.069% * 1.2942% (0.55 0.02 0.02) = 0.001% HA PRO 86 - QB ALA 33 16.11 +/- 3.79 0.123% * 0.4782% (0.20 0.02 0.02) = 0.001% HA CYS 123 - QB ALA 33 20.31 +/- 4.77 0.021% * 1.4303% (0.61 0.02 0.02) = 0.000% HA ILE 100 - QB ALA 33 14.50 +/- 2.58 0.070% * 0.3864% (0.16 0.02 0.02) = 0.000% HA ILE 101 - QB ALA 33 14.54 +/- 2.65 0.076% * 0.3450% (0.15 0.02 0.02) = 0.000% HA LYS+ 55 - QB ALA 33 18.92 +/- 3.51 0.016% * 0.6947% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.67) kept Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): 11 chemical-shift based assignments, quality = 0.145, support = 0.307, residual support = 0.158: HB3 PRO 35 - QB ALA 33 5.96 +/- 0.67 77.863% * 29.2946% (0.11 0.33 0.17) = 91.512% kept HG2 GLU- 18 - QB ALA 33 10.13 +/- 3.32 16.003% * 11.1379% (0.67 0.02 0.02) = 7.151% kept HB3 GLN 102 - QB ALA 33 14.11 +/- 3.15 1.548% * 7.3507% (0.44 0.02 0.02) = 0.457% HB3 ARG+ 84 - QB ALA 33 15.91 +/- 4.31 1.084% * 6.4332% (0.39 0.02 0.02) = 0.280% HB3 GLU- 56 - QB ALA 33 18.18 +/- 4.57 1.180% * 2.8334% (0.17 0.02 0.02) = 0.134% HB2 LEU 23 - QB ALA 33 14.86 +/- 2.84 1.155% * 2.5298% (0.15 0.02 0.02) = 0.117% HB3 CYS 123 - QB ALA 33 20.74 +/- 5.62 0.245% * 11.1379% (0.67 0.02 0.02) = 0.109% HD3 LYS+ 63 - QB ALA 33 18.47 +/- 4.28 0.484% * 5.0943% (0.31 0.02 0.02) = 0.099% HB3 GLU- 54 - QB ALA 33 19.98 +/- 3.96 0.179% * 7.8053% (0.47 0.02 0.02) = 0.056% HB3 MET 118 - QB ALA 33 20.37 +/- 3.81 0.124% * 9.4911% (0.57 0.02 0.02) = 0.047% HG3 LYS+ 120 - QB ALA 33 21.18 +/- 4.80 0.135% * 6.8919% (0.42 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 2 chemical-shift based assignments, quality = 0.538, support = 0.02, residual support = 0.02: HB ILE 48 - QB ALA 33 13.10 +/- 2.47 67.911% * 66.6708% (0.60 0.02 0.02) = 80.892% kept HB3 GLU- 50 - QB ALA 33 15.68 +/- 4.06 32.089% * 33.3292% (0.30 0.02 0.02) = 19.108% kept Distance limit 5.50 A violated in 20 structures by 6.40 A, eliminated. Peak unassigned. Peak 573 (1.62, 4.25, 61.41 ppm): 11 chemical-shift based assignments, quality = 0.684, support = 0.0526, residual support = 0.0279: HG LEU 23 - HA PRO 59 10.15 +/- 3.17 45.330% * 10.8519% (0.86 0.02 0.02) = 44.592% kept HB3 ARG+ 22 - HA PRO 59 13.24 +/- 3.80 12.176% * 21.8269% (0.22 0.16 0.02) = 24.091% kept HB2 LEU 67 - HA PRO 59 13.51 +/- 3.24 12.820% * 11.1452% (0.89 0.02 0.02) = 12.952% kept HB ILE 100 - HA PRO 59 16.32 +/- 5.69 7.492% * 11.1452% (0.89 0.02 0.13) = 7.570% kept HG3 LYS+ 78 - HA PRO 59 25.93 +/- 7.76 5.009% * 10.3802% (0.83 0.02 0.02) = 4.713% kept HG12 ILE 101 - HA PRO 59 18.36 +/- 5.54 1.885% * 11.1452% (0.89 0.02 0.02) = 1.904% kept HD3 LYS+ 32 - HA PRO 59 16.51 +/- 3.96 5.934% * 3.4707% (0.28 0.02 0.02) = 1.867% kept HB3 MET 97 - HA PRO 59 16.56 +/- 5.54 8.141% * 2.2253% (0.18 0.02 0.02) = 1.642% kept HG3 LYS+ 110 - HA PRO 59 23.70 +/- 6.84 0.487% * 6.3662% (0.51 0.02 0.02) = 0.281% HG2 LYS+ 110 - HA PRO 59 23.77 +/- 7.04 0.420% * 6.8203% (0.54 0.02 0.02) = 0.260% HB3 LEU 17 - HA PRO 59 21.83 +/- 4.37 0.307% * 4.6228% (0.37 0.02 0.02) = 0.129% Distance limit 5.50 A violated in 13 structures by 2.62 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 5 chemical-shift based assignments, quality = 0.193, support = 0.359, residual support = 0.304: T HG LEU 74 - QB ALA 33 11.15 +/- 3.23 27.665% * 88.8723% (0.19 10.00 0.38 0.33) = 91.309% kept QG2 THR 46 - QB ALA 33 9.64 +/- 3.28 41.354% * 2.7681% (0.14 1.00 0.16 0.02) = 4.251% kept QB ALA 103 - QB ALA 33 12.10 +/- 3.03 14.264% * 6.3488% (0.28 1.00 0.18 0.02) = 3.363% kept HB2 LEU 17 - QB ALA 33 12.08 +/- 2.96 15.897% * 1.8136% (0.07 1.00 0.21 0.02) = 1.071% kept HB2 LYS+ 55 - QB ALA 33 18.67 +/- 3.23 0.820% * 0.1972% (0.08 1.00 0.02 0.02) = 0.006% Distance limit 5.35 A violated in 13 structures by 2.09 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.47) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 0.561, residual support = 0.83: QG1 VAL 40 - QB ALA 33 7.65 +/- 3.33 43.949% * 53.5920% (0.29 0.61 0.94) = 83.429% kept HG LEU 74 - QB ALA 33 11.15 +/- 3.23 14.273% * 26.7457% (0.23 0.38 0.33) = 13.522% kept QD1 LEU 90 - QB ALA 33 11.50 +/- 3.14 11.344% * 3.0993% (0.50 0.02 0.02) = 1.245% kept QG2 ILE 100 - QB ALA 33 12.48 +/- 2.18 5.803% * 3.0924% (0.50 0.02 0.02) = 0.636% kept QG2 VAL 47 - QB ALA 33 10.63 +/- 2.34 9.037% * 1.5086% (0.25 0.02 0.02) = 0.483% QG1 VAL 80 - QB ALA 33 14.14 +/- 4.33 8.023% * 0.6900% (0.11 0.02 0.02) = 0.196% HB ILE 101 - QB ALA 33 14.94 +/- 3.45 1.613% * 2.4817% (0.40 0.02 0.02) = 0.142% QG2 VAL 125 - QB ALA 33 16.83 +/- 5.07 2.139% * 1.6306% (0.26 0.02 0.02) = 0.124% QG2 VAL 122 - QB ALA 33 17.34 +/- 3.91 0.768% * 2.5888% (0.42 0.02 0.02) = 0.070% HG3 LYS+ 117 - QB ALA 33 20.59 +/- 5.00 0.854% * 2.0050% (0.33 0.02 0.02) = 0.061% QG1 VAL 122 - QB ALA 33 16.58 +/- 4.27 1.554% * 1.0572% (0.17 0.02 0.02) = 0.058% HG2 LYS+ 117 - QB ALA 33 20.54 +/- 4.78 0.645% * 1.5086% (0.25 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 11 structures by 1.37 A, kept. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 6 chemical-shift based assignments, quality = 0.293, support = 0.562, residual support = 0.749: QG2 VAL 40 - QB ALA 33 7.73 +/- 3.51 43.378% * 62.2469% (0.28 0.67 0.94) = 77.824% kept QD1 ILE 68 - QB ALA 33 8.04 +/- 2.03 34.363% * 17.6833% (0.41 0.13 0.02) = 17.514% kept HG LEU 74 - QB ALA 33 11.15 +/- 3.23 10.288% * 13.4116% (0.11 0.38 0.33) = 3.977% kept HG3 LYS+ 44 - QB ALA 33 10.91 +/- 3.68 7.677% * 1.9953% (0.30 0.02 0.02) = 0.441% HG3 LYS+ 66 - QB ALA 33 13.60 +/- 3.29 1.583% * 3.7173% (0.56 0.02 0.02) = 0.170% HG12 ILE 100 - QB ALA 33 14.01 +/- 2.73 2.711% * 0.9456% (0.14 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 9 structures by 1.15 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 8 chemical-shift based assignments, quality = 0.132, support = 1.35, residual support = 1.24: HN ALA 103 - HB2 SER 88 7.62 +/- 2.09 59.610% * 79.0961% (0.13 1.38 1.27) = 97.764% kept HN GLY 114 - HB2 SER 88 9.93 +/- 2.43 15.801% * 3.5007% (0.40 0.02 0.02) = 1.147% kept HN LYS+ 108 - HB2 SER 88 15.02 +/- 4.08 7.621% * 2.3728% (0.27 0.02 0.02) = 0.375% HN GLU- 109 - HB2 SER 88 14.90 +/- 3.54 3.895% * 4.4108% (0.50 0.02 0.02) = 0.356% HN GLY 71 - HB2 SER 88 17.20 +/- 4.86 10.044% * 1.0108% (0.12 0.02 0.02) = 0.211% HN ASN 76 - HB2 SER 88 15.20 +/- 3.11 1.950% * 2.8093% (0.32 0.02 0.02) = 0.114% HN VAL 99 - HB2 SER 88 15.42 +/- 3.15 0.994% * 1.1422% (0.13 0.02 0.02) = 0.024% HN GLU- 50 - HB2 SER 88 23.29 +/- 4.21 0.085% * 5.6573% (0.65 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 13 structures by 1.76 A, kept. Not enough quality. Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 9 chemical-shift based assignments, quality = 0.0275, support = 1.5, residual support = 2.64: HN VAL 105 - QB ALA 103 4.88 +/- 0.87 59.098% * 43.9817% (0.02 1.71 3.11) = 85.008% kept HN THR 106 - QB ALA 103 6.88 +/- 0.98 13.171% * 23.4536% (0.06 0.31 0.02) = 10.103% kept HN MET 118 - QB ALA 103 8.84 +/- 2.70 5.193% * 23.0770% (0.08 0.23 0.02) = 3.919% kept HN ASP- 115 - QB ALA 103 8.91 +/- 3.61 14.836% * 1.3316% (0.05 0.02 0.02) = 0.646% kept HN LYS+ 81 - QB ALA 103 11.76 +/- 3.25 2.347% * 2.0177% (0.08 0.02 0.02) = 0.155% HN SER 49 - QB ALA 103 17.21 +/- 3.70 1.681% * 1.6483% (0.07 0.02 0.02) = 0.091% HN VAL 94 - QB ALA 103 10.48 +/- 2.16 3.474% * 0.5723% (0.02 0.02 0.02) = 0.065% HN LEU 67 - QB ALA 103 15.68 +/- 2.74 0.137% * 2.0177% (0.08 0.02 0.02) = 0.009% HN GLY 58 - QB ALA 103 18.63 +/- 4.95 0.062% * 1.9002% (0.08 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 587 (4.26, 1.35, 19.48 ppm): 17 chemical-shift based assignments, quality = 0.0671, support = 6.01, residual support = 58.4: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 46.360% * 83.6574% (0.07 6.22 60.59) = 96.456% kept HA SER 85 - QB ALA 103 5.75 +/- 2.63 22.429% * 2.7859% (0.05 0.31 0.02) = 1.554% kept HA GLU- 75 - QB ALA 103 9.80 +/- 3.65 6.175% * 8.3886% (0.07 0.58 0.02) = 1.288% kept HA GLU- 18 - QB ALA 103 6.71 +/- 2.60 9.398% * 2.0486% (0.01 0.78 0.69) = 0.479% HA2 GLY 114 - QB ALA 103 8.53 +/- 3.73 7.375% * 1.0945% (0.07 0.08 0.02) = 0.201% HA THR 106 - QB ALA 103 7.43 +/- 1.44 4.451% * 0.0524% (0.01 0.02 0.02) = 0.006% HA ARG+ 84 - QB ALA 103 8.26 +/- 2.77 0.731% * 0.2171% (0.05 0.02 0.02) = 0.004% HA VAL 73 - QB ALA 103 9.58 +/- 1.88 0.913% * 0.1660% (0.04 0.02 0.02) = 0.004% HA ALA 91 - QB ALA 103 8.22 +/- 1.17 0.888% * 0.1692% (0.04 0.02 0.02) = 0.004% HA PRO 52 - QB ALA 103 20.31 +/- 4.77 0.385% * 0.1813% (0.05 0.02 0.02) = 0.002% HA LYS+ 108 - QB ALA 103 11.35 +/- 2.19 0.274% * 0.2171% (0.05 0.02 0.02) = 0.001% HA SER 49 - QB ALA 103 18.31 +/- 3.95 0.408% * 0.0592% (0.01 0.02 0.02) = 0.001% HD3 PRO 59 - QB ALA 103 17.29 +/- 5.05 0.102% * 0.1813% (0.05 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 103 17.88 +/- 5.20 0.036% * 0.2053% (0.05 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 103 20.25 +/- 5.05 0.021% * 0.2963% (0.07 0.02 0.02) = 0.000% HA VAL 65 - QB ALA 103 18.46 +/- 3.26 0.018% * 0.2053% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 103 20.99 +/- 5.50 0.034% * 0.0745% (0.02 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.04 A, kept. Peak 588 (4.13, 4.13, 60.97 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.47) kept Peak 608 (1.38, 4.28, 61.15 ppm): 10 chemical-shift based assignments, quality = 0.0681, support = 0.02, residual support = 0.02: QG2 THR 39 - HA PRO 59 14.87 +/- 4.14 26.132% * 15.3659% (0.08 0.02 0.02) = 38.550% kept HB3 LYS+ 20 - HA PRO 59 14.90 +/- 4.64 9.456% * 14.9616% (0.08 0.02 0.02) = 13.582% kept HB2 LYS+ 20 - HA PRO 59 14.97 +/- 4.72 8.389% * 14.9616% (0.08 0.02 0.02) = 12.049% kept HG3 ARG+ 22 - HA PRO 59 13.92 +/- 3.44 15.737% * 6.3735% (0.03 0.02 0.02) = 9.629% kept HD3 LYS+ 20 - HA PRO 59 14.81 +/- 5.09 12.030% * 7.5462% (0.04 0.02 0.02) = 8.716% kept HG2 LYS+ 78 - HA PRO 59 26.00 +/- 7.46 5.890% * 15.1962% (0.08 0.02 0.02) = 8.593% kept HG3 LYS+ 20 - HA PRO 59 14.54 +/- 5.31 15.677% * 2.7151% (0.01 0.02 0.02) = 4.086% kept QB ALA 91 - HA PRO 59 19.26 +/- 3.76 2.026% * 9.4031% (0.05 0.02 0.02) = 1.829% kept HG LEU 74 - HA PRO 59 18.31 +/- 4.72 2.037% * 7.6583% (0.04 0.02 0.02) = 1.498% kept HG13 ILE 19 - HA PRO 59 17.88 +/- 4.45 2.627% * 5.8185% (0.03 0.02 0.02) = 1.468% kept Distance limit 5.50 A violated in 16 structures by 3.52 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 12 chemical-shift based assignments, quality = 0.428, support = 0.464, residual support = 0.297: QD2 LEU 90 - HB2 SER 88 6.36 +/- 1.91 31.332% * 29.1061% (0.39 0.53 0.32) = 48.704% kept QD2 LEU 17 - HB2 SER 88 6.46 +/- 1.95 28.813% * 28.0726% (0.47 0.43 0.32) = 43.199% kept QG1 VAL 94 - HB2 SER 88 10.75 +/- 2.32 3.253% * 28.4798% (0.60 0.34 0.02) = 4.948% kept HB ILE 101 - HB2 SER 88 10.99 +/- 2.93 4.758% * 5.9352% (0.18 0.24 0.02) = 1.508% kept HG2 LYS+ 117 - HB2 SER 88 10.32 +/- 3.74 10.116% * 1.0232% (0.37 0.02 0.02) = 0.553% kept HG2 LYS+ 113 - HB2 SER 88 11.35 +/- 3.11 3.146% * 1.7442% (0.62 0.02 0.02) = 0.293% HG3 LYS+ 113 - HB2 SER 88 11.40 +/- 3.45 2.924% * 1.5096% (0.54 0.02 0.02) = 0.236% HG3 LYS+ 117 - HB2 SER 88 10.49 +/- 3.50 5.735% * 0.7430% (0.27 0.02 0.02) = 0.228% QD1 ILE 29 - HB2 SER 88 15.06 +/- 3.24 1.356% * 1.7442% (0.62 0.02 0.02) = 0.126% QB ALA 93 - HB2 SER 88 10.82 +/- 2.15 5.695% * 0.3577% (0.13 0.02 0.02) = 0.109% QD2 LEU 67 - HB2 SER 88 15.82 +/- 3.79 1.880% * 0.6165% (0.22 0.02 0.02) = 0.062% HG LEU 74 - HB2 SER 88 11.45 +/- 2.45 0.992% * 0.6680% (0.24 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 2 structures by 0.28 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 15 chemical-shift based assignments, quality = 0.866, support = 3.19, residual support = 10.2: HN GLY 92 - QB ALA 91 2.56 +/- 0.65 87.916% * 89.3349% (0.87 3.21 10.23) = 99.397% kept HN GLU- 18 - QB ALA 91 5.71 +/- 2.08 4.908% * 9.3561% (0.74 0.39 0.12) = 0.581% kept HN LEU 74 - QB ALA 91 6.18 +/- 2.02 4.836% * 0.1755% (0.27 0.02 0.02) = 0.011% HN LYS+ 113 - QB ALA 91 11.19 +/- 2.77 2.154% * 0.3905% (0.61 0.02 0.02) = 0.011% HN GLU- 107 - QB ALA 91 12.31 +/- 3.24 0.053% * 0.4748% (0.74 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 37 16.32 +/- 3.27 0.027% * 0.0365% (0.06 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 42 14.60 +/- 2.34 0.022% * 0.0303% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 42 12.62 +/- 2.66 0.044% * 0.0112% (0.02 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 14.51 +/- 2.83 0.022% * 0.0115% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 37 15.96 +/- 2.90 0.008% * 0.0311% (0.05 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 42 15.70 +/- 2.33 0.005% * 0.0356% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 42 19.14 +/- 3.48 0.003% * 0.0249% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 21.59 +/- 3.31 0.001% * 0.0303% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 37 21.16 +/- 3.04 0.001% * 0.0256% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 37 23.08 +/- 4.46 0.001% * 0.0311% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 3.13, residual support = 7.41: O HN ALA 91 - QB ALA 91 2.80 +/- 0.36 98.462% * 99.7779% (0.89 10.0 3.13 7.41) = 99.999% kept HN ASN 89 - QB ALA 91 6.26 +/- 0.83 1.245% * 0.0612% (0.54 1.0 0.02 6.56) = 0.001% HN ASN 76 - QB ALA 91 9.81 +/- 2.68 0.226% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 99 - QB ALA 91 11.70 +/- 2.24 0.052% * 0.0444% (0.40 1.0 0.02 0.02) = 0.000% HN ASP- 28 - QB ALA 91 14.97 +/- 2.75 0.015% * 0.0998% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 3.62, residual support = 13.8: O HN ALA 37 - QB ALA 37 2.71 +/- 0.30 99.967% * 99.7116% (0.43 10.0 3.62 13.80) = 100.000% kept HN THR 46 - QB ALA 37 12.95 +/- 1.83 0.015% * 0.0467% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 87 - QB ALA 37 20.31 +/- 4.26 0.014% * 0.0425% (0.18 1.0 0.02 0.02) = 0.000% HN SER 124 - QB ALA 37 24.68 +/- 4.84 0.002% * 0.1040% (0.45 1.0 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 37 24.38 +/- 5.05 0.001% * 0.0952% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 1.81, residual support = 13.8: O T HA ALA 37 - QB ALA 37 2.13 +/- 0.01 98.208% * 99.1424% (0.39 10.0 10.00 1.81 13.80) = 99.999% kept HA THR 38 - QB ALA 37 4.17 +/- 0.15 1.783% * 0.0718% (0.29 1.0 1.00 0.02 7.68) = 0.001% HA VAL 73 - QB ALA 37 14.11 +/- 2.69 0.003% * 0.1336% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QB ALA 37 19.41 +/- 3.93 0.001% * 0.1318% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 37 18.03 +/- 4.28 0.001% * 0.0883% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QB ALA 37 17.49 +/- 2.89 0.001% * 0.1027% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 19.04 +/- 3.13 0.001% * 0.0340% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 37 19.50 +/- 2.96 0.000% * 0.1292% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 21.10 +/- 3.85 0.001% * 0.0380% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 21.87 +/- 3.85 0.000% * 0.1043% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QB ALA 37 24.99 +/- 4.98 0.000% * 0.0239% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 14 chemical-shift based assignments, quality = 0.881, support = 4.65, residual support = 5.76: HA ASN 89 - QB ALA 91 5.35 +/- 0.79 29.184% * 84.7843% (0.90 1.00 5.24 6.56) = 87.623% kept HA GLU- 18 - QB ALA 91 5.67 +/- 2.43 39.695% * 6.8818% (0.85 1.00 0.45 0.12) = 9.674% kept HA VAL 73 - QB ALA 91 6.12 +/- 1.72 23.715% * 3.1690% (0.43 1.00 0.41 0.02) = 2.661% kept HA GLU- 75 - QB ALA 91 8.80 +/- 2.39 3.919% * 0.0980% (0.27 1.00 0.02 0.02) = 0.014% HA LYS+ 110 - QB ALA 91 12.47 +/- 3.42 2.208% * 0.1715% (0.48 1.00 0.02 0.02) = 0.013% HA2 GLY 114 - QB ALA 91 11.51 +/- 2.71 0.845% * 0.2138% (0.59 1.00 0.02 0.02) = 0.006% T HA PRO 59 - QB ALA 91 19.26 +/- 3.76 0.049% * 3.1608% (0.88 10.00 0.02 0.02) = 0.005% HA LYS+ 108 - QB ALA 91 14.57 +/- 2.89 0.179% * 0.3057% (0.85 1.00 0.02 0.02) = 0.002% HA ALA 42 - QB ALA 91 16.90 +/- 2.03 0.043% * 0.1854% (0.51 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 91 15.40 +/- 2.68 0.111% * 0.0507% (0.14 1.00 0.02 0.02) = 0.000% HA SER 49 - QB ALA 91 19.49 +/- 1.88 0.017% * 0.3161% (0.88 1.00 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 91 19.09 +/- 2.14 0.020% * 0.1580% (0.44 1.00 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 91 23.40 +/- 3.19 0.007% * 0.3334% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 91 22.09 +/- 2.90 0.009% * 0.1715% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.02 A, kept. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 0.02, residual support = 0.02: T QD1 ILE 48 - HB3 SER 88 17.68 +/- 2.56 55.657% * 87.0650% (0.18 10.00 0.02 0.02) = 94.565% kept HG12 ILE 48 - HB3 SER 88 21.00 +/- 3.18 20.318% * 8.7065% (0.18 1.00 0.02 0.02) = 3.452% kept HG13 ILE 48 - HB3 SER 88 20.57 +/- 3.71 24.025% * 4.2285% (0.09 1.00 0.02 0.02) = 1.983% kept Distance limit 5.50 A violated in 20 structures by 10.52 A, eliminated. Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 3.2, residual support = 11.7: O HN ALA 103 - QB ALA 103 2.62 +/- 0.44 99.862% * 99.7607% (0.28 10.0 3.20 11.66) = 100.000% kept HN LYS+ 108 - QB ALA 103 10.93 +/- 1.89 0.058% * 0.0867% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 103 11.06 +/- 2.16 0.065% * 0.0526% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 71 - QB ALA 103 13.91 +/- 2.40 0.015% * 0.1000% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 10 chemical-shift based assignments, quality = 0.0924, support = 1.23, residual support = 1.32: HN VAL 105 - HB3 SER 88 8.19 +/- 2.41 38.648% * 51.9319% (0.10 1.31 1.72) = 75.078% kept HN THR 106 - HB3 SER 88 9.90 +/- 3.40 18.677% * 27.5731% (0.06 1.23 0.14) = 19.264% kept HN VAL 94 - HB3 SER 88 12.33 +/- 2.40 9.116% * 13.4984% (0.11 0.32 0.02) = 4.603% kept HN MET 118 - HB3 SER 88 10.20 +/- 3.12 13.759% * 1.2106% (0.15 0.02 0.02) = 0.623% kept HN ASP- 115 - HB3 SER 88 10.63 +/- 2.63 13.948% * 0.3646% (0.05 0.02 0.02) = 0.190% HN LYS+ 81 - HB3 SER 88 15.70 +/- 1.95 2.288% * 1.1761% (0.15 0.02 0.02) = 0.101% HN LEU 67 - HB3 SER 88 19.30 +/- 4.39 1.689% * 1.1761% (0.15 0.02 0.02) = 0.074% HN SER 49 - HB3 SER 88 21.75 +/- 3.64 0.625% * 1.3114% (0.17 0.02 0.02) = 0.031% HN GLY 58 - HB3 SER 88 23.44 +/- 4.62 0.466% * 1.2656% (0.16 0.02 0.02) = 0.022% HN GLU- 45 - HB3 SER 88 20.67 +/- 3.74 0.783% * 0.4922% (0.06 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 12 structures by 1.58 A, kept. Not enough quality. Peak unassigned. Peak 718 (8.26, 3.69, 59.69 ppm): 9 chemical-shift based assignments, quality = 0.243, support = 2.91, residual support = 8.33: O HN LYS+ 81 - HA LYS+ 81 2.78 +/- 0.06 99.803% * 99.1196% (0.24 10.0 2.91 8.33) = 100.000% kept HN THR 106 - HA LYS+ 81 15.87 +/- 3.97 0.119% * 0.2134% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA LYS+ 81 13.42 +/- 4.21 0.050% * 0.2191% (0.54 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA LYS+ 81 12.66 +/- 1.71 0.018% * 0.0991% (0.24 1.0 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 81 15.77 +/- 3.11 0.007% * 0.0909% (0.22 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 81 21.72 +/- 4.08 0.001% * 0.0991% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 21.28 +/- 4.94 0.003% * 0.0341% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 27.45 +/- 5.83 0.000% * 0.0754% (0.18 1.0 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 25.46 +/- 3.34 0.000% * 0.0492% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 7 chemical-shift based assignments, quality = 0.15, support = 6.16, residual support = 60.0: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 74.091% * 92.2066% (0.15 6.22 60.59) = 99.020% kept HA LEU 17 - QB ALA 103 6.29 +/- 2.30 17.810% * 2.7662% (0.16 0.17 0.02) = 0.714% kept HB THR 46 - QB ALA 103 16.14 +/- 4.51 4.419% * 3.9414% (0.07 0.60 0.02) = 0.252% HA THR 79 - QB ALA 103 13.01 +/- 3.37 1.112% * 0.3006% (0.15 0.02 0.02) = 0.005% HA LYS+ 78 - QB ALA 103 14.39 +/- 3.25 0.581% * 0.5125% (0.26 0.02 0.02) = 0.004% HA VAL 73 - QB ALA 103 9.58 +/- 1.88 1.968% * 0.1402% (0.07 0.02 0.02) = 0.004% HA LYS+ 55 - QB ALA 103 20.23 +/- 4.94 0.020% * 0.1324% (0.07 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.06 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.15) kept Peak 723 (3.76, 1.30, 18.20 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 3.15, residual support = 14.6: T HD3 PRO 104 - QB ALA 103 2.86 +/- 0.87 77.951% * 75.3978% (0.20 10.00 2.87 10.46) = 91.732% kept HA ASN 89 - QB ALA 103 3.95 +/- 0.88 21.751% * 24.3539% (0.21 1.00 6.22 60.59) = 8.268% kept HB3 SER 27 - QB ALA 103 14.69 +/- 4.34 0.077% * 0.0967% (0.26 1.00 0.02 0.02) = 0.000% HA ILE 48 - QB ALA 103 16.88 +/- 3.30 0.042% * 0.0869% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 103 15.85 +/- 3.26 0.140% * 0.0204% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 43 - QB ALA 103 15.08 +/- 2.99 0.038% * 0.0442% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.18) kept Peak 725 (3.61, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.0816, support = 3.14, residual support = 17.3: T HD2 PRO 104 - QB ALA 103 2.74 +/- 0.94 81.922% * 57.2501% (0.07 10.00 2.66 10.46) = 86.414% kept HA ASN 89 - QB ALA 103 3.95 +/- 0.88 17.381% * 42.4179% (0.16 1.00 6.22 60.59) = 13.584% kept HD2 PRO 112 - QB ALA 103 8.73 +/- 2.72 0.679% * 0.1393% (0.17 1.00 0.02 0.02) = 0.002% HA ILE 48 - QB ALA 103 16.88 +/- 3.30 0.018% * 0.1928% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 13 chemical-shift based assignments, quality = 0.164, support = 2.67, residual support = 6.53: HG3 PRO 86 - HB3 SER 88 6.68 +/- 1.42 55.007% * 95.5879% (0.16 2.67 6.54) = 99.829% kept HB3 LYS+ 110 - HB3 SER 88 11.72 +/- 3.52 3.983% * 0.5777% (0.13 0.02 0.02) = 0.044% HB3 LYS+ 120 - HB3 SER 88 12.21 +/- 4.69 13.074% * 0.1166% (0.03 0.02 0.02) = 0.029% HB2 PRO 112 - HB3 SER 88 11.30 +/- 3.74 10.820% * 0.1324% (0.03 0.02 0.02) = 0.027% HB3 GLU- 107 - HB3 SER 88 14.80 +/- 3.63 2.220% * 0.4585% (0.11 0.02 0.02) = 0.019% HB3 PRO 112 - HB3 SER 88 11.87 +/- 4.15 9.069% * 0.1023% (0.02 0.02 0.02) = 0.018% HB3 GLU- 75 - HB3 SER 88 14.30 +/- 3.12 1.486% * 0.5335% (0.12 0.02 0.02) = 0.015% HB3 PRO 31 - HB3 SER 88 13.37 +/- 2.79 3.604% * 0.1885% (0.04 0.02 0.02) = 0.013% HB2 GLU- 45 - HB3 SER 88 21.83 +/- 4.59 0.201% * 0.7493% (0.17 0.02 0.02) = 0.003% HB3 GLU- 45 - HB3 SER 88 22.08 +/- 4.37 0.177% * 0.3389% (0.08 0.02 0.02) = 0.001% HB2 LYS+ 44 - HB3 SER 88 20.52 +/- 3.99 0.274% * 0.1885% (0.04 0.02 0.02) = 0.001% HB VAL 62 - HB3 SER 88 24.50 +/- 4.00 0.042% * 0.7151% (0.16 0.02 0.02) = 0.001% HG3 ARG+ 53 - HB3 SER 88 25.87 +/- 5.00 0.043% * 0.3108% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 13 structures by 1.38 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 6 chemical-shift based assignments, quality = 0.207, support = 3.44, residual support = 6.68: HG3 ARG+ 84 - HA LYS+ 81 3.54 +/- 1.20 96.580% * 96.6096% (0.21 3.44 6.68) = 99.964% kept HB3 MET 126 - HA LYS+ 81 20.10 +/- 7.60 3.207% * 1.0103% (0.37 0.02 0.02) = 0.035% HB VAL 99 - HA LYS+ 81 17.44 +/- 4.42 0.141% * 0.8921% (0.33 0.02 0.02) = 0.001% HB3 MET 97 - HA LYS+ 81 18.05 +/- 3.00 0.031% * 0.3296% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA LYS+ 81 20.15 +/- 3.83 0.038% * 0.2663% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 81 28.64 +/- 5.59 0.002% * 0.8921% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 5 chemical-shift based assignments, quality = 0.322, support = 0.02, residual support = 0.02: T QB ALA 103 - HA LYS+ 81 10.95 +/- 3.27 45.975% * 85.1711% (0.33 10.00 0.02 0.02) = 95.006% kept HG LEU 74 - HA LYS+ 81 11.91 +/- 2.27 25.510% * 5.7425% (0.22 1.00 0.02 0.02) = 3.554% kept HB2 LEU 17 - HA LYS+ 81 12.72 +/- 3.78 26.539% * 1.9131% (0.07 1.00 0.02 0.02) = 1.232% kept QG2 THR 46 - HA LYS+ 81 20.29 +/- 3.98 1.777% * 4.5210% (0.17 1.00 0.02 0.02) = 0.195% HB2 LYS+ 55 - HA LYS+ 81 29.11 +/- 5.27 0.198% * 2.6523% (0.10 1.00 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 18 structures by 3.16 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.28) kept Peak 746 (8.91, 0.71, 17.81 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.7, residual support = 31.3: HN GLN 102 - QG2 ILE 101 3.25 +/- 0.63 98.550% * 99.8851% (0.41 5.70 31.33) = 99.999% kept HN PHE 21 - QG2 ILE 101 9.01 +/- 2.60 1.437% * 0.0648% (0.08 0.02 0.02) = 0.001% HN ASP- 36 - QG2 ILE 101 18.55 +/- 4.11 0.013% * 0.0501% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: HN LYS+ 32 - QG2 ILE 101 11.77 +/- 3.13 62.202% * 33.2733% (0.20 0.02 0.02) = 61.307% kept HN LYS+ 60 - QG2 ILE 101 15.67 +/- 5.32 25.078% * 37.0186% (0.22 0.02 0.02) = 27.499% kept HN ASN 57 - QG2 ILE 101 17.35 +/- 4.85 12.720% * 29.7081% (0.18 0.02 0.02) = 11.194% kept Distance limit 5.50 A violated in 19 structures by 4.86 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 3.87, residual support = 13.3: HN ILE 101 - QG2 ILE 100 3.24 +/- 0.74 98.877% * 98.5270% (0.67 3.87 13.32) = 99.994% kept HN VAL 62 - QG2 ILE 100 14.56 +/- 3.93 0.774% * 0.5571% (0.73 0.02 0.02) = 0.004% HN PHE 34 - QG2 ILE 100 14.18 +/- 2.96 0.220% * 0.4315% (0.57 0.02 0.02) = 0.001% HN GLU- 56 - QG2 ILE 100 15.01 +/- 4.40 0.129% * 0.4843% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.0908, support = 2.46, residual support = 2.85: HN ALA 103 - QG2 ILE 101 5.38 +/- 0.97 89.789% * 98.7286% (0.09 2.46 2.85) = 99.948% kept HN LYS+ 108 - QG2 ILE 101 11.18 +/- 3.70 9.055% * 0.3990% (0.05 0.02 0.02) = 0.041% HN GLY 71 - QG2 ILE 101 14.27 +/- 2.71 1.156% * 0.8724% (0.10 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 4 structures by 0.34 A, kept. Not enough quality. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 5 chemical-shift based assignments, quality = 0.0937, support = 4.95, residual support = 22.0: O HN SER 88 - HA SER 88 2.73 +/- 0.20 99.223% * 99.1670% (0.09 10.0 4.95 21.99) = 99.998% kept HN CYS 121 - HA SER 88 10.67 +/- 3.86 0.504% * 0.2333% (0.22 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA SER 88 11.46 +/- 3.79 0.165% * 0.3101% (0.29 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HA SER 88 12.39 +/- 3.03 0.052% * 0.2333% (0.22 1.0 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 19.40 +/- 5.50 0.057% * 0.0563% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 2 chemical-shift based assignments, quality = 0.12, support = 0.02, residual support = 0.02: HN LYS+ 72 - QG2 ILE 101 13.06 +/- 2.67 67.833% * 48.3894% (0.12 0.02 0.02) = 66.411% kept HN LEU 43 - QG2 ILE 101 15.39 +/- 3.49 32.167% * 51.6106% (0.12 0.02 0.02) = 33.589% kept Distance limit 5.50 A violated in 19 structures by 6.59 A, eliminated. Peak unassigned. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 2 chemical-shift based assignments, quality = 0.117, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 13.59 +/- 2.99 59.731% * 73.1495% (0.13 0.02 0.02) = 80.162% kept HA PHE 34 - QG2 ILE 101 15.04 +/- 3.17 40.269% * 26.8505% (0.05 0.02 0.02) = 19.838% kept Distance limit 5.47 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 1 chemical-shift based assignment, quality = 0.0827, support = 0.02, residual support = 0.125: HA HIS+ 98 - QG2 ILE 101 9.21 +/- 1.35 100.000% *100.0000% (0.08 0.02 0.13) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 3.72 A, eliminated. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.46, residual support = 22.3: T HA ASN 89 - HA SER 88 4.63 +/- 0.35 75.893% * 95.8656% (0.48 10.00 4.50 22.47) = 99.056% kept HA LEU 17 - HA SER 88 6.98 +/- 2.06 18.246% * 3.7855% (0.88 1.00 0.43 0.32) = 0.940% kept HA LYS+ 72 - HA SER 88 14.13 +/- 4.02 5.034% * 0.0442% (0.22 1.00 0.02 0.02) = 0.003% HA VAL 73 - HA SER 88 11.92 +/- 2.29 0.746% * 0.0376% (0.19 1.00 0.02 0.02) = 0.000% HA THR 79 - HA SER 88 16.74 +/- 2.07 0.058% * 0.1738% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 78 - HA SER 88 18.88 +/- 1.84 0.023% * 0.0933% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 757 (4.47, 0.86, 17.88 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 2.56, residual support = 22.3: O HA ILE 100 - QG2 ILE 100 2.31 +/- 0.29 92.541% * 99.1154% (0.64 10.0 2.56 22.29) = 99.994% kept HA ILE 101 - QG2 ILE 100 4.72 +/- 0.77 4.424% * 0.0942% (0.61 1.0 0.02 13.32) = 0.005% HA VAL 99 - QG2 ILE 100 4.71 +/- 0.66 2.348% * 0.0487% (0.31 1.0 0.02 15.08) = 0.001% HA ASN 76 - QG2 ILE 100 10.69 +/- 4.06 0.230% * 0.0787% (0.51 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 ILE 100 8.66 +/- 1.86 0.100% * 0.0828% (0.53 1.0 0.02 0.48) = 0.000% HA SER 77 - QG2 ILE 100 12.48 +/- 4.74 0.169% * 0.0400% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 73 - QG2 ILE 100 9.69 +/- 2.60 0.078% * 0.0744% (0.48 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 ILE 100 8.96 +/- 0.81 0.038% * 0.1197% (0.77 1.0 0.02 0.02) = 0.000% HA PRO 86 - QG2 ILE 100 11.34 +/- 2.99 0.028% * 0.1083% (0.70 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 100 11.79 +/- 2.37 0.025% * 0.1163% (0.75 1.0 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 100 14.71 +/- 3.55 0.010% * 0.0682% (0.44 1.0 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 14.11 +/- 3.58 0.009% * 0.0533% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 1 diagonal assignment: HA SER 88 - HA SER 88 (0.41) kept Peak 759 (4.24, 0.71, 17.84 ppm): 15 chemical-shift based assignments, quality = 0.305, support = 1.2, residual support = 2.43: T HA LYS+ 110 - QG2 ILE 101 9.33 +/- 4.29 21.370% * 18.4709% (0.19 10.00 0.96 1.47) = 40.763% kept T HA GLU- 18 - QG2 ILE 101 7.86 +/- 1.61 9.757% * 28.7834% (0.39 10.00 0.73 0.73) = 29.002% kept HA ASN 89 - QG2 ILE 101 7.10 +/- 1.69 16.566% * 10.7269% (0.47 1.00 2.28 6.34) = 18.352% kept T HA VAL 73 - QG2 ILE 101 10.41 +/- 2.88 1.659% * 36.6993% (0.24 10.00 1.56 0.23) = 6.288% kept HA GLU- 75 - QG2 ILE 101 9.98 +/- 5.11 17.056% * 2.9415% (0.19 1.00 1.52 8.54) = 5.181% kept T HA PRO 59 - QG2 ILE 101 15.97 +/- 5.19 1.370% * 0.9941% (0.50 10.00 0.02 0.02) = 0.141% HA2 GLY 114 - QG2 ILE 101 10.05 +/- 3.70 10.963% * 0.0748% (0.37 1.00 0.02 0.02) = 0.085% T HA LYS+ 44 - QG2 ILE 101 14.46 +/- 4.14 5.256% * 0.1416% (0.07 10.00 0.02 0.02) = 0.077% HA LYS+ 108 - QG2 ILE 101 11.41 +/- 4.26 6.922% * 0.0974% (0.49 1.00 0.02 0.02) = 0.070% T HA SER 49 - QG2 ILE 101 16.42 +/- 3.59 0.174% * 0.8248% (0.41 10.00 0.02 0.02) = 0.015% HA GLU- 54 - QG2 ILE 101 18.60 +/- 5.52 1.311% * 0.0894% (0.45 1.00 0.02 0.02) = 0.012% HA ARG+ 84 - QG2 ILE 101 10.27 +/- 2.77 6.939% * 0.0159% (0.08 1.00 0.02 0.02) = 0.011% HA GLU- 56 - QG2 ILE 101 17.97 +/- 4.69 0.436% * 0.0625% (0.31 1.00 0.02 0.02) = 0.003% HB3 SER 49 - QG2 ILE 101 16.60 +/- 3.39 0.141% * 0.0351% (0.18 1.00 0.02 0.02) = 0.001% HA ALA 42 - QG2 ILE 101 16.77 +/- 3.48 0.080% * 0.0423% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.21 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.185, support = 2.1, residual support = 5.63: HA ASN 89 - QG2 ILE 101 7.10 +/- 1.69 58.834% * 74.6444% (0.19 1.00 2.28 6.34) = 88.806% kept HB2 SER 88 - QG2 ILE 101 9.07 +/- 2.44 24.310% * 21.7839% (0.16 1.00 0.78 0.02) = 10.709% kept T HA LYS+ 44 - QG2 ILE 101 14.46 +/- 4.14 7.249% * 2.8878% (0.08 10.00 0.02 0.02) = 0.423% HD2 PRO 59 - QG2 ILE 101 15.40 +/- 4.87 6.521% * 0.2762% (0.08 1.00 0.02 0.02) = 0.036% HA2 GLY 71 - QG2 ILE 101 14.66 +/- 3.02 3.086% * 0.4076% (0.12 1.00 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 10 structures by 1.36 A, kept. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): 8 chemical-shift based assignments, quality = 0.08, support = 2.22, residual support = 6.19: HA ASN 89 - QG2 ILE 101 7.10 +/- 1.69 56.383% * 71.4549% (0.08 1.00 2.28 6.34) = 97.672% kept T HA1 GLY 71 - QG2 ILE 101 14.31 +/- 2.98 2.162% * 14.8247% (0.19 10.00 0.02 0.02) = 0.777% kept HD3 PRO 31 - QG2 ILE 101 10.07 +/- 3.46 18.403% * 1.4467% (0.18 1.00 0.02 0.02) = 0.645% kept HA VAL 80 - QG2 ILE 101 11.67 +/- 4.36 14.373% * 1.4055% (0.18 1.00 0.02 0.02) = 0.490% T HA VAL 62 - QG2 ILE 101 16.70 +/- 4.05 1.531% * 6.4428% (0.08 10.00 0.02 0.02) = 0.239% T HA ILE 48 - QG2 ILE 101 14.91 +/- 3.36 1.515% * 3.9715% (0.05 10.00 0.02 0.02) = 0.146% HB2 SER 69 - QG2 ILE 101 14.71 +/- 3.52 3.082% * 0.2121% (0.03 1.00 0.02 0.02) = 0.016% HB THR 79 - QG2 ILE 101 14.35 +/- 4.36 2.550% * 0.2418% (0.03 1.00 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 9 structures by 1.33 A, kept. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): 6 chemical-shift based assignments, quality = 0.364, support = 0.754, residual support = 11.5: HB VAL 99 - QG2 ILE 100 5.73 +/- 0.75 35.708% * 46.2997% (0.24 0.94 15.08) = 75.330% kept HB3 MET 97 - QG2 ILE 100 8.02 +/- 1.76 8.661% * 43.4763% (0.75 0.28 0.54) = 17.158% kept HB3 MET 126 - QG2 ILE 100 11.31 +/- 7.18 27.390% * 2.8519% (0.69 0.02 0.02) = 3.559% kept HG3 ARG+ 84 - QG2 ILE 100 11.39 +/- 3.92 12.335% * 3.5300% (0.86 0.02 0.02) = 1.984% kept HB3 ARG+ 22 - QG2 ILE 100 8.13 +/- 2.52 14.749% * 2.8519% (0.69 0.02 0.02) = 1.916% kept HD3 LYS+ 55 - QG2 ILE 100 15.02 +/- 3.97 1.157% * 0.9902% (0.24 0.02 0.02) = 0.052% Distance limit 4.98 A violated in 1 structures by 0.06 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 3.16, residual support = 39.9: O HG12 ILE 101 - QG2 ILE 101 2.57 +/- 0.43 88.131% * 99.4050% (0.55 10.0 3.16 39.90) = 99.993% kept HB3 ARG+ 22 - QG2 ILE 101 9.80 +/- 3.69 4.591% * 0.0511% (0.28 1.0 0.02 0.02) = 0.003% HB ILE 100 - QG2 ILE 101 5.63 +/- 0.60 2.156% * 0.0994% (0.55 1.0 0.02 13.32) = 0.002% HG2 LYS+ 110 - QG2 ILE 101 8.87 +/- 3.80 2.826% * 0.0358% (0.20 1.0 0.02 1.47) = 0.001% HG LEU 23 - QG2 ILE 101 12.03 +/- 4.14 0.317% * 0.1030% (0.57 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 101 8.75 +/- 3.70 0.837% * 0.0324% (0.18 1.0 0.02 1.47) = 0.000% HB3 LEU 17 - QG2 ILE 101 8.33 +/- 2.37 0.756% * 0.0208% (0.12 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 101 11.61 +/- 3.08 0.258% * 0.0234% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 101 14.06 +/- 4.43 0.040% * 0.0722% (0.40 1.0 0.02 0.02) = 0.000% HB3 MET 97 - QG2 ILE 101 10.41 +/- 1.79 0.048% * 0.0432% (0.24 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - QG2 ILE 101 15.24 +/- 3.68 0.012% * 0.0994% (0.55 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 12.48 +/- 3.08 0.029% * 0.0142% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 12 chemical-shift based assignments, quality = 0.446, support = 3.38, residual support = 13.6: T HG LEU 74 - QG2 ILE 100 6.76 +/- 3.17 27.173% * 84.4800% (0.40 10.00 3.77 14.12) = 84.341% kept HD3 LYS+ 20 - QG2 ILE 100 5.59 +/- 1.19 31.652% * 10.1850% (0.80 1.00 1.21 11.07) = 11.844% kept HB2 LYS+ 20 - QG2 ILE 100 5.82 +/- 1.34 23.307% * 4.3871% (0.30 1.00 1.42 11.07) = 3.757% kept QG2 THR 38 - QG2 ILE 100 12.90 +/- 3.33 4.684% * 0.1854% (0.89 1.00 0.02 0.02) = 0.032% HD3 LYS+ 113 - QG2 ILE 100 10.05 +/- 4.09 9.202% * 0.0501% (0.24 1.00 0.02 0.02) = 0.017% HG2 LYS+ 78 - QG2 ILE 100 13.52 +/- 4.86 1.980% * 0.0272% (0.13 1.00 0.02 0.02) = 0.002% QB ALA 37 - QG2 ILE 100 15.62 +/- 3.24 0.270% * 0.1854% (0.89 1.00 0.02 0.02) = 0.002% QB ALA 42 - QG2 ILE 100 12.45 +/- 2.32 0.230% * 0.1938% (0.93 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - QG2 ILE 100 14.80 +/- 3.68 0.403% * 0.1056% (0.50 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - QG2 ILE 100 14.73 +/- 3.79 0.847% * 0.0447% (0.21 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - QG2 ILE 100 15.53 +/- 3.64 0.107% * 0.1056% (0.50 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QG2 ILE 100 13.76 +/- 2.87 0.145% * 0.0501% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.301, support = 3.81, residual support = 18.4: T HG LEU 74 - QG2 ILE 101 8.14 +/- 3.49 16.285% * 91.3270% (0.32 10.00 4.33 20.90) = 81.990% kept QB ALA 103 - QG2 ILE 101 5.28 +/- 0.97 58.579% * 4.2041% (0.18 1.00 1.63 2.85) = 13.577% kept HB3 LEU 74 - QG2 ILE 101 8.33 +/- 3.93 19.021% * 4.1945% (0.35 1.00 0.84 20.90) = 4.398% kept QG2 THR 46 - QG2 ILE 101 12.61 +/- 3.74 4.671% * 0.1183% (0.41 1.00 0.02 0.02) = 0.030% HB2 LYS+ 55 - QG2 ILE 101 17.44 +/- 4.40 0.312% * 0.1248% (0.43 1.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - QG2 ILE 101 11.94 +/- 2.97 1.131% * 0.0312% (0.11 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 792 (1.09, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 1 diagonal assignment: QG2 ILE 101 - QG2 ILE 101 (0.08) kept Peak 799 (0.47, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 804 (0.00, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 11 chemical-shift based assignments, quality = 0.182, support = 3.2, residual support = 21.2: O T HB3 SER 88 - HA SER 88 2.74 +/- 0.24 84.342% * 24.6618% (0.17 10.0 10.00 3.19 21.99) = 87.571% kept T HA ASN 89 - HA SER 88 4.63 +/- 0.35 4.088% * 40.1008% (0.27 1.0 10.00 4.50 22.47) = 6.901% kept T HB2 SER 85 - HA SER 88 6.02 +/- 1.78 3.699% * 30.5734% (0.28 1.0 10.00 1.48 0.20) = 4.761% kept HA VAL 87 - HA SER 88 4.54 +/- 0.15 4.530% * 3.9979% (0.20 1.0 1.00 2.67 49.51) = 0.763% kept T HA VAL 125 - HA SER 88 13.40 +/- 5.68 0.088% * 0.4317% (0.30 1.0 10.00 0.02 0.02) = 0.002% HD3 PRO 86 - HA SER 88 5.30 +/- 0.70 2.400% * 0.0086% (0.06 1.0 1.00 0.02 6.54) = 0.001% HD2 PRO 86 - HA SER 88 6.81 +/- 0.62 0.452% * 0.0402% (0.27 1.0 1.00 0.02 6.54) = 0.001% HD2 PRO 116 - HA SER 88 9.31 +/- 1.80 0.397% * 0.0420% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HB3 SER 77 - HA SER 88 17.15 +/- 2.25 0.002% * 0.0960% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA SER 88 20.05 +/- 3.74 0.001% * 0.0306% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA SER 88 21.65 +/- 3.77 0.001% * 0.0168% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 11 chemical-shift based assignments, quality = 0.322, support = 0.78, residual support = 0.405: QB ALA 91 - HA SER 88 7.36 +/- 1.04 22.527% * 49.8696% (0.39 0.90 0.48) = 72.033% kept HB2 LEU 17 - HA SER 88 6.28 +/- 1.89 56.725% * 5.0817% (0.09 0.42 0.32) = 18.483% kept HG13 ILE 19 - HA SER 88 11.17 +/- 2.46 3.125% * 29.8524% (0.30 0.71 0.02) = 5.981% kept HG LEU 74 - HA SER 88 10.63 +/- 2.12 4.874% * 9.2973% (0.23 0.29 0.02) = 2.905% kept HB3 LYS+ 20 - HA SER 88 11.39 +/- 2.72 3.372% * 1.1866% (0.42 0.02 0.02) = 0.257% HG3 LYS+ 20 - HA SER 88 11.69 +/- 2.92 4.680% * 0.5055% (0.18 0.02 0.02) = 0.152% HB2 LYS+ 20 - HA SER 88 11.45 +/- 2.60 2.004% * 0.8928% (0.32 0.02 0.02) = 0.115% HD3 LYS+ 20 - HA SER 88 11.89 +/- 2.92 2.069% * 0.2737% (0.10 0.02 0.02) = 0.036% HG3 ARG+ 22 - HA SER 88 15.49 +/- 3.73 0.393% * 0.8928% (0.32 0.02 0.02) = 0.023% QG2 THR 39 - HA SER 88 19.27 +/- 3.49 0.138% * 0.9845% (0.35 0.02 0.02) = 0.009% HG2 LYS+ 78 - HA SER 88 17.87 +/- 2.15 0.092% * 1.1631% (0.41 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 1 structures by 0.29 A, kept. Peak 824 (0.89, 4.38, 59.13 ppm): 14 chemical-shift based assignments, quality = 0.253, support = 4.42, residual support = 43.2: QG2 VAL 87 - HA SER 88 4.28 +/- 0.67 60.954% * 58.1853% (0.26 4.81 49.51) = 87.015% kept QG2 VAL 105 - HA SER 88 7.58 +/- 2.45 12.813% * 24.5511% (0.32 1.61 1.72) = 7.718% kept QD1 LEU 90 - HA SER 88 5.67 +/- 1.63 18.645% * 11.2429% (0.11 2.26 0.32) = 5.143% kept HG LEU 74 - HA SER 88 10.63 +/- 2.12 0.891% * 3.0834% (0.22 0.29 0.02) = 0.067% QG1 VAL 122 - HA SER 88 10.20 +/- 3.42 3.010% * 0.3911% (0.41 0.02 0.02) = 0.029% QG1 VAL 80 - HA SER 88 11.57 +/- 2.62 1.573% * 0.3981% (0.42 0.02 0.02) = 0.015% QG2 VAL 125 - HA SER 88 12.66 +/- 4.59 0.513% * 0.3461% (0.37 0.02 0.02) = 0.004% QG2 VAL 122 - HA SER 88 10.97 +/- 3.10 0.649% * 0.2259% (0.24 0.02 0.02) = 0.004% HG13 ILE 68 - HA SER 88 17.19 +/- 5.04 0.337% * 0.2259% (0.24 0.02 0.02) = 0.002% QG2 ILE 100 - HA SER 88 10.48 +/- 2.06 0.471% * 0.1109% (0.12 0.02 0.02) = 0.001% QG2 VAL 47 - HA SER 88 16.85 +/- 3.47 0.037% * 0.3579% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HA SER 88 16.76 +/- 3.50 0.044% * 0.2581% (0.27 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 88 16.63 +/- 3.56 0.038% * 0.2898% (0.31 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 88 18.31 +/- 3.17 0.024% * 0.3333% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.74, residual support = 12.5: HN GLY 30 - QG2 ILE 29 3.22 +/- 0.79 80.525% * 57.6688% (0.83 3.74 12.51) = 85.106% kept HN GLY 30 - HG12 ILE 29 4.75 +/- 0.76 19.460% * 41.7613% (0.60 3.75 12.51) = 14.894% kept HN THR 79 - QG2 ILE 29 16.90 +/- 2.61 0.011% * 0.3310% (0.90 0.02 0.02) = 0.000% HN THR 79 - HG12 ILE 29 20.41 +/- 3.56 0.004% * 0.2389% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 6 chemical-shift based assignments, quality = 0.119, support = 3.93, residual support = 20.4: O HN LYS+ 63 - HA LYS+ 63 2.65 +/- 0.22 99.893% * 99.6410% (0.12 10.0 3.93 20.40) = 100.000% kept HN LYS+ 63 - HA ARG+ 53 12.77 +/- 4.52 0.106% * 0.0753% (0.09 1.0 0.02 0.02) = 0.000% HN THR 38 - HA LYS+ 63 20.64 +/- 2.65 0.001% * 0.0918% (0.11 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 24.94 +/- 4.77 0.000% * 0.0698% (0.08 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HA ARG+ 53 25.22 +/- 5.21 0.000% * 0.0528% (0.06 1.0 0.02 0.02) = 0.000% HN THR 38 - HA ARG+ 53 24.65 +/- 3.12 0.000% * 0.0693% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 3.33, residual support = 44.9: QD PHE 21 - QG2 ILE 29 3.61 +/- 1.23 66.628% * 52.2834% (0.83 3.15 44.88) = 68.839% kept QD PHE 21 - HG12 ILE 29 4.66 +/- 0.96 33.364% * 47.2625% (0.63 3.72 44.88) = 31.161% kept HD21 ASN 119 - QG2 ILE 29 21.31 +/- 3.94 0.007% * 0.2572% (0.64 0.02 0.02) = 0.000% HD21 ASN 119 - HG12 ILE 29 26.61 +/- 4.83 0.001% * 0.1969% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 18 chemical-shift based assignments, quality = 0.945, support = 5.37, residual support = 79.6: O T HA ILE 29 - QG2 ILE 29 2.41 +/- 0.40 79.892% * 56.2837% (0.98 10.0 10.00 5.47 79.56) = 84.500% kept O T HA ILE 29 - HG12 ILE 29 3.51 +/- 0.62 19.658% * 41.9574% (0.73 10.0 10.00 4.80 79.56) = 15.499% kept T HB THR 61 - QG2 ILE 29 10.11 +/- 2.82 0.273% * 0.0995% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HB THR 61 - HG12 ILE 29 12.24 +/- 2.94 0.086% * 0.0741% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 73 - QG2 ILE 29 12.36 +/- 1.91 0.006% * 0.4889% (0.85 1.0 10.00 0.02 0.02) = 0.000% HA PRO 104 - QG2 ILE 29 13.71 +/- 3.07 0.025% * 0.0455% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 ILE 29 15.15 +/- 3.83 0.019% * 0.0537% (0.94 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 73 - HG12 ILE 29 14.91 +/- 2.22 0.002% * 0.3644% (0.64 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 94 - QG2 ILE 29 12.68 +/- 1.80 0.006% * 0.1264% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HA THR 106 - QG2 ILE 29 16.37 +/- 3.81 0.003% * 0.1264% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 ILE 29 12.50 +/- 1.71 0.008% * 0.0479% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HG12 ILE 29 18.81 +/- 4.83 0.008% * 0.0400% (0.70 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 94 - HG12 ILE 29 15.08 +/- 2.58 0.003% * 0.0942% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA ASN 89 - HG12 ILE 29 15.45 +/- 2.53 0.003% * 0.0357% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HG12 ILE 29 17.17 +/- 3.63 0.003% * 0.0339% (0.59 1.0 1.00 0.02 0.02) = 0.000% T HA THR 106 - HG12 ILE 29 20.52 +/- 4.20 0.001% * 0.0942% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA LEU 90 - QG2 ILE 29 14.08 +/- 2.11 0.003% * 0.0194% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 29 17.32 +/- 2.80 0.001% * 0.0144% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 2.3, residual support = 13.2: O T HA ALA 70 - QB ALA 70 2.14 +/- 0.01 99.975% * 99.2596% (0.75 10.0 10.00 2.30 13.19) = 100.000% kept HA ASN 89 - QB ALA 70 12.87 +/- 2.68 0.010% * 0.1101% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 13.96 +/- 2.85 0.006% * 0.0924% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 70 11.90 +/- 1.67 0.005% * 0.0731% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 63 - QB ALA 70 16.83 +/- 2.08 0.001% * 0.2190% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA VAL 105 - QB ALA 70 16.89 +/- 2.83 0.001% * 0.1097% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - QB ALA 70 19.07 +/- 3.15 0.000% * 0.0671% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 17.49 +/- 3.35 0.002% * 0.0150% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 21.70 +/- 3.20 0.000% * 0.0539% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 6 chemical-shift based assignments, quality = 0.89, support = 4.14, residual support = 32.6: HB3 ASP- 28 - QG2 ILE 29 5.40 +/- 0.73 57.912% * 50.8670% (0.98 3.76 32.58) = 66.931% kept HB3 ASP- 28 - HG12 ILE 29 6.26 +/- 0.82 30.057% * 48.3529% (0.71 4.92 32.58) = 33.021% kept HA1 GLY 58 - QG2 ILE 29 8.23 +/- 1.55 7.554% * 0.1882% (0.68 0.02 0.02) = 0.032% HA1 GLY 58 - HG12 ILE 29 10.30 +/- 2.44 4.003% * 0.1366% (0.49 0.02 0.02) = 0.012% HB2 LYS+ 78 - QG2 ILE 29 16.77 +/- 3.34 0.319% * 0.2638% (0.95 0.02 0.02) = 0.002% HB2 LYS+ 78 - HG12 ILE 29 20.16 +/- 4.43 0.156% * 0.1915% (0.69 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 28 chemical-shift based assignments, quality = 0.861, support = 5.25, residual support = 79.6: O T HB ILE 29 - QG2 ILE 29 2.12 +/- 0.02 67.445% * 58.6954% (0.92 10.0 10.00 5.18 79.56) = 78.397% kept O T HB ILE 29 - HG12 ILE 29 2.49 +/- 0.20 26.969% * 40.4417% (0.64 10.0 10.00 5.49 79.56) = 21.600% kept HB2 LEU 23 - QG2 ILE 29 5.70 +/- 1.75 1.499% * 0.0634% (1.00 1.0 1.00 0.02 7.55) = 0.002% HG3 PRO 31 - QG2 ILE 29 6.80 +/- 1.85 3.220% * 0.0126% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 23 - HG12 ILE 29 7.23 +/- 2.31 0.491% * 0.0437% (0.69 1.0 1.00 0.02 7.55) = 0.000% HB3 GLU- 56 - QG2 ILE 29 10.44 +/- 2.88 0.125% * 0.0630% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG12 ILE 29 12.78 +/- 4.06 0.038% * 0.0434% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HG12 ILE 29 8.62 +/- 2.04 0.137% * 0.0087% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 ILE 29 11.96 +/- 2.37 0.016% * 0.0411% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 11.22 +/- 2.36 0.011% * 0.0437% (0.69 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 11.66 +/- 2.80 0.007% * 0.0552% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 29 14.39 +/- 3.42 0.009% * 0.0283% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 ILE 29 9.96 +/- 1.88 0.013% * 0.0142% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 29 14.93 +/- 3.69 0.003% * 0.0386% (0.61 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG12 ILE 29 14.02 +/- 3.60 0.002% * 0.0380% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - HG12 ILE 29 13.90 +/- 3.06 0.002% * 0.0301% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 12.04 +/- 2.73 0.005% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 29 15.36 +/- 1.77 0.001% * 0.0630% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 29 18.44 +/- 4.62 0.001% * 0.0266% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 16.41 +/- 2.59 0.001% * 0.0437% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QG2 ILE 29 14.62 +/- 2.38 0.001% * 0.0239% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QG2 ILE 29 18.44 +/- 3.88 0.001% * 0.0309% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG12 ILE 29 17.53 +/- 3.26 0.001% * 0.0164% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 19.37 +/- 4.62 0.001% * 0.0177% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 18.26 +/- 1.62 0.000% * 0.0434% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG12 ILE 29 20.32 +/- 3.43 0.000% * 0.0301% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG12 ILE 29 23.06 +/- 4.51 0.000% * 0.0213% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG12 ILE 29 24.28 +/- 5.39 0.000% * 0.0122% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 26 chemical-shift based assignments, quality = 0.272, support = 2.24, residual support = 19.0: O T HB3 LYS+ 63 - HA LYS+ 63 2.71 +/- 0.26 54.015% * 74.6826% (0.32 10.0 10.00 2.00 20.40) = 80.932% kept O HB3 ARG+ 53 - HA ARG+ 53 2.79 +/- 0.27 45.835% * 20.7358% (0.09 10.0 1.00 3.26 12.93) = 19.068% kept T HB3 LYS+ 63 - HA ARG+ 53 12.79 +/- 4.54 0.039% * 0.4534% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA LYS+ 63 11.05 +/- 3.11 0.064% * 0.0683% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 63 13.45 +/- 4.08 0.032% * 0.0342% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ARG+ 53 14.87 +/- 3.25 0.006% * 0.0415% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HA LYS+ 63 16.58 +/- 3.45 0.002% * 0.0683% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA ARG+ 53 25.20 +/- 8.07 0.002% * 0.0458% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 53 18.13 +/- 3.66 0.002% * 0.0415% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 117 - HA ARG+ 53 30.25 +/- 6.17 0.000% * 0.4584% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HB3 PRO 116 - HA ARG+ 53 28.27 +/- 5.51 0.000% * 0.4012% (0.17 1.0 10.00 0.02 0.02) = 0.000% T HB3 PRO 116 - HA LYS+ 63 28.07 +/- 4.28 0.000% * 0.6609% (0.28 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HA ARG+ 53 30.63 +/- 5.97 0.000% * 0.4464% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HA LYS+ 63 31.04 +/- 5.22 0.000% * 0.7353% (0.31 1.0 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 117 - HA LYS+ 63 30.72 +/- 4.86 0.000% * 0.7552% (0.32 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA LYS+ 63 24.85 +/- 5.20 0.000% * 0.0755% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA ARG+ 53 27.59 +/- 8.62 0.000% * 0.0453% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 22.42 +/- 4.23 0.000% * 0.0260% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 53 27.98 +/- 8.25 0.000% * 0.0207% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 22.94 +/- 2.83 0.000% * 0.0342% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 30.03 +/- 5.17 0.000% * 0.0747% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ARG+ 53 24.09 +/- 3.44 0.000% * 0.0207% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 29.66 +/- 4.99 0.000% * 0.0342% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ARG+ 53 27.27 +/- 4.20 0.000% * 0.0158% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 32.09 +/- 5.58 0.000% * 0.0151% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 53 31.78 +/- 6.04 0.000% * 0.0092% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 2.85, residual support = 7.51: HB ILE 48 - QG2 ILE 29 5.55 +/- 2.84 44.510% * 50.2508% (0.60 2.85 7.94) = 65.915% kept HB ILE 48 - HG12 ILE 29 6.37 +/- 3.10 30.455% * 30.1919% (0.29 3.48 7.94) = 27.098% kept HB3 GLU- 50 - QG2 ILE 29 8.18 +/- 2.47 16.570% * 11.2307% (0.92 0.42 1.71) = 5.484% kept HB3 GLU- 50 - HG12 ILE 29 9.48 +/- 2.74 6.503% * 7.7949% (0.45 0.59 1.71) = 1.494% kept HB2 ARG+ 84 - QG2 ILE 29 15.97 +/- 3.15 0.891% * 0.1517% (0.26 0.02 0.02) = 0.004% HB VAL 94 - QG2 ILE 29 12.66 +/- 2.20 0.498% * 0.2048% (0.35 0.02 0.02) = 0.003% HB VAL 94 - HG12 ILE 29 15.09 +/- 2.99 0.324% * 0.1006% (0.17 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG12 ILE 29 19.73 +/- 3.64 0.249% * 0.0746% (0.13 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.23 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 22 chemical-shift based assignments, quality = 0.123, support = 4.45, residual support = 78.9: O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 89.225% * 27.1096% (0.11 10.0 1.00 4.37 79.56) = 84.177% kept O HG13 ILE 29 - QG2 ILE 29 2.71 +/- 0.37 8.918% * 48.1532% (0.19 10.0 1.00 5.18 79.56) = 14.944% kept T HD3 LYS+ 60 - HG12 ILE 29 11.40 +/- 3.64 1.340% * 18.7278% (0.38 1.0 10.00 0.40 0.10) = 0.873% kept T HD3 LYS+ 60 - QG2 ILE 29 9.49 +/- 3.09 0.070% * 1.6714% (0.67 1.0 10.00 0.02 0.10) = 0.004% HG3 LYS+ 60 - HG12 ILE 29 11.39 +/- 3.44 0.126% * 0.1144% (0.46 1.0 1.00 0.02 0.10) = 0.001% HG3 LYS+ 60 - QG2 ILE 29 9.52 +/- 3.17 0.067% * 0.2032% (0.81 1.0 1.00 0.02 0.10) = 0.000% HD3 LYS+ 32 - QG2 ILE 29 7.80 +/- 2.45 0.097% * 0.0913% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG2 ILE 29 7.64 +/- 1.65 0.034% * 0.2111% (0.84 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 29 9.53 +/- 2.41 0.086% * 0.0514% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 ILE 29 8.13 +/- 1.32 0.017% * 0.1948% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG12 ILE 29 9.26 +/- 1.66 0.011% * 0.1188% (0.47 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - QG2 ILE 29 13.37 +/- 1.51 0.001% * 1.8595% (0.74 1.0 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG12 ILE 29 9.99 +/- 1.39 0.004% * 0.1097% (0.44 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - HG12 ILE 29 16.27 +/- 2.02 0.000% * 1.0469% (0.42 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 ILE 29 14.08 +/- 2.52 0.001% * 0.0677% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - QG2 ILE 29 13.01 +/- 1.35 0.001% * 0.0677% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 15.46 +/- 3.53 0.001% * 0.0375% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 29 15.54 +/- 3.38 0.001% * 0.0426% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG12 ILE 29 17.46 +/- 3.34 0.001% * 0.0381% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 29 19.41 +/- 3.88 0.000% * 0.0240% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 29 15.95 +/- 1.65 0.000% * 0.0381% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 29 19.39 +/- 3.94 0.000% * 0.0211% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.50, 4.07, 58.65 ppm): 6 chemical-shift based assignments, quality = 0.207, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 16.83 +/- 2.08 21.996% * 54.9706% (0.18 10.00 0.02 0.02) = 67.445% kept HG LEU 43 - HA LYS+ 63 13.57 +/- 2.65 53.840% * 7.4368% (0.24 1.00 0.02 0.02) = 22.334% kept HB2 LYS+ 72 - HA LYS+ 63 21.60 +/- 4.42 5.505% * 11.8329% (0.38 1.00 0.02 0.02) = 3.633% kept HG3 LYS+ 72 - HA LYS+ 63 22.45 +/- 4.60 4.459% * 10.9962% (0.35 1.00 0.02 0.02) = 2.735% kept HD3 LYS+ 108 - HA LYS+ 63 30.77 +/- 5.94 3.414% * 12.2339% (0.39 1.00 0.02 0.02) = 2.330% kept HG LEU 74 - HA LYS+ 63 19.65 +/- 4.69 10.787% * 2.5296% (0.08 1.00 0.02 0.02) = 1.522% kept Distance limit 5.50 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.80) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 2 diagonal assignments: QG2 ILE 29 - QG2 ILE 29 (0.98) kept HG12 ILE 29 - HG12 ILE 29 (0.67) kept Peak 926 (9.08, 4.13, 58.46 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 5.05, residual support = 28.1: O HN GLU- 54 - HA ARG+ 53 3.52 +/- 0.13 99.981% * 99.8851% (0.19 10.0 5.05 28.12) = 100.000% kept HN LYS+ 66 - HA ARG+ 53 16.58 +/- 3.56 0.019% * 0.1149% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 7 chemical-shift based assignments, quality = 0.297, support = 3.63, residual support = 12.9: O HN ARG+ 53 - HA ARG+ 53 2.76 +/- 0.07 99.974% * 99.5508% (0.30 10.0 3.63 12.93) = 100.000% kept HN LYS+ 113 - HA ARG+ 53 25.16 +/- 7.61 0.024% * 0.0685% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HA ARG+ 53 24.42 +/- 4.43 0.001% * 0.0946% (0.28 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA ARG+ 53 23.78 +/- 3.21 0.000% * 0.1168% (0.35 1.0 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 29.29 +/- 8.04 0.000% * 0.0946% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 27.02 +/- 7.24 0.000% * 0.0489% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 26.23 +/- 3.71 0.000% * 0.0258% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.87, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (4.29, 4.13, 58.46 ppm): 14 chemical-shift based assignments, quality = 0.185, support = 1.3, residual support = 6.01: HA PRO 52 - HA ARG+ 53 4.42 +/- 0.16 85.422% * 85.1973% (0.19 1.31 6.02) = 99.849% kept HD3 PRO 59 - HA ARG+ 53 9.73 +/- 3.46 6.599% * 1.3041% (0.19 0.02 0.02) = 0.118% HA GLU- 56 - HA ARG+ 53 7.68 +/- 1.61 7.137% * 0.2771% (0.04 0.02 0.02) = 0.027% HA ILE 29 - HA ARG+ 53 13.98 +/- 2.57 0.728% * 0.4478% (0.06 0.02 0.02) = 0.004% HA VAL 65 - HA ARG+ 53 16.49 +/- 3.63 0.070% * 1.1618% (0.17 0.02 0.02) = 0.001% HA THR 106 - HA ARG+ 53 26.72 +/- 6.66 0.005% * 1.7919% (0.25 0.02 0.02) = 0.000% HA ASN 89 - HA ARG+ 53 24.32 +/- 3.91 0.005% * 1.5685% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - HA ARG+ 53 25.13 +/- 4.94 0.011% * 0.5543% (0.08 0.02 0.02) = 0.000% HA PRO 104 - HA ARG+ 53 24.75 +/- 5.55 0.005% * 0.9449% (0.13 0.02 0.02) = 0.000% HA VAL 73 - HA ARG+ 53 24.73 +/- 3.02 0.004% * 1.2874% (0.18 0.02 0.02) = 0.000% HA ARG+ 84 - HA ARG+ 53 26.87 +/- 4.81 0.004% * 1.0893% (0.15 0.02 0.02) = 0.000% HA SER 85 - HA ARG+ 53 26.13 +/- 4.18 0.004% * 1.3041% (0.19 0.02 0.02) = 0.000% HA LEU 90 - HA ARG+ 53 26.52 +/- 3.85 0.003% * 1.6989% (0.24 0.02 0.02) = 0.000% HA ALA 91 - HA ARG+ 53 27.68 +/- 3.61 0.002% * 1.3725% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 1 diagonal assignment: HA ARG+ 53 - HA ARG+ 53 (0.21) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.91) kept Peak 935 (2.25, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 11 chemical-shift based assignments, quality = 0.17, support = 1.92, residual support = 27.8: HB3 GLU- 54 - HA ARG+ 53 5.38 +/- 0.17 69.772% * 89.8574% (0.17 1.94 28.12) = 98.880% kept HB3 GLU- 56 - HA ARG+ 53 8.11 +/- 2.27 19.352% * 3.3594% (0.07 0.18 0.02) = 1.025% kept HD3 LYS+ 63 - HA ARG+ 53 12.63 +/- 5.27 7.407% * 0.6394% (0.12 0.02 0.02) = 0.075% HB2 LEU 23 - HA ARG+ 53 11.30 +/- 3.11 3.342% * 0.3379% (0.06 0.02 0.02) = 0.018% HB3 GLN 102 - HA ARG+ 53 21.88 +/- 5.56 0.044% * 0.8825% (0.16 0.02 0.02) = 0.001% HB3 MET 118 - HA ARG+ 53 29.70 +/- 7.54 0.023% * 1.0899% (0.20 0.02 0.02) = 0.000% HB3 CYS 123 - HA ARG+ 53 29.09 +/- 7.77 0.016% * 1.2126% (0.22 0.02 0.02) = 0.000% HG2 GLU- 18 - HA ARG+ 53 23.61 +/- 3.49 0.017% * 1.1496% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 53 30.59 +/- 8.73 0.010% * 0.6394% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ARG+ 53 27.94 +/- 5.18 0.010% * 0.5915% (0.11 0.02 0.02) = 0.000% HB3 PRO 35 - HA ARG+ 53 26.63 +/- 3.82 0.007% * 0.2405% (0.04 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.08 A, kept. Peak 940 (1.65, 0.02, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 941 (1.16, 3.74, 58.38 ppm): 6 chemical-shift based assignments, quality = 0.248, support = 3.23, residual support = 34.8: T HB ILE 68 - HA LEU 43 4.94 +/- 1.28 78.318% * 83.2851% (0.24 10.00 3.27 35.19) = 98.762% kept HG LEU 74 - HA LEU 43 12.16 +/- 3.70 5.067% * 11.1652% (0.96 1.00 0.68 0.02) = 0.857% kept HB2 LEU 74 - HA LEU 43 12.90 +/- 3.66 4.714% * 4.6639% (0.78 1.00 0.35 0.02) = 0.333% HB3 LYS+ 66 - HA LEU 43 7.71 +/- 1.79 10.117% * 0.2553% (0.74 1.00 0.02 0.02) = 0.039% HG3 PRO 59 - HA LEU 43 12.41 +/- 3.16 1.723% * 0.3311% (0.96 1.00 0.02 0.02) = 0.009% QG2 THR 106 - HA LEU 43 18.98 +/- 3.46 0.061% * 0.2995% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 942 (1.09, 0.02, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 945 (0.69, 0.02, 16.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 3.37, residual support = 50.5: T QD1 LEU 43 - HA LEU 43 3.41 +/- 0.73 100.000% *100.0000% (0.94 10.00 3.37 50.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 9 chemical-shift based assignments, quality = 0.363, support = 7.09, residual support = 60.6: HN SER 49 - QG2 ILE 48 2.80 +/- 0.92 93.456% * 84.9571% (0.36 7.14 61.04) = 99.256% kept HN LEU 67 - QG2 ILE 48 6.61 +/- 1.82 4.467% * 13.1745% (0.53 0.75 7.96) = 0.736% kept HN GLY 58 - QG2 ILE 48 8.47 +/- 2.35 2.033% * 0.3054% (0.46 0.02 0.02) = 0.008% HN THR 106 - QG2 ILE 48 20.02 +/- 3.39 0.014% * 0.3883% (0.59 0.02 0.02) = 0.000% HN ASP- 115 - QG2 ILE 48 20.36 +/- 4.39 0.006% * 0.3648% (0.55 0.02 0.02) = 0.000% HN VAL 94 - QG2 ILE 48 15.83 +/- 2.15 0.014% * 0.0569% (0.09 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 ILE 48 20.59 +/- 2.84 0.002% * 0.3513% (0.53 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 17.41 +/- 2.02 0.007% * 0.0649% (0.10 0.02 0.02) = 0.000% HN MET 118 - QG2 ILE 48 23.20 +/- 2.97 0.001% * 0.3368% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.497, support = 7.0, residual support = 153.4: HN ILE 48 - QG2 ILE 48 2.87 +/- 0.75 91.013% * 54.6815% (0.49 7.10 159.37) = 95.515% kept HN VAL 47 - QG2 ILE 48 4.66 +/- 0.90 5.213% * 44.7813% (0.57 4.99 26.26) = 4.480% kept HZ2 TRP 51 - QG2 ILE 48 8.57 +/- 2.29 3.311% * 0.0623% (0.20 0.02 3.28) = 0.004% QD PHE 34 - QG2 ILE 48 10.88 +/- 1.52 0.142% * 0.1628% (0.52 0.02 0.02) = 0.000% QE PHE 34 - QG2 ILE 48 10.28 +/- 1.86 0.191% * 0.0623% (0.20 0.02 0.02) = 0.000% HZ PHE 34 - QG2 ILE 48 11.40 +/- 2.47 0.127% * 0.0623% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 ILE 48 18.83 +/- 2.77 0.004% * 0.1873% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 13 chemical-shift based assignments, quality = 0.431, support = 0.955, residual support = 2.37: HA1 GLY 26 - QG2 ILE 48 8.21 +/- 3.40 11.772% * 43.5072% (0.40 1.00 1.56 2.56) = 40.885% kept HA2 GLY 26 - QG2 ILE 48 7.83 +/- 3.14 10.991% * 29.4015% (0.56 1.00 0.75 2.56) = 25.798% kept HA LYS+ 60 - QG2 ILE 48 6.69 +/- 1.72 27.628% * 9.7813% (0.52 1.00 0.27 0.02) = 21.573% kept HB THR 61 - QG2 ILE 48 6.47 +/- 1.88 27.258% * 4.9233% (0.11 1.00 0.61 6.03) = 10.713% kept HA TRP 51 - QG2 ILE 48 7.29 +/- 1.27 15.278% * 0.4600% (0.33 1.00 0.02 3.28) = 0.561% kept HA ASN 57 - QG2 ILE 48 10.20 +/- 2.67 5.964% * 0.6505% (0.46 1.00 0.02 0.02) = 0.310% T HA VAL 73 - QG2 ILE 48 14.65 +/- 1.42 0.178% * 8.1242% (0.58 10.00 0.02 0.02) = 0.115% HA THR 38 - QG2 ILE 48 12.28 +/- 1.75 0.458% * 0.7840% (0.56 1.00 0.02 0.02) = 0.029% HA ALA 37 - QG2 ILE 48 14.64 +/- 2.32 0.142% * 0.6786% (0.48 1.00 0.02 0.02) = 0.008% HA ASN 89 - QG2 ILE 48 16.52 +/- 1.74 0.076% * 0.6328% (0.45 1.00 0.02 0.02) = 0.004% HA VAL 94 - QG2 ILE 48 14.86 +/- 2.24 0.202% * 0.1254% (0.09 1.00 0.02 0.02) = 0.002% HA SER 88 - QG2 ILE 48 18.34 +/- 3.03 0.044% * 0.2026% (0.14 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 ILE 48 23.37 +/- 3.01 0.009% * 0.7286% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 7 chemical-shift based assignments, quality = 0.289, support = 5.1, residual support = 108.3: O T HA ILE 48 - QG2 ILE 48 2.73 +/- 0.35 81.037% * 28.0301% (0.12 10.0 10.00 7.51 159.37) = 63.043% kept T HA VAL 62 - QG2 ILE 48 5.18 +/- 2.49 18.645% * 71.4149% (0.58 1.0 10.00 1.00 21.27) = 36.956% kept HA THR 39 - QG2 ILE 48 10.32 +/- 1.83 0.265% * 0.1288% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 69 - QG2 ILE 48 11.77 +/- 2.20 0.048% * 0.1488% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 48 20.73 +/- 3.56 0.001% * 0.1512% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 ILE 48 16.52 +/- 1.74 0.002% * 0.0570% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 48 18.69 +/- 2.63 0.002% * 0.0691% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 6.74, residual support = 159.4: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 99.758% * 99.6575% (0.36 10.0 10.00 6.74 159.37) = 100.000% kept HB3 GLU- 50 - QG2 ILE 48 6.65 +/- 0.97 0.240% * 0.1792% (0.64 1.0 1.00 0.02 4.20) = 0.000% HB VAL 94 - QG2 ILE 48 14.89 +/- 2.32 0.002% * 0.0922% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - QG2 ILE 48 19.64 +/- 2.98 0.000% * 0.0711% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 2.41, residual support = 7.94: HB3 LEU 67 - QG2 ILE 48 6.97 +/- 2.19 83.373% * 97.1015% (0.65 1.00 2.42 7.96) = 99.663% kept T HG LEU 74 - QG2 ILE 48 13.30 +/- 2.26 10.461% * 2.2181% (0.18 10.00 0.02 0.02) = 0.286% QB ALA 70 - QG2 ILE 48 11.76 +/- 1.76 6.166% * 0.6804% (0.55 1.00 0.02 0.02) = 0.052% Distance limit 5.50 A violated in 9 structures by 1.70 A, kept. Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.53) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 6.4, residual support = 159.4: T QD1 ILE 48 - QG2 ILE 48 2.11 +/- 0.48 75.641% * 50.0000% (0.55 1.0 10.00 6.61 159.37) = 75.641% kept O T HG12 ILE 48 - QG2 ILE 48 2.77 +/- 0.42 24.359% * 50.0000% (0.55 10.0 10.00 5.75 159.37) = 24.359% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 3.96, residual support = 14.7: O HN GLU- 54 - HA GLU- 54 2.84 +/- 0.07 99.491% * 99.6799% (0.18 10.0 3.96 14.69) = 100.000% kept HN GLU- 54 - HA GLU- 56 7.17 +/- 0.70 0.494% * 0.0341% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 56 15.83 +/- 3.11 0.011% * 0.0408% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 54 18.00 +/- 2.52 0.002% * 0.1193% (0.22 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 82 23.27 +/- 5.03 0.001% * 0.0686% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA ASP- 82 29.34 +/- 4.83 0.000% * 0.0573% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.29, support = 3.13, residual support = 17.5: O HN LYS+ 55 - HA GLU- 54 3.26 +/- 0.21 99.828% * 99.7537% (0.29 10.0 3.13 17.50) = 100.000% kept HN LYS+ 63 - HA GLU- 54 13.86 +/- 2.85 0.037% * 0.1268% (0.37 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA ASP- 82 13.34 +/- 4.20 0.132% * 0.0126% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 26.87 +/- 5.73 0.002% * 0.0310% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA GLU- 54 28.04 +/- 3.85 0.000% * 0.0516% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 28.67 +/- 4.87 0.001% * 0.0244% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 20 chemical-shift based assignments, quality = 0.162, support = 3.33, residual support = 12.8: HA1 GLY 58 - HA GLU- 56 6.25 +/- 0.67 48.035% * 93.3610% (0.16 3.34 12.80) = 99.708% kept HB3 LYS+ 81 - HA ARG+ 84 7.27 +/- 0.94 24.709% * 0.2397% (0.07 0.02 6.68) = 0.132% HB3 LYS+ 81 - HA SER 85 10.01 +/- 1.67 6.760% * 0.4214% (0.12 0.02 0.02) = 0.063% HB2 ASP- 115 - HA SER 85 10.87 +/- 2.52 4.653% * 0.3164% (0.09 0.02 0.02) = 0.033% HB2 ASP- 115 - HA ARG+ 84 12.44 +/- 3.83 5.509% * 0.1799% (0.05 0.02 0.02) = 0.022% HG3 PRO 35 - HA GLU- 75 17.93 +/- 6.11 6.164% * 0.1158% (0.03 0.02 0.02) = 0.016% HB2 ASP- 36 - HA GLU- 75 18.40 +/- 5.55 1.143% * 0.3718% (0.11 0.02 0.02) = 0.009% HB3 LYS+ 81 - HA GLU- 75 11.91 +/- 1.66 1.237% * 0.1909% (0.06 0.02 0.02) = 0.005% HG3 PRO 35 - HA SER 85 18.99 +/- 4.70 0.509% * 0.2556% (0.07 0.02 0.02) = 0.003% HG3 PRO 35 - HA ARG+ 84 19.36 +/- 6.07 0.629% * 0.1454% (0.04 0.02 0.02) = 0.002% HB2 ASP- 36 - HA SER 85 20.51 +/- 3.97 0.101% * 0.8209% (0.24 0.02 0.02) = 0.002% HB2 ASP- 36 - HA ARG+ 84 20.70 +/- 4.99 0.142% * 0.4668% (0.14 0.02 0.02) = 0.001% HA1 GLY 58 - HA SER 85 22.57 +/- 4.14 0.043% * 0.9318% (0.27 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 75 21.31 +/- 4.55 0.067% * 0.4220% (0.12 0.02 0.02) = 0.001% HB2 ASP- 115 - HA GLU- 75 17.20 +/- 2.70 0.189% * 0.1433% (0.04 0.02 0.02) = 0.001% HA1 GLY 58 - HA ARG+ 84 23.19 +/- 4.86 0.040% * 0.5299% (0.15 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 27.87 +/- 6.86 0.033% * 0.1896% (0.06 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 27.72 +/- 4.67 0.011% * 0.4919% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 81 - HA GLU- 56 30.52 +/- 5.97 0.012% * 0.2526% (0.07 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 26.58 +/- 5.39 0.014% * 0.1532% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.81 A, kept. Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.745, support = 3.34, residual support = 10.5: O HN ASN 57 - HA GLU- 56 3.35 +/- 0.26 99.286% * 98.6177% (0.75 10.0 3.34 10.47) = 99.999% kept HN LYS+ 60 - HA GLU- 56 10.19 +/- 1.81 0.390% * 0.1090% (0.82 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA ARG+ 84 15.43 +/- 3.19 0.150% * 0.0999% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 85 14.21 +/- 2.41 0.068% * 0.1131% (0.86 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 13.89 +/- 2.51 0.040% * 0.1092% (0.83 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 26.72 +/- 9.22 0.024% * 0.0675% (0.51 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 26.74 +/- 7.23 0.012% * 0.0745% (0.56 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 75 20.56 +/- 5.35 0.008% * 0.1122% (0.85 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 56 19.43 +/- 3.90 0.005% * 0.1061% (0.80 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 21.17 +/- 4.35 0.007% * 0.0726% (0.55 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 22.63 +/- 5.05 0.004% * 0.1162% (0.88 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 23.07 +/- 5.57 0.004% * 0.1026% (0.78 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 75 24.41 +/- 4.57 0.001% * 0.1015% (0.77 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 25.21 +/- 4.55 0.001% * 0.1051% (0.79 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 25.92 +/- 5.28 0.001% * 0.0928% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.603, support = 2.19, residual support = 5.71: HE3 TRP 51 - QD1 ILE 29 5.21 +/- 2.18 99.440% * 99.3175% (0.60 2.19 5.71) = 99.996% kept HN ASP- 82 - QD1 ILE 29 17.71 +/- 3.11 0.560% * 0.6825% (0.45 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 6 structures by 0.79 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 11 chemical-shift based assignments, quality = 0.637, support = 0.98, residual support = 0.645: HA2 GLY 26 - QD1 ILE 29 4.88 +/- 1.34 51.845% * 57.9907% (0.57 1.17 0.65) = 75.036% kept HA1 GLY 26 - QD1 ILE 29 5.45 +/- 1.53 30.316% * 32.0076% (0.87 0.42 0.65) = 24.218% kept HA LYS+ 60 - QD1 ILE 29 8.96 +/- 2.78 11.109% * 2.1214% (0.21 0.12 0.10) = 0.588% kept HB THR 61 - QD1 ILE 29 9.95 +/- 2.38 2.098% * 1.4190% (0.81 0.02 0.02) = 0.074% HA VAL 73 - QD1 ILE 29 13.09 +/- 2.03 0.735% * 1.6069% (0.92 0.02 0.02) = 0.029% HA ASN 89 - QD1 ILE 29 13.27 +/- 2.19 0.564% * 1.3126% (0.75 0.02 0.02) = 0.018% HA ASN 57 - QD1 ILE 29 10.57 +/- 2.44 2.372% * 0.2524% (0.14 0.02 0.02) = 0.015% HA VAL 94 - QD1 ILE 29 13.22 +/- 2.23 0.451% * 1.3099% (0.75 0.02 0.02) = 0.015% HA THR 38 - QD1 ILE 29 13.98 +/- 2.10 0.300% * 0.5049% (0.29 0.02 0.02) = 0.004% HA ALA 37 - QD1 ILE 29 15.88 +/- 2.34 0.183% * 0.2865% (0.16 0.02 0.02) = 0.001% HA LYS+ 117 - QD1 ILE 29 19.57 +/- 3.32 0.028% * 1.1879% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 0.745, residual support = 7.5: HA LEU 23 - QD1 ILE 29 5.76 +/- 1.58 80.127% * 94.2604% (0.91 0.75 7.55) = 99.368% kept HE3 LYS+ 63 - QD1 ILE 29 12.20 +/- 3.66 10.291% * 2.5817% (0.93 0.02 0.02) = 0.350% HD3 ARG+ 53 - QD1 ILE 29 10.31 +/- 2.86 7.911% * 2.5990% (0.94 0.02 0.02) = 0.270% HA ASN 89 - QD1 ILE 29 13.27 +/- 2.19 1.672% * 0.5589% (0.20 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 6 structures by 0.73 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 3 chemical-shift based assignments, quality = 0.512, support = 0.285, residual support = 0.109: HA VAL 47 - QD1 ILE 29 6.20 +/- 1.66 55.654% * 23.9754% (0.49 0.21 0.13) = 43.620% kept HB3 ASP- 25 - QD1 ILE 29 7.37 +/- 1.48 24.064% * 48.3245% (0.63 0.33 0.13) = 38.015% kept HA1 GLY 58 - QD1 ILE 29 7.88 +/- 2.07 20.282% * 27.7001% (0.32 0.37 0.02) = 18.366% kept Distance limit 5.50 A violated in 4 structures by 0.36 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 990 (2.64, 4.21, 57.06 ppm): 25 chemical-shift based assignments, quality = 0.294, support = 3.31, residual support = 36.0: O HB3 ASP- 82 - HA ASP- 82 2.79 +/- 0.23 99.094% * 97.9222% (0.29 10.0 3.31 36.02) = 99.999% kept HA1 GLY 58 - HA GLU- 64 11.31 +/- 2.67 0.245% * 0.2564% (0.77 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 109 25.00 +/- 8.10 0.043% * 0.3275% (0.98 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 109 19.56 +/- 5.48 0.014% * 0.2937% (0.88 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA MET 126 17.01 +/- 7.27 0.131% * 0.0247% (0.07 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 109 15.07 +/- 5.31 0.026% * 0.1117% (0.34 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 44 11.13 +/- 3.04 0.195% * 0.0136% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA MET 126 15.37 +/- 4.71 0.024% * 0.0480% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA MET 126 22.92 +/- 6.95 0.030% * 0.0217% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 109 22.36 +/- 8.16 0.011% * 0.0505% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 24.28 +/- 7.68 0.003% * 0.1408% (0.42 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 25.18 +/- 5.60 0.004% * 0.1092% (0.33 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 109 17.73 +/- 3.76 0.007% * 0.0574% (0.17 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA MET 126 21.78 +/- 6.77 0.003% * 0.1263% (0.38 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 44 11.61 +/- 2.72 0.130% * 0.0024% (0.01 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 64 16.79 +/- 3.54 0.006% * 0.0449% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 15.79 +/- 3.55 0.012% * 0.0191% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 64 17.05 +/- 4.15 0.006% * 0.0396% (0.12 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 64 25.98 +/- 5.79 0.001% * 0.2299% (0.69 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA ASP- 82 21.57 +/- 4.50 0.001% * 0.0372% (0.11 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 13.76 +/- 2.70 0.014% * 0.0021% (0.01 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 24.47 +/- 6.04 0.001% * 0.0168% (0.05 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 64 33.77 +/- 5.96 0.000% * 0.0874% (0.26 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 44 21.33 +/- 3.93 0.001% * 0.0122% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 44 29.52 +/- 5.36 0.000% * 0.0047% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 20 chemical-shift based assignments, quality = 0.7, support = 4.27, residual support = 5.58: HB2 PRO 86 - HA SER 85 5.39 +/- 0.26 34.198% * 51.0391% (0.93 1.00 4.21 4.93) = 62.746% kept HB3 PRO 86 - HA SER 85 5.23 +/- 0.24 41.040% * 18.9638% (0.30 1.00 4.80 4.93) = 27.978% kept HA1 GLY 58 - HA GLU- 56 6.25 +/- 0.67 16.314% * 14.4781% (0.33 1.00 3.34 12.80) = 8.491% kept HB2 PRO 86 - HA ARG+ 84 8.46 +/- 0.67 2.569% * 7.4940% (0.89 1.00 0.64 2.77) = 0.692% kept T HG3 GLU- 64 - HA GLU- 56 13.76 +/- 3.28 1.938% * 1.1371% (0.43 10.00 0.02 0.02) = 0.079% HB3 PRO 86 - HA ARG+ 84 8.19 +/- 0.68 3.024% * 0.0762% (0.29 1.00 0.02 2.77) = 0.008% HB2 PRO 86 - HA GLU- 75 13.79 +/- 2.48 0.239% * 0.2301% (0.88 1.00 0.02 0.02) = 0.002% T HG3 GLU- 64 - HA GLU- 75 21.51 +/- 4.90 0.027% * 1.5735% (0.60 10.00 0.02 0.02) = 0.002% HB3 PRO 86 - HA GLU- 75 13.74 +/- 2.58 0.258% * 0.0751% (0.29 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA LYS+ 108 16.44 +/- 3.40 0.100% * 0.1255% (0.48 1.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA ARG+ 84 24.37 +/- 4.12 0.007% * 1.5975% (0.61 10.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA SER 85 24.18 +/- 3.51 0.006% * 1.6570% (0.63 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 25.65 +/- 7.92 0.101% * 0.0654% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA LYS+ 108 16.30 +/- 3.20 0.126% * 0.0410% (0.16 1.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA LYS+ 108 29.55 +/- 4.92 0.003% * 0.8585% (0.33 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 75 21.31 +/- 4.55 0.019% * 0.1198% (0.46 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 22.57 +/- 4.14 0.012% * 0.1262% (0.48 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 23.19 +/- 4.86 0.012% * 0.1217% (0.47 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 28.03 +/- 4.84 0.003% * 0.1663% (0.64 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 56 28.07 +/- 4.94 0.003% * 0.0543% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 84 chemical-shift based assignments, quality = 0.624, support = 2.79, residual support = 19.5: O HG3 GLU- 109 - HA GLU- 109 3.15 +/- 0.59 37.432% * 61.1754% (0.79 10.0 3.00 26.87) = 68.870% kept O HG3 MET 126 - HA MET 126 3.45 +/- 0.72 25.690% * 21.6895% (0.28 10.0 2.31 3.20) = 16.758% kept O HG2 MET 126 - HA MET 126 3.24 +/- 0.52 30.332% * 15.7498% (0.20 10.0 2.31 3.20) = 14.368% kept HG3 GLU- 109 - HA LYS+ 108 6.11 +/- 1.20 1.669% * 0.0218% (0.28 1.0 0.02 5.79) = 0.001% HG3 MET 118 - HA GLU- 109 12.39 +/- 5.70 0.624% * 0.0386% (0.50 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HA MET 126 14.32 +/- 5.79 0.783% * 0.0175% (0.23 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 17.16 +/- 5.84 0.612% * 0.0167% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 108 6.23 +/- 0.57 0.545% * 0.0186% (0.24 1.0 0.02 7.50) = 0.000% HG3 GLU- 107 - HA GLU- 109 8.10 +/- 1.26 0.165% * 0.0521% (0.68 1.0 0.02 0.20) = 0.000% HG3 MET 126 - HA LYS+ 108 17.15 +/- 5.23 0.298% * 0.0230% (0.30 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 64 11.31 +/- 2.67 0.165% * 0.0143% (0.19 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA MET 126 16.53 +/- 6.22 0.092% * 0.0199% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 25.00 +/- 8.10 0.066% * 0.0233% (0.30 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 109 11.23 +/- 1.53 0.026% * 0.0592% (0.77 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA ASP- 82 10.92 +/- 2.85 0.562% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 44 8.12 +/- 2.11 0.222% * 0.0042% (0.05 1.0 0.02 0.97) = 0.000% HG3 GLU- 18 - HA MET 126 15.61 +/- 6.90 0.048% * 0.0166% (0.22 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 64 13.01 +/- 2.33 0.017% * 0.0335% (0.44 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 108 13.29 +/- 2.46 0.023% * 0.0211% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 109 15.79 +/- 3.51 0.009% * 0.0495% (0.64 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 109 17.57 +/- 4.87 0.009% * 0.0469% (0.61 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 109 17.51 +/- 4.21 0.006% * 0.0645% (0.84 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 108 13.39 +/- 5.54 0.029% * 0.0137% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA MET 126 13.53 +/- 5.59 0.085% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 109 11.75 +/- 2.05 0.024% * 0.0135% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 109 28.18 +/- 9.44 0.004% * 0.0658% (0.86 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA ASP- 82 19.69 +/- 7.52 0.027% * 0.0096% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA MET 126 17.61 +/- 5.19 0.012% * 0.0206% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 19.22 +/- 5.80 0.025% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 82 11.12 +/- 2.47 0.121% * 0.0014% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ASP- 82 13.49 +/- 3.47 0.021% * 0.0073% (0.10 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA MET 126 15.75 +/- 4.19 0.012% * 0.0130% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA MET 126 19.87 +/- 8.09 0.023% * 0.0057% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 12.14 +/- 2.00 0.027% * 0.0048% (0.06 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA ASP- 82 20.14 +/- 7.48 0.018% * 0.0069% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 44 11.13 +/- 3.04 0.062% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 108 28.48 +/- 9.51 0.004% * 0.0234% (0.30 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA ASP- 82 13.99 +/- 4.03 0.009% * 0.0088% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 64 17.48 +/- 3.00 0.002% * 0.0404% (0.53 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 25.65 +/- 7.92 0.009% * 0.0083% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 16.40 +/- 3.53 0.004% * 0.0176% (0.23 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 64 15.97 +/- 2.75 0.003% * 0.0188% (0.24 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA MET 126 25.52 +/- 7.68 0.002% * 0.0184% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA ASP- 82 20.09 +/- 5.35 0.004% * 0.0077% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 109 19.97 +/- 5.16 0.002% * 0.0170% (0.22 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 14.07 +/- 3.15 0.015% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 64 27.27 +/- 9.08 0.001% * 0.0396% (0.51 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 109 26.54 +/- 6.64 0.000% * 0.0546% (0.71 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA MET 126 19.66 +/- 7.88 0.007% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA MET 126 27.45 +/- 9.08 0.001% * 0.0221% (0.29 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 44 18.15 +/- 4.40 0.013% * 0.0013% (0.02 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 109 19.79 +/- 4.97 0.002% * 0.0096% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 44 16.00 +/- 2.11 0.004% * 0.0038% (0.05 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 64 27.67 +/- 9.00 0.001% * 0.0288% (0.37 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 64 22.50 +/- 3.95 0.000% * 0.0304% (0.40 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 64 24.56 +/- 4.29 0.000% * 0.0363% (0.47 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 44 19.51 +/- 5.35 0.002% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 82 17.71 +/- 3.59 0.002% * 0.0057% (0.07 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 24.28 +/- 7.68 0.001% * 0.0078% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 108 20.71 +/- 4.69 0.002% * 0.0061% (0.08 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 16.97 +/- 2.56 0.002% * 0.0050% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA GLU- 64 30.29 +/- 5.61 0.000% * 0.0320% (0.42 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 44 19.38 +/- 4.29 0.008% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 44 14.49 +/- 1.64 0.003% * 0.0023% (0.03 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 44 22.27 +/- 6.58 0.001% * 0.0049% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 109 28.84 +/- 7.87 0.000% * 0.0306% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 64 23.09 +/- 5.34 0.001% * 0.0104% (0.14 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 26.94 +/- 6.98 0.000% * 0.0194% (0.25 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 44 22.73 +/- 6.39 0.001% * 0.0036% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 44 17.06 +/- 3.80 0.005% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 108 20.54 +/- 4.46 0.001% * 0.0034% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 64 22.17 +/- 4.48 0.001% * 0.0059% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 29.21 +/- 8.13 0.000% * 0.0109% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 64 30.75 +/- 4.53 0.000% * 0.0376% (0.49 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA MET 126 28.25 +/- 7.57 0.000% * 0.0103% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 25.18 +/- 5.60 0.001% * 0.0035% (0.04 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 30.64 +/- 5.23 0.000% * 0.0237% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 64 24.93 +/- 3.54 0.000% * 0.0083% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 25.38 +/- 3.38 0.000% * 0.0081% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HA LYS+ 44 25.65 +/- 4.47 0.000% * 0.0047% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 25.51 +/- 4.80 0.000% * 0.0040% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HA ASP- 82 30.71 +/- 5.23 0.000% * 0.0098% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 44 26.05 +/- 3.61 0.000% * 0.0029% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 29.97 +/- 4.54 0.000% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 13 chemical-shift based assignments, quality = 0.695, support = 3.67, residual support = 78.5: O HB ILE 29 - QD1 ILE 29 2.82 +/- 0.43 81.276% * 90.0283% (0.69 10.0 1.00 3.70 79.56) = 98.536% kept HB2 LEU 23 - QD1 ILE 29 5.42 +/- 1.80 12.291% * 8.7811% (0.90 1.0 1.00 1.50 7.55) = 1.453% kept HB3 GLU- 56 - QD1 ILE 29 9.93 +/- 3.51 5.873% * 0.1196% (0.92 1.0 1.00 0.02 0.02) = 0.009% T HG2 GLU- 18 - QD1 ILE 29 12.12 +/- 2.16 0.058% * 0.3447% (0.26 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 ILE 29 11.29 +/- 3.21 0.127% * 0.1229% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 ILE 29 11.90 +/- 3.16 0.139% * 0.1112% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QD1 ILE 29 11.19 +/- 2.84 0.112% * 0.1075% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 15.59 +/- 4.17 0.082% * 0.0465% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 ILE 29 15.20 +/- 2.93 0.027% * 0.0245% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 29 16.06 +/- 1.63 0.004% * 0.1075% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QD1 ILE 29 19.36 +/- 4.29 0.004% * 0.0900% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 ILE 29 17.13 +/- 3.37 0.005% * 0.0556% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 20.47 +/- 4.46 0.002% * 0.0603% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 2.04, residual support = 6.88: HB ILE 48 - QD1 ILE 29 5.14 +/- 2.59 75.797% * 60.9243% (0.89 1.99 7.94) = 83.001% kept HB3 GLU- 50 - QD1 ILE 29 7.76 +/- 2.41 24.203% * 39.0757% (0.49 2.29 1.71) = 16.999% kept Distance limit 5.50 A violated in 2 structures by 0.34 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 3.63, residual support = 79.6: O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.02 87.843% * 98.3673% (0.79 10.0 1.00 3.63 79.56) = 99.989% kept HG3 LYS+ 60 - QD1 ILE 29 9.19 +/- 3.32 5.341% * 0.0984% (0.79 1.0 1.00 0.02 0.10) = 0.006% HD3 LYS+ 60 - QD1 ILE 29 9.32 +/- 3.26 2.037% * 0.1114% (0.89 1.0 1.00 0.02 0.10) = 0.003% HB3 LEU 23 - QD1 ILE 29 5.47 +/- 1.69 4.297% * 0.0442% (0.35 1.0 1.00 0.02 7.55) = 0.002% QG2 THR 24 - QD1 ILE 29 7.54 +/- 1.74 0.420% * 0.0855% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 ILE 29 9.19 +/- 1.20 0.020% * 0.1022% (0.82 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - QD1 ILE 29 14.10 +/- 1.59 0.002% * 1.0562% (0.84 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 8.46 +/- 1.29 0.039% * 0.0262% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 14.95 +/- 2.49 0.002% * 0.1087% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 60 chemical-shift based assignments, quality = 0.281, support = 2.08, residual support = 8.44: HG LEU 74 - HA GLU- 75 5.95 +/- 0.94 9.291% * 30.6657% (0.20 3.78 17.69) = 41.921% kept QG2 VAL 87 - HA SER 85 6.43 +/- 0.93 5.793% * 20.8429% (0.29 1.83 0.26) = 17.767% kept QG2 VAL 73 - HA GLU- 75 5.43 +/- 1.35 12.361% * 6.6734% (0.32 0.52 6.39) = 12.137% kept QD1 LEU 17 - HA ARG+ 84 8.10 +/- 4.06 15.778% * 4.6952% (0.36 0.33 0.17) = 10.900% kept QD1 LEU 17 - HA SER 85 7.23 +/- 2.62 10.359% * 4.1794% (0.49 0.22 0.02) = 6.370% kept HG LEU 74 - HA ARG+ 84 8.94 +/- 2.69 2.665% * 9.6244% (0.29 0.82 4.69) = 3.774% kept HG LEU 74 - HA SER 85 8.51 +/- 2.46 3.112% * 6.8049% (0.40 0.43 0.02) = 3.116% kept QG2 VAL 73 - HA ARG+ 84 8.10 +/- 2.42 2.250% * 4.7296% (0.46 0.26 0.02) = 1.566% kept QG2 VAL 62 - HA GLU- 56 10.15 +/- 3.20 2.009% * 3.8884% (0.09 1.14 0.47) = 1.149% kept QG2 VAL 73 - HA SER 85 8.03 +/- 2.30 7.404% * 0.4974% (0.63 0.02 0.02) = 0.542% kept QD1 LEU 17 - HA GLU- 75 8.67 +/- 3.61 8.862% * 0.1983% (0.25 0.02 0.10) = 0.259% QG2 VAL 99 - HA GLU- 75 10.24 +/- 3.92 4.352% * 0.2572% (0.32 0.02 0.15) = 0.165% QG1 VAL 105 - HA SER 85 9.78 +/- 1.81 1.030% * 0.3685% (0.46 0.02 0.02) = 0.056% QG2 VAL 105 - HA ARG+ 84 10.61 +/- 2.63 2.837% * 0.1155% (0.15 0.02 0.02) = 0.048% QG1 VAL 105 - HA ARG+ 84 11.44 +/- 2.58 0.799% * 0.2717% (0.34 0.02 0.02) = 0.032% QG2 VAL 105 - HA SER 85 8.83 +/- 1.95 1.377% * 0.1566% (0.20 0.02 0.02) = 0.032% QG2 VAL 105 - HA GLU- 75 11.82 +/- 3.80 2.455% * 0.0801% (0.10 0.02 0.02) = 0.029% QG2 VAL 87 - HA ARG+ 84 9.24 +/- 0.95 0.616% * 0.1677% (0.21 0.02 0.02) = 0.015% QG1 VAL 105 - HA GLU- 75 12.92 +/- 3.76 0.546% * 0.1885% (0.24 0.02 0.02) = 0.015% QG2 VAL 99 - HA ARG+ 84 12.54 +/- 2.95 0.266% * 0.3708% (0.47 0.02 0.02) = 0.015% QG1 VAL 47 - HA GLU- 75 15.13 +/- 3.91 0.953% * 0.0885% (0.11 0.02 0.02) = 0.012% QD1 LEU 67 - HA GLU- 75 12.88 +/- 3.06 0.648% * 0.1067% (0.13 0.02 0.02) = 0.010% QG2 VAL 99 - HA SER 85 12.04 +/- 2.06 0.127% * 0.5029% (0.63 0.02 0.02) = 0.009% QG2 ILE 29 - HA GLU- 56 11.03 +/- 2.42 1.000% * 0.0562% (0.07 0.02 0.02) = 0.008% QG2 VAL 99 - HA GLU- 56 15.69 +/- 5.10 0.305% * 0.1804% (0.23 0.02 0.02) = 0.008% QD1 LEU 67 - HA ARG+ 84 15.95 +/- 3.62 0.356% * 0.1538% (0.19 0.02 0.02) = 0.008% QD1 LEU 67 - HA SER 85 15.97 +/- 3.45 0.194% * 0.2086% (0.26 0.02 0.02) = 0.006% HG13 ILE 68 - HA GLU- 75 13.51 +/- 2.76 0.214% * 0.1263% (0.16 0.02 0.02) = 0.004% QG1 VAL 47 - HA GLU- 56 11.36 +/- 3.14 0.376% * 0.0621% (0.08 0.02 0.02) = 0.003% HG12 ILE 68 - HA GLU- 75 13.48 +/- 2.68 0.259% * 0.0801% (0.10 0.02 0.02) = 0.003% HG12 ILE 29 - HA GLU- 56 13.43 +/- 3.40 0.262% * 0.0748% (0.09 0.02 0.02) = 0.003% HG12 ILE 29 - HA GLU- 75 16.67 +/- 3.42 0.184% * 0.1067% (0.13 0.02 0.02) = 0.003% QG2 VAL 87 - HA GLU- 75 13.18 +/- 1.99 0.105% * 0.1164% (0.15 0.02 0.02) = 0.002% HG3 LYS+ 63 - HA GLU- 56 12.86 +/- 3.96 0.260% * 0.0405% (0.05 0.02 0.02) = 0.002% HG13 ILE 68 - HA SER 85 16.46 +/- 3.44 0.040% * 0.2470% (0.31 0.02 0.02) = 0.001% QG2 ILE 29 - HA GLU- 75 13.83 +/- 2.35 0.098% * 0.0801% (0.10 0.02 0.02) = 0.001% HG12 ILE 68 - HA SER 85 16.44 +/- 3.54 0.047% * 0.1566% (0.20 0.02 0.02) = 0.001% QG2 ILE 29 - HA ARG+ 84 14.99 +/- 2.79 0.063% * 0.1155% (0.15 0.02 0.02) = 0.001% QG2 ILE 29 - HA SER 85 14.14 +/- 2.22 0.040% * 0.1566% (0.20 0.02 0.02) = 0.001% QG1 VAL 47 - HA ARG+ 84 17.23 +/- 3.77 0.045% * 0.1276% (0.16 0.02 0.02) = 0.001% QG1 VAL 47 - HA SER 85 16.59 +/- 3.46 0.029% * 0.1731% (0.22 0.02 0.02) = 0.001% HG13 ILE 68 - HA ARG+ 84 16.87 +/- 3.37 0.025% * 0.1821% (0.23 0.02 0.02) = 0.001% QD1 LEU 67 - HA GLU- 56 16.18 +/- 3.25 0.048% * 0.0748% (0.09 0.02 0.02) = 0.001% HG12 ILE 68 - HA ARG+ 84 16.92 +/- 3.38 0.026% * 0.1155% (0.15 0.02 0.02) = 0.000% HG12 ILE 29 - HA SER 85 17.52 +/- 2.73 0.010% * 0.2086% (0.26 0.02 0.02) = 0.000% HG12 ILE 29 - HA ARG+ 84 18.54 +/- 3.23 0.012% * 0.1538% (0.19 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 56 21.05 +/- 4.75 0.013% * 0.1391% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 75 18.09 +/- 3.60 0.017% * 0.0974% (0.12 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 56 21.15 +/- 5.83 0.012% * 0.1322% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 56 23.12 +/- 4.77 0.017% * 0.0816% (0.10 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 56 19.47 +/- 3.48 0.008% * 0.0886% (0.11 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 56 21.18 +/- 3.78 0.004% * 0.1784% (0.22 0.02 0.02) = 0.000% QG2 VAL 62 - HA SER 85 20.34 +/- 2.49 0.003% * 0.1904% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 56 21.85 +/- 4.57 0.005% * 0.1138% (0.14 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 56 19.31 +/- 3.94 0.009% * 0.0562% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HA ARG+ 84 20.60 +/- 2.55 0.003% * 0.1404% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA GLU- 75 22.97 +/- 4.89 0.008% * 0.0578% (0.07 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 56 20.92 +/- 4.90 0.006% * 0.0562% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ARG+ 84 26.01 +/- 4.36 0.003% * 0.0833% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA SER 85 25.85 +/- 3.63 0.002% * 0.1130% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 1 diagonal assignment: QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 2.45, residual support = 7.55: QD2 LEU 23 - QD1 ILE 29 4.45 +/- 2.06 100.000% *100.0000% (0.94 2.45 7.55) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.51 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 3.43, residual support = 12.9: O HN SER 85 - HA ARG+ 84 2.33 +/- 0.11 77.136% * 57.7444% (0.19 10.0 3.33 13.88) = 82.305% kept O HN SER 85 - HA SER 85 2.87 +/- 0.03 22.687% * 42.2103% (0.14 10.0 3.87 8.10) = 17.695% kept HN SER 85 - HA GLU- 75 9.59 +/- 2.78 0.176% * 0.0366% (0.12 1.0 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 108 16.55 +/- 3.11 0.001% * 0.0087% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 35 chemical-shift based assignments, quality = 0.148, support = 3.32, residual support = 15.5: O HN LYS+ 108 - HA LYS+ 108 2.50 +/- 0.30 40.201% * 29.7958% (0.11 10.0 4.51 32.14) = 42.157% kept O HN GLU- 109 - HA LYS+ 108 2.99 +/- 0.56 18.298% * 49.1250% (0.19 10.0 3.64 5.79) = 31.637% kept O HN ASN 76 - HA GLU- 75 2.55 +/- 0.45 37.749% * 19.7224% (0.15 10.0 1.00 0.26) = 26.202% kept HN ALA 103 - HA GLU- 75 11.06 +/- 4.25 2.247% * 0.0292% (0.11 1.0 0.02 0.02) = 0.002% HN GLY 114 - HA SER 85 9.16 +/- 2.97 0.472% * 0.0329% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA ARG+ 84 10.79 +/- 4.00 0.160% * 0.0536% (0.21 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 7.84 +/- 2.56 0.390% * 0.0163% (0.06 1.0 0.02 0.69) = 0.000% HN ASN 76 - HA ARG+ 84 9.12 +/- 2.52 0.102% * 0.0413% (0.16 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 7.27 +/- 2.08 0.223% * 0.0188% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 9.83 +/- 2.54 0.058% * 0.0306% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 18 11.69 +/- 3.28 0.024% * 0.0285% (0.11 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 10.56 +/- 2.52 0.020% * 0.0254% (0.10 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 12.01 +/- 3.05 0.011% * 0.0219% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 11.39 +/- 2.88 0.015% * 0.0146% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 16.84 +/- 3.61 0.002% * 0.0956% (0.37 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.03 +/- 1.73 0.006% * 0.0262% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 14.69 +/- 3.46 0.003% * 0.0512% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 14.21 +/- 2.26 0.003% * 0.0276% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 19.17 +/- 4.29 0.001% * 0.0912% (0.35 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 15.45 +/- 3.42 0.004% * 0.0169% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 15.11 +/- 2.19 0.001% * 0.0587% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 17.43 +/- 3.46 0.001% * 0.0580% (0.22 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.26 +/- 2.22 0.003% * 0.0157% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 20.84 +/- 3.78 0.000% * 0.0970% (0.37 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 15.48 +/- 3.14 0.002% * 0.0275% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 15.58 +/- 2.58 0.001% * 0.0356% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.55 +/- 2.54 0.001% * 0.0507% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 19.62 +/- 4.70 0.001% * 0.0553% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 16.74 +/- 2.74 0.001% * 0.0308% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 23.51 +/- 3.73 0.000% * 0.1017% (0.39 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 19.70 +/- 2.05 0.000% * 0.0540% (0.21 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 20.50 +/- 4.88 0.000% * 0.0213% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 23.01 +/- 2.81 0.000% * 0.0625% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 27.09 +/- 6.69 0.000% * 0.0523% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 24.29 +/- 3.82 0.000% * 0.0141% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 30 chemical-shift based assignments, quality = 0.338, support = 4.19, residual support = 25.9: O HN GLU- 109 - HA GLU- 109 2.67 +/- 0.26 29.749% * 62.8376% (0.47 10.0 4.14 26.87) = 60.943% kept O HN LYS+ 108 - HA LYS+ 108 2.50 +/- 0.30 45.685% * 18.5569% (0.14 10.0 4.51 32.14) = 27.638% kept O HN GLU- 109 - HA LYS+ 108 2.99 +/- 0.56 20.026% * 17.4762% (0.13 10.0 3.64 5.79) = 11.410% kept HN LYS+ 108 - HA MET 126 15.42 +/- 6.08 3.016% * 0.0543% (0.40 1.0 0.02 0.02) = 0.005% HN GLU- 50 - HA LYS+ 44 7.86 +/- 2.27 0.233% * 0.2541% (0.07 1.0 0.54 0.97) = 0.002% HN LYS+ 108 - HA GLU- 109 5.21 +/- 0.39 0.748% * 0.0667% (0.50 1.0 0.02 5.79) = 0.002% HN ALA 103 - HA GLU- 18 7.84 +/- 2.56 0.373% * 0.0197% (0.15 1.0 0.02 0.69) = 0.000% HN ALA 103 - HA MET 126 12.56 +/- 6.27 0.116% * 0.0444% (0.33 1.0 0.02 0.28) = 0.000% HN GLU- 109 - HA MET 126 16.32 +/- 5.59 0.012% * 0.0511% (0.38 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 109 13.02 +/- 2.45 0.007% * 0.0545% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 11.39 +/- 2.88 0.016% * 0.0188% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 12.04 +/- 2.17 0.007% * 0.0261% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.26 +/- 2.22 0.004% * 0.0152% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 44 14.19 +/- 2.33 0.003% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 16.74 +/- 2.74 0.001% * 0.0241% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.55 +/- 2.54 0.001% * 0.0227% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 44 18.03 +/- 3.63 0.001% * 0.0185% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA MET 126 22.79 +/- 7.51 0.000% * 0.0423% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 19.49 +/- 1.51 0.000% * 0.0485% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA MET 126 25.62 +/- 7.48 0.000% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 64 23.20 +/- 3.88 0.000% * 0.0508% (0.38 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 109 26.63 +/- 6.44 0.000% * 0.0280% (0.21 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 109 23.93 +/- 3.62 0.000% * 0.0520% (0.39 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 19.70 +/- 2.05 0.000% * 0.0101% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 30.35 +/- 4.81 0.000% * 0.0622% (0.46 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA LYS+ 44 25.34 +/- 4.39 0.000% * 0.0226% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA LYS+ 44 24.95 +/- 4.03 0.000% * 0.0213% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 30.05 +/- 4.27 0.000% * 0.0586% (0.44 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 24.29 +/- 3.82 0.000% * 0.0145% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 27.09 +/- 6.69 0.000% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 21 chemical-shift based assignments, quality = 0.249, support = 3.35, residual support = 11.9: O HN LYS+ 110 - HA GLU- 109 3.18 +/- 0.53 86.342% * 98.9771% (0.25 10.0 3.35 11.93) = 99.994% kept HN LYS+ 110 - HA LYS+ 108 5.50 +/- 1.00 10.855% * 0.0408% (0.10 1.0 0.02 0.02) = 0.005% HN VAL 122 - HA LYS+ 108 12.70 +/- 4.53 1.858% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 12.74 +/- 4.16 0.488% * 0.0408% (0.10 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 109 12.66 +/- 3.35 0.139% * 0.0990% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA MET 126 15.95 +/- 5.19 0.081% * 0.0857% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 109 12.94 +/- 3.68 0.108% * 0.0275% (0.07 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA MET 126 13.55 +/- 2.05 0.025% * 0.0857% (0.22 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 18 15.88 +/- 3.39 0.014% * 0.1084% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 18 14.68 +/- 2.27 0.013% * 0.1084% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA MET 126 11.98 +/- 1.43 0.048% * 0.0238% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 18 15.79 +/- 3.33 0.014% * 0.0301% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA LYS+ 44 23.47 +/- 3.81 0.001% * 0.0597% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 25.98 +/- 8.05 0.008% * 0.0087% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 30.38 +/- 5.86 0.002% * 0.0251% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 28.51 +/- 3.87 0.000% * 0.0901% (0.23 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 31.08 +/- 4.76 0.000% * 0.0901% (0.23 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 44 26.54 +/- 4.31 0.000% * 0.0597% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 44 25.94 +/- 4.77 0.001% * 0.0166% (0.04 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 29.09 +/- 8.05 0.001% * 0.0087% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 28.36 +/- 8.35 0.001% * 0.0024% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 16 chemical-shift based assignments, quality = 0.159, support = 1.47, residual support = 5.93: HE22 GLN 102 - HA GLU- 75 11.13 +/- 5.12 23.516% * 67.7927% (0.16 1.71 7.06) = 83.948% kept QE PHE 34 - HA GLU- 75 11.19 +/- 3.22 12.578% * 9.4223% (0.10 0.36 0.02) = 6.241% kept HE22 GLN 102 - HA ARG+ 84 10.99 +/- 3.59 12.832% * 7.0224% (0.27 0.10 0.02) = 4.745% kept HZ PHE 34 - HA GLU- 75 12.55 +/- 3.49 6.542% * 9.3016% (0.10 0.36 0.02) = 3.205% kept HE22 GLN 102 - HA SER 85 8.88 +/- 3.01 27.680% * 0.9496% (0.19 0.02 0.02) = 1.384% kept QE PHE 34 - HA ARG+ 84 13.09 +/- 2.97 2.764% * 0.8834% (0.18 0.02 0.02) = 0.129% QE PHE 34 - HA SER 85 12.30 +/- 2.13 3.291% * 0.6198% (0.12 0.02 0.02) = 0.107% HZ PHE 34 - HA ARG+ 84 14.49 +/- 3.46 2.042% * 0.8834% (0.18 0.02 0.02) = 0.095% HZ PHE 34 - HA SER 85 13.58 +/- 2.61 2.313% * 0.6198% (0.12 0.02 0.02) = 0.075% HE22 GLN 102 - HA LYS+ 108 14.15 +/- 3.55 2.994% * 0.1632% (0.03 0.02 0.02) = 0.026% HZ2 TRP 51 - HA ARG+ 84 23.01 +/- 4.92 0.357% * 0.8834% (0.18 0.02 0.02) = 0.017% HZ2 TRP 51 - HA SER 85 22.23 +/- 4.52 0.252% * 0.6198% (0.12 0.02 0.02) = 0.008% QE PHE 34 - HA LYS+ 108 18.92 +/- 4.01 1.229% * 0.1065% (0.02 0.02 0.02) = 0.007% HZ2 TRP 51 - HA GLU- 75 21.64 +/- 4.31 0.213% * 0.5189% (0.10 0.02 0.02) = 0.006% HZ2 TRP 51 - HA LYS+ 108 24.36 +/- 8.88 0.902% * 0.1065% (0.02 0.02 0.02) = 0.005% HZ PHE 34 - HA LYS+ 108 20.86 +/- 4.32 0.496% * 0.1065% (0.02 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 8 structures by 1.16 A, kept. Peak 1012 (4.80, 4.28, 56.88 ppm): 30 chemical-shift based assignments, quality = 0.232, support = 2.57, residual support = 6.71: HA GLU- 107 - HA LYS+ 108 4.53 +/- 0.21 52.036% * 16.4212% (0.14 2.59 7.50) = 48.839% kept HA ASN 89 - HA SER 85 5.71 +/- 1.14 20.122% * 31.4781% (0.20 3.32 7.41) = 36.203% kept HA LYS+ 113 - HA ARG+ 84 10.63 +/- 4.38 9.798% * 20.3779% (0.69 0.64 3.03) = 11.412% kept HA LYS+ 113 - HA SER 85 9.12 +/- 3.04 7.040% * 3.3184% (0.65 0.11 0.02) = 1.335% kept HA ASN 89 - HA ARG+ 84 8.88 +/- 1.55 1.353% * 16.5497% (0.22 1.64 1.06) = 1.280% kept HA ASN 89 - HA GLU- 75 10.50 +/- 2.78 2.232% * 6.1316% (0.16 0.82 0.02) = 0.782% kept HA PRO 116 - HA SER 85 8.95 +/- 1.70 3.194% * 0.4139% (0.45 0.02 0.02) = 0.076% HA LYS+ 113 - HA GLU- 75 14.00 +/- 3.62 0.814% * 0.4740% (0.51 0.02 0.02) = 0.022% HA PRO 116 - HA ARG+ 84 11.44 +/- 2.31 0.449% * 0.4399% (0.47 0.02 0.02) = 0.011% HA ASP- 115 - HA SER 85 10.50 +/- 1.98 0.581% * 0.2952% (0.32 0.02 0.02) = 0.010% HA ASP- 115 - HA ARG+ 84 12.12 +/- 3.17 0.461% * 0.3138% (0.34 0.02 0.02) = 0.008% HA MET 97 - HA GLU- 75 12.35 +/- 3.09 0.500% * 0.1725% (0.19 0.02 0.32) = 0.005% HA GLU- 107 - HA ARG+ 84 16.69 +/- 3.46 0.105% * 0.5409% (0.58 0.02 0.02) = 0.003% HA GLU- 107 - HA SER 85 14.74 +/- 2.30 0.094% * 0.5089% (0.55 0.02 0.02) = 0.003% HA PRO 116 - HA GLU- 75 16.09 +/- 3.81 0.140% * 0.3263% (0.35 0.02 0.02) = 0.003% HA LYS+ 113 - HA LYS+ 108 13.63 +/- 2.22 0.184% * 0.1496% (0.16 0.02 0.02) = 0.002% HA PRO 116 - HA LYS+ 108 14.77 +/- 2.84 0.255% * 0.1030% (0.11 0.02 0.02) = 0.002% HA GLU- 107 - HA GLU- 75 18.94 +/- 4.67 0.041% * 0.4013% (0.43 0.02 0.02) = 0.001% HA ASP- 115 - HA GLU- 75 16.97 +/- 3.20 0.055% * 0.2328% (0.25 0.02 0.02) = 0.001% HA ASP- 115 - HA LYS+ 108 15.65 +/- 3.44 0.165% * 0.0735% (0.08 0.02 0.02) = 0.001% HA MET 97 - HA ARG+ 84 16.27 +/- 2.82 0.047% * 0.2325% (0.25 0.02 0.02) = 0.001% HA GLU- 107 - HA GLU- 56 26.93 +/- 8.78 0.055% * 0.1655% (0.18 0.02 0.02) = 0.001% HA ASN 89 - HA LYS+ 108 14.80 +/- 2.20 0.173% * 0.0472% (0.05 0.02 0.02) = 0.000% HA MET 97 - HA SER 85 16.05 +/- 1.78 0.032% * 0.2187% (0.24 0.02 0.02) = 0.000% HA LYS+ 113 - HA GLU- 56 24.85 +/- 7.61 0.019% * 0.1956% (0.21 0.02 0.02) = 0.000% HA MET 97 - HA GLU- 56 20.60 +/- 5.67 0.031% * 0.0711% (0.08 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 56 27.85 +/- 7.07 0.008% * 0.0960% (0.10 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 56 28.33 +/- 5.73 0.003% * 0.1346% (0.14 0.02 0.02) = 0.000% HA MET 97 - HA LYS+ 108 22.32 +/- 3.66 0.005% * 0.0544% (0.06 0.02 0.02) = 0.000% HA ASN 89 - HA GLU- 56 24.37 +/- 4.46 0.005% * 0.0617% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 84 chemical-shift based assignments, quality = 0.111, support = 3.72, residual support = 20.3: O HA PRO 86 - HA SER 85 4.39 +/- 0.04 18.069% * 21.3070% (0.06 10.0 1.00 2.07 4.93) = 43.942% kept HA ASN 89 - HA GLU- 18 4.90 +/- 2.04 29.020% * 10.4143% (0.08 1.0 1.00 6.42 49.17) = 34.495% kept HA ASN 89 - HA SER 85 5.71 +/- 1.14 6.770% * 13.8986% (0.22 1.0 1.00 3.32 7.41) = 10.740% kept HA VAL 73 - HA GLU- 75 6.70 +/- 0.54 1.798% * 28.4346% (0.49 1.0 1.00 3.00 6.39) = 5.834% kept HA VAL 73 - HA GLU- 18 7.02 +/- 2.65 10.400% * 3.1427% (0.10 1.0 1.00 1.69 0.63) = 3.731% kept HA ASN 89 - HA GLU- 75 10.50 +/- 2.78 0.748% * 6.7645% (0.43 1.0 1.00 0.82 0.02) = 0.578% kept HA ASN 89 - HA ARG+ 84 8.88 +/- 1.55 0.377% * 9.5686% (0.30 1.0 1.00 1.64 1.06) = 0.412% HA CYS 121 - HA GLU- 75 20.01 +/- 5.81 4.618% * 0.1357% (0.35 1.0 1.00 0.02 0.02) = 0.072% HA ILE 101 - HA GLU- 75 10.97 +/- 5.44 6.003% * 0.0598% (0.15 1.0 1.00 0.02 8.54) = 0.041% HA GLU- 50 - HA GLU- 56 11.91 +/- 3.61 5.001% * 0.0630% (0.16 1.0 1.00 0.02 0.02) = 0.036% HA VAL 99 - HA GLU- 75 11.36 +/- 4.01 0.977% * 0.1357% (0.35 1.0 1.00 0.02 0.15) = 0.015% HA LYS+ 111 - HA LYS+ 108 8.97 +/- 1.68 0.497% * 0.2665% (0.69 1.0 1.00 0.02 0.02) = 0.015% HA LYS+ 111 - HA GLU- 109 6.52 +/- 0.78 2.503% * 0.0464% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA LYS+ 111 - HA ARG+ 84 14.57 +/- 4.11 0.661% * 0.1634% (0.42 1.0 1.00 0.02 0.02) = 0.012% HA VAL 99 - HA GLU- 18 9.44 +/- 2.89 3.225% * 0.0267% (0.07 1.0 1.00 0.02 0.02) = 0.010% HA ILE 100 - HA GLU- 75 11.18 +/- 4.93 1.437% * 0.0534% (0.14 1.0 1.00 0.02 0.02) = 0.009% HA CYS 121 - HA LYS+ 108 12.77 +/- 4.03 0.479% * 0.1563% (0.40 1.0 1.00 0.02 0.02) = 0.009% HA PRO 86 - HA ARG+ 84 6.78 +/- 0.22 1.353% * 0.0297% (0.08 1.0 1.00 0.02 2.77) = 0.005% HA VAL 73 - HA ARG+ 84 10.44 +/- 2.67 0.229% * 0.1338% (0.35 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 111 - HA GLU- 75 17.06 +/- 4.82 0.129% * 0.2313% (0.60 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 111 - HA SER 85 12.92 +/- 2.47 0.143% * 0.1174% (0.30 1.0 1.00 0.02 0.02) = 0.002% HA ILE 101 - HA SER 85 9.81 +/- 1.92 0.529% * 0.0303% (0.08 1.0 1.00 0.02 0.02) = 0.002% HA VAL 73 - HA SER 85 10.21 +/- 2.35 0.166% * 0.0961% (0.25 1.0 1.00 0.02 0.02) = 0.002% HA ILE 100 - HA GLU- 18 9.37 +/- 2.24 1.524% * 0.0105% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB THR 24 - HA GLU- 56 12.70 +/- 3.59 0.104% * 0.1502% (0.39 1.0 1.00 0.02 0.02) = 0.002% HA VAL 99 - HA LYS+ 108 18.54 +/- 4.64 0.076% * 0.1563% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA ILE 101 - HA GLU- 18 8.25 +/- 1.77 0.893% * 0.0118% (0.03 1.0 1.00 0.02 0.73) = 0.001% HA VAL 99 - HA GLU- 56 18.66 +/- 5.79 0.092% * 0.0868% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HA GLU- 56 25.88 +/- 7.97 0.050% * 0.1479% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA ILE 101 - HA LYS+ 108 14.71 +/- 4.39 0.102% * 0.0689% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA ARG+ 84 12.59 +/- 3.50 0.183% * 0.0377% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB THR 24 - HA LYS+ 108 22.15 +/- 7.89 0.024% * 0.2706% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA SER 85 11.63 +/- 2.32 0.232% * 0.0271% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA ILE 101 - HA ARG+ 84 11.67 +/- 2.58 0.148% * 0.0422% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA GLU- 56 19.02 +/- 5.68 0.183% * 0.0341% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA CYS 121 - HA SER 85 13.73 +/- 3.37 0.081% * 0.0689% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA CYS 121 - HA GLU- 109 12.71 +/- 3.39 0.191% * 0.0272% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HA LYS+ 108 14.80 +/- 2.20 0.025% * 0.1902% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA VAL 99 - HA SER 85 13.27 +/- 1.97 0.055% * 0.0689% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA VAL 99 - HA ARG+ 84 13.96 +/- 2.79 0.038% * 0.0959% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB THR 24 - HA ARG+ 84 22.34 +/- 5.02 0.020% * 0.1660% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB THR 24 - HA SER 85 21.30 +/- 4.78 0.027% * 0.1193% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 75 13.12 +/- 2.58 0.072% * 0.0420% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 73 - HA GLU- 109 19.15 +/- 3.52 0.006% * 0.3799% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 56 13.05 +/- 2.98 0.050% * 0.0426% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 109 14.24 +/- 4.44 0.155% * 0.0120% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ILE 100 - HA LYS+ 108 16.74 +/- 4.50 0.030% * 0.0615% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA ARG+ 84 21.78 +/- 4.99 0.038% * 0.0471% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA LYS+ 108 22.18 +/- 7.62 0.022% * 0.0768% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 56 16.45 +/- 3.53 0.020% * 0.0806% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 18 14.51 +/- 2.53 0.034% * 0.0455% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 75 16.84 +/- 3.90 0.011% * 0.1261% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA GLU- 109 14.37 +/- 2.53 0.037% * 0.0331% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 75 21.91 +/- 4.46 0.011% * 0.0985% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA ARG+ 84 16.66 +/- 3.38 0.011% * 0.0959% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HA LYS+ 108 19.71 +/- 3.48 0.005% * 0.2181% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 18 11.13 +/- 1.72 0.090% * 0.0083% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA LYS+ 108 16.33 +/- 2.94 0.015% * 0.0484% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 75 21.30 +/- 3.92 0.002% * 0.2350% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 18 16.30 +/- 3.67 0.020% * 0.0267% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA VAL 99 - HA GLU- 109 17.82 +/- 4.76 0.018% * 0.0272% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 56 20.79 +/- 5.48 0.013% * 0.0382% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA SER 85 20.81 +/- 4.35 0.013% * 0.0338% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 109 15.65 +/- 3.28 0.049% * 0.0084% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 109 21.68 +/- 7.53 0.008% * 0.0471% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ILE 100 - HA GLU- 109 16.19 +/- 4.58 0.028% * 0.0107% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 18 16.54 +/- 3.41 0.010% * 0.0248% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 18 18.69 +/- 2.65 0.005% * 0.0462% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA ARG+ 84 20.00 +/- 4.12 0.003% * 0.0891% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 56 29.34 +/- 7.97 0.003% * 0.0868% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA LYS+ 108 27.64 +/- 7.59 0.002% * 0.1135% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 75 20.82 +/- 3.66 0.003% * 0.0666% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA GLU- 56 24.37 +/- 4.46 0.002% * 0.1055% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 109 21.60 +/- 7.35 0.012% * 0.0134% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA SER 85 19.89 +/- 3.90 0.002% * 0.0640% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA ARG+ 84 24.47 +/- 4.39 0.002% * 0.0696% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HA GLU- 56 24.80 +/- 3.75 0.001% * 0.1211% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 18 18.06 +/- 2.40 0.006% * 0.0131% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA SER 85 23.96 +/- 3.57 0.002% * 0.0500% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA LYS+ 108 26.76 +/- 3.31 0.001% * 0.1453% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 18 20.98 +/- 3.06 0.003% * 0.0194% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 109 27.20 +/- 7.33 0.003% * 0.0198% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 56 28.08 +/- 5.00 0.001% * 0.0268% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 109 26.10 +/- 2.51 0.000% * 0.0253% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1021 (4.26, 4.26, 56.70 ppm): 4 diagonal assignments: HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) kept HA SER 85 - HA SER 85 (0.22) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 109 - HA GLU- 109 (0.43) kept HA GLU- 18 - HA GLU- 18 (0.12) kept HA GLU- 64 - HA GLU- 64 (0.11) kept HA LYS+ 108 - HA LYS+ 108 (0.04) kept HA LYS+ 44 - HA LYS+ 44 (0.03) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 72 chemical-shift based assignments, quality = 0.496, support = 3.36, residual support = 32.4: O HB2 LYS+ 108 - HA LYS+ 108 2.80 +/- 0.16 22.606% * 73.9047% (0.65 10.0 1.00 3.62 32.14) = 70.290% kept O T HB3 GLU- 75 - HA GLU- 75 2.71 +/- 0.25 27.235% * 19.8205% (0.17 10.0 10.00 2.92 27.76) = 22.710% kept O HB2 GLU- 18 - HA GLU- 18 2.56 +/- 0.23 39.539% * 4.2034% (0.04 10.0 1.00 2.20 50.35) = 6.992% kept HG2 PRO 86 - HA SER 85 4.43 +/- 0.18 1.371% * 0.0443% (0.39 1.0 1.00 0.02 4.93) = 0.003% HG3 PRO 104 - HA SER 85 7.13 +/- 1.67 1.516% * 0.0251% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 104 - HA GLU- 18 7.20 +/- 2.55 5.283% * 0.0033% (0.03 1.0 1.00 0.02 0.72) = 0.001% HG3 PRO 104 - HA GLU- 75 11.90 +/- 3.67 0.289% * 0.0393% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 7.46 +/- 1.83 0.590% * 0.0188% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 75 10.49 +/- 3.12 0.205% * 0.0503% (0.44 1.0 1.00 0.02 0.28) = 0.000% HB VAL 105 - HA LYS+ 108 8.74 +/- 2.20 0.159% * 0.0500% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 85 8.85 +/- 2.59 0.233% * 0.0321% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 9.83 +/- 2.46 0.124% * 0.0241% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA ARG+ 84 8.07 +/- 0.66 0.040% * 0.0566% (0.49 1.0 1.00 0.02 2.77) = 0.000% HB2 PRO 112 - HA ARG+ 84 11.64 +/- 3.81 0.089% * 0.0174% (0.15 1.0 1.00 0.02 0.62) = 0.000% HG3 PRO 104 - HA ARG+ 84 10.02 +/- 2.00 0.043% * 0.0320% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA ARG+ 84 10.99 +/- 3.07 0.021% * 0.0410% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA ARG+ 84 13.03 +/- 3.04 0.018% * 0.0473% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 11.41 +/- 2.95 0.162% * 0.0048% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 11.83 +/- 2.37 0.033% * 0.0229% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 75 14.56 +/- 4.48 0.010% * 0.0580% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA ARG+ 84 12.44 +/- 3.72 0.025% * 0.0217% (0.19 1.0 1.00 0.02 0.62) = 0.000% HB VAL 105 - HA SER 85 10.83 +/- 2.06 0.013% * 0.0370% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ARG+ 84 10.28 +/- 2.60 0.028% * 0.0162% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 18 10.52 +/- 2.76 0.025% * 0.0166% (0.01 1.0 10.00 0.02 0.28) = 0.000% HG2 PRO 86 - HA GLU- 75 12.61 +/- 2.25 0.006% * 0.0694% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 85 10.16 +/- 2.55 0.026% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.09 +/- 2.04 0.010% * 0.0339% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 14.69 +/- 3.93 0.025% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 56 14.02 +/- 3.36 0.011% * 0.0260% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 75 14.99 +/- 4.10 0.011% * 0.0213% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA LYS+ 108 15.80 +/- 3.53 0.004% * 0.0598% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 18.40 +/- 3.95 0.003% * 0.0699% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 85 10.96 +/- 2.66 0.013% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 108 12.43 +/- 2.18 0.010% * 0.0183% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA SER 85 11.04 +/- 2.10 0.014% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 18 8.91 +/- 1.98 0.125% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 15.79 +/- 3.97 0.006% * 0.0266% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 13.30 +/- 3.14 0.009% * 0.0147% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 14.81 +/- 3.43 0.004% * 0.0295% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 18 9.68 +/- 1.42 0.018% * 0.0058% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 27.52 +/- 9.29 0.002% * 0.0521% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 13.29 +/- 3.31 0.007% * 0.0094% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 16.68 +/- 2.76 0.001% * 0.0548% (0.48 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 20.54 +/- 4.46 0.000% * 0.1709% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 20.68 +/- 4.77 0.001% * 0.0857% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA LYS+ 108 17.32 +/- 2.98 0.001% * 0.0434% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 15.37 +/- 2.98 0.002% * 0.0254% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 25.33 +/- 7.92 0.002% * 0.0161% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 18 12.19 +/- 2.42 0.011% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 18 12.65 +/- 2.68 0.010% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 17.97 +/- 4.07 0.001% * 0.0147% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 15.40 +/- 3.44 0.002% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 75 21.39 +/- 4.83 0.000% * 0.0429% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 20.40 +/- 4.91 0.001% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 56 25.10 +/- 7.75 0.001% * 0.0129% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 56 24.58 +/- 6.12 0.000% * 0.0352% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 18 13.50 +/- 2.67 0.004% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 19.25 +/- 4.14 0.001% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 25.98 +/- 4.93 0.000% * 0.1203% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 18.01 +/- 2.74 0.001% * 0.0072% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 56 23.78 +/- 4.06 0.000% * 0.0305% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ARG+ 84 24.37 +/- 4.34 0.000% * 0.0349% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 21.18 +/- 4.21 0.000% * 0.0120% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 20.65 +/- 3.85 0.000% * 0.0094% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 24.46 +/- 4.59 0.000% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 26.86 +/- 4.40 0.000% * 0.0421% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 85 24.24 +/- 3.66 0.000% * 0.0274% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 56 27.71 +/- 6.20 0.000% * 0.0179% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 16.47 +/- 2.43 0.001% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 29.95 +/- 4.66 0.000% * 0.0369% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 21.22 +/- 3.71 0.000% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 26.51 +/- 4.27 0.000% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 70 chemical-shift based assignments, quality = 0.419, support = 3.06, residual support = 27.4: O HB3 GLU- 109 - HA GLU- 109 2.88 +/- 0.17 39.349% * 88.2270% (0.46 10.0 1.00 3.00 26.87) = 90.225% kept O HB2 LYS+ 108 - HA LYS+ 108 2.80 +/- 0.16 48.021% * 7.8258% (0.04 10.0 1.00 3.62 32.14) = 9.767% kept HG3 PRO 104 - HA GLU- 18 7.20 +/- 2.55 5.859% * 0.0272% (0.14 1.0 1.00 0.02 0.72) = 0.004% HB3 GLU- 109 - HA LYS+ 108 5.35 +/- 0.60 1.388% * 0.0395% (0.21 1.0 1.00 0.02 5.79) = 0.001% HB3 LYS+ 55 - HA GLU- 56 4.62 +/- 0.54 3.121% * 0.0072% (0.04 1.0 1.00 0.02 18.48) = 0.001% HB2 LYS+ 108 - HA GLU- 109 5.60 +/- 0.63 1.157% * 0.0175% (0.09 1.0 1.00 0.02 5.79) = 0.001% T HB2 GLU- 75 - HA GLU- 18 11.15 +/- 3.15 0.044% * 0.2216% (0.12 1.0 10.00 0.02 0.28) = 0.000% HG2 PRO 112 - HA GLU- 109 9.31 +/- 1.73 0.216% * 0.0273% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 18 8.89 +/- 1.94 0.171% * 0.0322% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA MET 126 12.88 +/- 5.92 0.131% * 0.0358% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 44 10.58 +/- 2.89 0.092% * 0.0235% (0.12 1.0 1.00 0.02 1.67) = 0.000% HB VAL 122 - HA LYS+ 108 13.69 +/- 5.18 0.053% * 0.0395% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 109 20.17 +/- 5.42 0.003% * 0.4652% (0.24 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA LYS+ 44 14.10 +/- 2.50 0.006% * 0.2229% (0.12 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 109 19.19 +/- 4.75 0.017% * 0.0676% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA MET 126 16.96 +/- 5.40 0.021% * 0.0552% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA MET 126 20.47 +/- 7.95 0.004% * 0.2912% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 109 14.25 +/- 4.16 0.011% * 0.0884% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.09 +/- 2.04 0.025% * 0.0256% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA MET 126 16.33 +/- 6.12 0.057% * 0.0110% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 18 11.93 +/- 2.07 0.015% * 0.0413% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 11.21 +/- 2.18 0.050% * 0.0122% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA MET 126 12.00 +/- 1.00 0.009% * 0.0553% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 109 14.31 +/- 2.62 0.005% * 0.0867% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 64 14.91 +/- 3.16 0.009% * 0.0502% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA MET 126 16.42 +/- 5.98 0.027% * 0.0171% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 109 12.76 +/- 1.73 0.008% * 0.0572% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 18 13.07 +/- 3.05 0.032% * 0.0130% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA LYS+ 44 17.51 +/- 3.56 0.002% * 0.1615% (0.08 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA MET 126 16.34 +/- 4.40 0.005% * 0.0543% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 64 30.37 +/- 6.93 0.003% * 0.0692% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 64 16.85 +/- 3.73 0.003% * 0.0529% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 64 22.45 +/- 4.35 0.000% * 0.3639% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 19.95 +/- 5.03 0.005% * 0.0302% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 12.34 +/- 1.95 0.013% * 0.0105% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 109 14.13 +/- 2.87 0.006% * 0.0220% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 15.44 +/- 2.81 0.003% * 0.0388% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA MET 126 15.97 +/- 4.65 0.009% * 0.0138% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 18 16.53 +/- 3.45 0.003% * 0.0421% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 109 26.28 +/- 8.76 0.002% * 0.0642% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 122 - HA LYS+ 44 26.11 +/- 5.53 0.000% * 0.3069% (0.16 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA MET 126 18.89 +/- 6.45 0.002% * 0.0423% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 18 16.48 +/- 2.37 0.002% * 0.0420% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 15.06 +/- 3.05 0.006% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 26.64 +/- 9.02 0.002% * 0.0287% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 44 18.46 +/- 4.02 0.002% * 0.0199% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 25.11 +/- 8.15 0.014% * 0.0031% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 108 20.91 +/- 5.04 0.001% * 0.0208% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 27.06 +/- 8.64 0.002% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 56 28.39 +/- 8.96 0.002% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA MET 126 26.17 +/- 7.58 0.000% * 0.0402% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 18.49 +/- 3.80 0.002% * 0.0076% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HA LYS+ 44 23.34 +/- 3.49 0.000% * 0.0765% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 18.01 +/- 2.74 0.001% * 0.0083% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 24.07 +/- 3.89 0.000% * 0.0447% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 27.52 +/- 9.29 0.005% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 18 22.82 +/- 2.82 0.000% * 0.0306% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 44 22.75 +/- 3.74 0.000% * 0.0301% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 27.61 +/- 4.49 0.000% * 0.0678% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA LYS+ 44 24.91 +/- 3.86 0.000% * 0.0306% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 64 30.02 +/- 3.98 0.000% * 0.0690% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 21.64 +/- 4.05 0.000% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 26.60 +/- 4.99 0.000% * 0.0214% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 27.62 +/- 5.88 0.000% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 24.46 +/- 4.59 0.000% * 0.0064% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 64 28.39 +/- 4.69 0.000% * 0.0172% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 31.20 +/- 4.90 0.000% * 0.0137% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LYS+ 44 26.26 +/- 4.25 0.000% * 0.0061% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 56 26.42 +/- 4.78 0.000% * 0.0052% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 28.17 +/- 5.47 0.000% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 72 chemical-shift based assignments, quality = 0.063, support = 3.97, residual support = 29.6: O T HG3 LYS+ 108 - HA LYS+ 108 2.93 +/- 0.63 61.668% * 43.4790% (0.05 10.0 10.00 4.06 32.14) = 84.920% kept HG3 LYS+ 108 - HA GLU- 109 5.32 +/- 1.34 12.010% * 16.8638% (0.17 1.0 1.00 2.38 5.79) = 6.415% kept HG LEU 74 - HA GLU- 18 6.68 +/- 3.00 9.988% * 15.6559% (0.09 1.0 1.00 4.14 24.37) = 4.952% kept HD3 LYS+ 44 - HA LYS+ 44 4.37 +/- 0.67 9.570% * 12.1425% (0.07 1.0 1.00 4.47 20.14) = 3.680% kept HD3 LYS+ 44 - HA GLU- 64 10.52 +/- 4.64 1.725% * 0.1308% (0.16 1.0 1.00 0.02 0.02) = 0.007% T QG2 THR 39 - HA LYS+ 44 8.59 +/- 1.25 0.330% * 0.5430% (0.07 1.0 10.00 0.02 0.02) = 0.006% HD3 LYS+ 20 - HA GLU- 18 7.87 +/- 1.93 0.954% * 0.1658% (0.20 1.0 1.00 0.02 0.02) = 0.005% T QG2 THR 38 - HA LYS+ 44 9.56 +/- 1.64 0.112% * 1.1584% (0.14 1.0 10.00 0.02 0.02) = 0.004% QB ALA 42 - HA LYS+ 44 6.40 +/- 0.23 0.796% * 0.1255% (0.15 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 20 - HA GLU- 18 6.82 +/- 1.07 1.162% * 0.0347% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA GLU- 18 6.87 +/- 0.91 0.444% * 0.0786% (0.10 1.0 1.00 0.02 0.02) = 0.001% T QB ALA 37 - HA LYS+ 44 12.69 +/- 1.72 0.025% * 1.1584% (0.14 1.0 10.00 0.02 0.02) = 0.001% HG LEU 74 - HA LYS+ 44 13.88 +/- 4.16 0.349% * 0.0624% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA LYS+ 44 11.61 +/- 2.37 0.142% * 0.1368% (0.17 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HA GLU- 64 11.21 +/- 2.02 0.062% * 0.3024% (0.37 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA MET 126 16.69 +/- 7.27 0.035% * 0.2927% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA MET 126 16.26 +/- 6.89 0.029% * 0.1387% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 44 11.68 +/- 2.07 0.058% * 0.0649% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA MET 126 17.19 +/- 6.70 0.031% * 0.1161% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA MET 126 16.08 +/- 7.23 0.058% * 0.0612% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 64 12.76 +/- 2.37 0.022% * 0.1308% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA MET 126 17.46 +/- 6.01 0.059% * 0.0477% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 44 11.59 +/- 2.23 0.075% * 0.0286% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 108 18.24 +/- 4.21 0.019% * 0.1096% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 64 14.94 +/- 2.31 0.007% * 0.2791% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 18 13.08 +/- 2.37 0.010% * 0.1403% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 18 12.10 +/- 2.98 0.049% * 0.0270% (0.03 1.0 1.00 0.02 0.11) = 0.000% QB ALA 42 - HA GLU- 18 14.38 +/- 2.18 0.009% * 0.1520% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 109 17.45 +/- 3.62 0.004% * 0.3572% (0.43 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 108 14.52 +/- 3.40 0.073% * 0.0179% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 109 12.41 +/- 2.21 0.022% * 0.0583% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA MET 126 17.38 +/- 6.47 0.008% * 0.1335% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 64 17.12 +/- 3.30 0.003% * 0.3297% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA GLU- 109 17.35 +/- 3.57 0.005% * 0.1693% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 78 - HA LYS+ 44 22.04 +/- 4.62 0.002% * 0.3221% (0.04 1.0 10.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 64 17.55 +/- 2.41 0.002% * 0.2791% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 17.51 +/- 3.33 0.004% * 0.1629% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 19.54 +/- 4.36 0.004% * 0.1503% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 18 15.79 +/- 2.38 0.004% * 0.1403% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA GLU- 64 17.68 +/- 3.10 0.003% * 0.1563% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 109 21.56 +/- 6.64 0.006% * 0.0841% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 64 26.18 +/- 6.36 0.005% * 0.0776% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 18 15.50 +/- 2.13 0.005% * 0.0658% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA GLU- 109 17.38 +/- 3.20 0.004% * 0.0747% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA MET 126 20.91 +/- 4.66 0.001% * 0.2478% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 18 18.20 +/- 3.37 0.004% * 0.0658% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 108 18.08 +/- 3.98 0.005% * 0.0519% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA GLU- 64 17.62 +/- 3.06 0.003% * 0.0690% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA MET 126 21.73 +/- 4.32 0.001% * 0.2684% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 109 22.10 +/- 3.95 0.001% * 0.3024% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 108 18.03 +/- 3.94 0.008% * 0.0229% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 18 15.50 +/- 3.24 0.004% * 0.0390% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 109 22.49 +/- 3.20 0.000% * 0.3275% (0.40 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 18 17.79 +/- 2.36 0.002% * 0.0658% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 44 19.67 +/- 5.68 0.006% * 0.0223% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA MET 126 23.51 +/- 4.84 0.001% * 0.2478% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 18.27 +/- 3.22 0.002% * 0.0500% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 109 24.09 +/- 3.98 0.000% * 0.3024% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA LYS+ 44 26.21 +/- 4.65 0.000% * 0.5430% (0.07 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 108 22.37 +/- 6.60 0.003% * 0.0258% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA MET 126 22.84 +/- 4.80 0.001% * 0.1161% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA LYS+ 108 22.57 +/- 4.61 0.001% * 0.0928% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 109 23.69 +/- 2.74 0.000% * 0.1417% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 109 27.11 +/- 4.55 0.000% * 0.1417% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA MET 126 25.70 +/- 5.49 0.000% * 0.1161% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA LYS+ 108 24.62 +/- 4.56 0.000% * 0.0928% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA MET 126 24.09 +/- 7.43 0.001% * 0.0689% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA LYS+ 108 23.02 +/- 3.54 0.000% * 0.1005% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 64 24.54 +/- 4.60 0.001% * 0.0538% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 64 31.16 +/- 5.43 0.000% * 0.1308% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 108 24.26 +/- 3.11 0.000% * 0.0435% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA LYS+ 108 27.80 +/- 4.93 0.000% * 0.0435% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 84 chemical-shift based assignments, quality = 0.224, support = 2.74, residual support = 13.9: HG LEU 74 - HA GLU- 18 6.68 +/- 3.00 7.462% * 47.6681% (0.33 4.14 24.37) = 47.490% kept QG1 VAL 47 - HA LYS+ 44 4.20 +/- 1.48 28.682% * 7.3318% (0.13 1.61 4.27) = 28.079% kept QG2 VAL 47 - HA LYS+ 44 4.64 +/- 1.72 23.179% * 5.7505% (0.15 1.11 4.27) = 17.797% kept QD1 LEU 90 - HA GLU- 18 7.40 +/- 2.07 3.774% * 4.4466% (0.14 0.92 0.30) = 2.241% kept QD1 LEU 67 - HA LYS+ 44 7.41 +/- 1.75 1.234% * 7.3133% (0.12 1.79 2.72) = 1.205% kept HG LEU 74 - HA GLU- 75 5.95 +/- 0.94 1.493% * 5.5163% (0.04 3.78 17.69) = 1.100% kept HG13 ILE 68 - HA LYS+ 44 7.70 +/- 1.73 0.661% * 12.2380% (0.10 3.39 10.01) = 1.081% kept QG2 VAL 105 - HA LYS+ 108 7.57 +/- 1.85 4.162% * 0.8394% (0.11 0.22 0.02) = 0.467% QG2 ILE 100 - HA GLU- 18 8.30 +/- 2.23 1.642% * 1.6654% (0.15 0.31 0.02) = 0.365% QG2 VAL 47 - HA GLU- 75 15.04 +/- 4.38 3.839% * 0.0477% (0.07 0.02 0.02) = 0.024% QG2 VAL 105 - HA GLU- 75 11.82 +/- 3.80 3.508% * 0.0441% (0.06 0.02 0.02) = 0.021% QG2 ILE 100 - HA GLU- 75 9.26 +/- 4.21 10.063% * 0.0137% (0.02 0.02 0.02) = 0.018% QG1 VAL 40 - HA GLU- 75 14.80 +/- 3.91 3.111% * 0.0441% (0.06 0.02 0.02) = 0.018% QG1 VAL 80 - HA GLU- 75 7.15 +/- 1.96 1.730% * 0.0550% (0.08 0.02 0.02) = 0.013% QG2 VAL 105 - HA GLU- 109 7.57 +/- 2.54 1.145% * 0.0702% (0.10 0.02 0.02) = 0.011% QG2 VAL 87 - HA GLU- 18 9.25 +/- 1.85 0.276% * 0.2806% (0.40 0.02 0.02) = 0.010% QG2 VAL 125 - HA GLU- 18 14.26 +/- 5.09 0.191% * 0.3623% (0.52 0.02 0.02) = 0.009% QG1 VAL 122 - HA GLU- 18 13.27 +/- 2.83 0.129% * 0.4186% (0.60 0.02 0.02) = 0.007% QG1 VAL 40 - HA LYS+ 44 7.91 +/- 1.37 0.528% * 0.0953% (0.14 0.02 0.02) = 0.007% QG2 VAL 105 - HA GLU- 18 9.50 +/- 2.50 0.144% * 0.3473% (0.49 0.02 0.02) = 0.007% QG1 VAL 122 - HA GLU- 75 16.49 +/- 4.85 0.516% * 0.0531% (0.08 0.02 0.02) = 0.004% HG13 ILE 68 - HA GLU- 18 11.91 +/- 3.92 0.101% * 0.2631% (0.37 0.02 0.02) = 0.004% QG1 VAL 80 - HA GLU- 18 11.62 +/- 3.02 0.047% * 0.4338% (0.62 0.02 0.02) = 0.003% QG2 VAL 47 - HA GLU- 64 9.96 +/- 2.83 0.357% * 0.0554% (0.08 0.02 0.02) = 0.003% QG1 VAL 40 - HA GLU- 18 13.92 +/- 2.81 0.055% * 0.3473% (0.49 0.02 0.02) = 0.003% QG1 VAL 47 - HA GLU- 64 10.17 +/- 2.85 0.367% * 0.0488% (0.07 0.02 0.02) = 0.002% QD1 LEU 67 - HA GLU- 64 8.82 +/- 1.25 0.301% * 0.0438% (0.06 0.02 0.02) = 0.002% QG2 VAL 122 - HA GLU- 18 14.07 +/- 3.02 0.054% * 0.2282% (0.33 0.02 0.02) = 0.002% QG1 VAL 122 - HA LYS+ 108 10.96 +/- 3.87 0.114% * 0.0917% (0.13 0.02 0.02) = 0.001% HG LEU 74 - HA LYS+ 44 13.88 +/- 4.16 0.147% * 0.0632% (0.09 0.02 0.02) = 0.001% QG1 VAL 122 - HA GLU- 109 11.52 +/- 3.21 0.087% * 0.0846% (0.12 0.02 0.02) = 0.001% QG2 VAL 122 - HA LYS+ 108 11.71 +/- 4.59 0.141% * 0.0500% (0.07 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 18 13.34 +/- 2.77 0.016% * 0.3315% (0.47 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 75 15.13 +/- 3.91 0.110% * 0.0420% (0.06 0.02 0.02) = 0.001% QG1 VAL 80 - HA GLU- 109 15.93 +/- 4.21 0.040% * 0.0877% (0.12 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 18 13.66 +/- 2.50 0.009% * 0.3763% (0.54 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 64 12.80 +/- 3.37 0.064% * 0.0511% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 18 13.26 +/- 2.22 0.008% * 0.2980% (0.42 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 109 13.34 +/- 3.04 0.034% * 0.0567% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 109 12.23 +/- 3.69 0.030% * 0.0461% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 108 16.35 +/- 4.43 0.014% * 0.0950% (0.14 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 75 12.88 +/- 3.06 0.031% * 0.0378% (0.05 0.02 0.02) = 0.000% QG2 ILE 100 - HA LYS+ 44 12.57 +/- 3.04 0.038% * 0.0297% (0.04 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 108 13.72 +/- 2.82 0.018% * 0.0615% (0.09 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 108 13.84 +/- 3.79 0.051% * 0.0212% (0.03 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 75 13.51 +/- 2.76 0.030% * 0.0334% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 109 13.68 +/- 4.26 0.051% * 0.0195% (0.03 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 11.10 +/- 2.36 0.052% * 0.0122% (0.02 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 75 17.51 +/- 4.35 0.021% * 0.0289% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 44 17.73 +/- 3.51 0.005% * 0.0953% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 108 15.45 +/- 4.57 0.006% * 0.0794% (0.11 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 109 14.12 +/- 3.63 0.020% * 0.0219% (0.03 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 18.29 +/- 3.91 0.003% * 0.1191% (0.17 0.02 0.02) = 0.000% QG2 ILE 100 - HA LYS+ 108 14.69 +/- 3.51 0.015% * 0.0237% (0.03 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 64 13.59 +/- 1.35 0.009% * 0.0387% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 13.18 +/- 1.99 0.010% * 0.0356% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 44 21.01 +/- 5.23 0.003% * 0.0994% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 75 17.87 +/- 5.69 0.007% * 0.0460% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 17.51 +/- 3.33 0.007% * 0.0465% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 64 25.65 +/- 5.78 0.008% * 0.0336% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 44 18.88 +/- 3.33 0.003% * 0.0770% (0.11 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 109 16.16 +/- 3.36 0.003% * 0.0733% (0.10 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 64 15.80 +/- 3.51 0.013% * 0.0159% (0.02 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 64 24.86 +/- 5.82 0.003% * 0.0616% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 18.27 +/- 3.22 0.004% * 0.0504% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 44 17.17 +/- 4.07 0.007% * 0.0265% (0.04 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 21.24 +/- 4.76 0.001% * 0.1149% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 19.54 +/- 4.36 0.004% * 0.0339% (0.05 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 108 20.47 +/- 5.06 0.002% * 0.0726% (0.10 0.02 0.02) = 0.000% QG2 VAL 47 - HA LYS+ 108 20.83 +/- 4.97 0.001% * 0.0824% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 64 21.82 +/- 4.44 0.001% * 0.0638% (0.09 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 109 20.51 +/- 4.25 0.001% * 0.0761% (0.11 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 64 24.51 +/- 7.41 0.001% * 0.0533% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HA LYS+ 44 22.15 +/- 4.51 0.001% * 0.0626% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 109 20.14 +/- 3.99 0.001% * 0.0670% (0.10 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 64 21.79 +/- 3.85 0.001% * 0.0511% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 23.04 +/- 3.85 0.001% * 0.0413% (0.06 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 109 22.95 +/- 3.74 0.000% * 0.0702% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 109 22.16 +/- 2.45 0.000% * 0.0602% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 108 22.74 +/- 3.18 0.000% * 0.0653% (0.09 0.02 0.02) = 0.000% QG1 VAL 40 - HA LYS+ 108 23.51 +/- 4.25 0.000% * 0.0761% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 109 23.22 +/- 2.33 0.000% * 0.0532% (0.08 0.02 0.02) = 0.000% HG13 ILE 68 - HA LYS+ 108 23.77 +/- 3.03 0.000% * 0.0576% (0.08 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 22.01 +/- 4.42 0.001% * 0.0142% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 5 chemical-shift based assignments, quality = 0.0885, support = 0.02, residual support = 0.02: HN GLY 26 - HA LYS+ 44 11.98 +/- 2.44 85.586% * 4.6519% (0.03 0.02 0.02) = 58.753% kept HN LYS+ 110 - HA LYS+ 44 23.47 +/- 3.81 3.434% * 27.5236% (0.19 0.02 0.02) = 13.947% kept HN VAL 122 - HA LYS+ 44 25.94 +/- 4.77 2.372% * 31.7301% (0.22 0.02 0.02) = 11.106% kept HN SER 88 - HA LYS+ 44 20.49 +/- 3.50 6.712% * 8.5709% (0.06 0.02 0.02) = 8.490% kept HN CYS 121 - HA LYS+ 44 26.54 +/- 4.31 1.897% * 27.5236% (0.19 0.02 0.02) = 7.703% kept Distance limit 5.50 A violated in 20 structures by 6.09 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 10 chemical-shift based assignments, quality = 0.108, support = 3.55, residual support = 13.3: O HD2 PRO 52 - HA TRP 51 2.13 +/- 0.26 99.322% * 97.9622% (0.11 10.0 3.55 13.26) = 99.998% kept HA ILE 48 - HA LYS+ 60 8.76 +/- 2.59 0.205% * 0.6035% (0.67 1.0 0.02 0.02) = 0.001% HA ILE 48 - HA TRP 51 6.95 +/- 1.82 0.394% * 0.2585% (0.29 1.0 0.02 3.28) = 0.001% HA SER 27 - HA TRP 51 10.19 +/- 3.08 0.066% * 0.0353% (0.04 1.0 0.02 0.02) = 0.000% HD2 PRO 52 - HA LYS+ 60 13.05 +/- 2.77 0.007% * 0.2287% (0.25 1.0 0.02 0.02) = 0.000% HA SER 27 - HA LYS+ 60 13.99 +/- 3.86 0.005% * 0.0825% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 89 - HA LYS+ 60 20.94 +/- 4.77 0.001% * 0.4449% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 89 - HA TRP 51 22.01 +/- 4.26 0.000% * 0.1906% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 25.99 +/- 6.38 0.000% * 0.1357% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 27.46 +/- 4.80 0.000% * 0.0581% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 8 chemical-shift based assignments, quality = 0.17, support = 0.195, residual support = 2.8: HD3 ARG+ 53 - HA TRP 51 6.87 +/- 1.76 51.107% * 31.0215% (0.11 1.00 0.24 2.80) = 80.511% kept HA LEU 23 - HA LYS+ 60 12.07 +/- 4.31 13.850% * 11.0189% (0.47 1.00 0.02 0.02) = 7.750% kept HD3 ARG+ 53 - HA LYS+ 60 13.36 +/- 4.33 9.271% * 11.3924% (0.48 1.00 0.02 0.02) = 5.363% kept HE3 LYS+ 63 - HA LYS+ 60 11.13 +/- 2.10 6.078% * 11.3167% (0.48 1.00 0.02 0.02) = 3.493% kept HA LEU 23 - HA TRP 51 10.37 +/- 2.60 12.567% * 2.5302% (0.11 1.00 0.02 33.26) = 1.615% kept HE3 LYS+ 63 - HA TRP 51 12.80 +/- 3.81 6.726% * 2.5986% (0.11 1.00 0.02 0.02) = 0.888% kept T HA ASN 89 - HA LYS+ 60 20.94 +/- 4.77 0.278% * 24.4967% (0.10 10.00 0.02 0.02) = 0.346% T HA ASN 89 - HA TRP 51 22.01 +/- 4.26 0.122% * 5.6250% (0.02 10.00 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 5 structures by 0.59 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HA GLU- 18 11.47 +/- 3.29 38.215% * 40.5306% (0.50 0.02 0.02) = 76.211% kept HA1 GLY 58 - HA GLU- 18 19.84 +/- 3.47 5.235% * 52.4030% (0.65 0.02 0.02) = 13.498% kept HA1 GLY 58 - HA LYS+ 44 11.13 +/- 3.04 38.627% * 3.9846% (0.05 0.02 0.02) = 7.573% kept HB2 HIS+ 98 - HA LYS+ 44 13.51 +/- 3.24 17.923% * 3.0818% (0.04 0.02 0.02) = 2.718% kept Distance limit 5.50 A violated in 17 structures by 3.32 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 0.02, residual support = 0.02: HB VAL 40 - HA GLU- 18 16.59 +/- 3.05 23.567% * 32.8475% (0.67 0.02 0.02) = 32.890% kept HG3 PRO 35 - HA GLU- 18 15.38 +/- 2.57 31.141% * 22.7647% (0.47 0.02 0.02) = 30.119% kept HB3 LYS+ 81 - HA GLU- 18 15.55 +/- 2.75 33.744% * 16.1314% (0.33 0.02 0.02) = 23.127% kept HA1 GLY 58 - HA GLU- 18 19.84 +/- 3.47 11.549% * 28.2564% (0.58 0.02 0.02) = 13.864% kept Distance limit 5.50 A violated in 20 structures by 6.63 A, eliminated. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.112, support = 4.34, residual support = 9.73: T HB ILE 68 - HA LYS+ 44 7.49 +/- 1.50 35.567% * 96.3454% (0.11 10.00 4.45 10.01) = 97.154% kept HB3 LYS+ 66 - HA LYS+ 44 7.53 +/- 3.07 42.366% * 2.3170% (0.13 1.00 0.40 0.02) = 2.783% kept HG3 PRO 59 - HA LYS+ 44 10.61 +/- 2.78 13.894% * 0.0633% (0.07 1.00 0.02 0.02) = 0.025% HG LEU 74 - HA LYS+ 44 13.88 +/- 4.16 5.272% * 0.1168% (0.14 1.00 0.02 0.02) = 0.017% T QG2 THR 106 - HA LYS+ 44 19.67 +/- 3.53 0.428% * 1.0437% (0.12 10.00 0.02 0.02) = 0.013% HB2 LEU 74 - HA LYS+ 44 14.74 +/- 4.03 2.473% * 0.1138% (0.13 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 7 structures by 1.02 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 13 chemical-shift based assignments, quality = 0.206, support = 0.0199, residual support = 0.0199: QG2 VAL 47 - HA LYS+ 60 9.50 +/- 3.01 51.742% * 9.4951% (0.20 0.02 0.02) = 49.950% kept QG2 ILE 100 - HA LYS+ 60 13.19 +/- 4.75 18.487% * 11.4692% (0.24 0.02 0.02) = 21.557% kept QG1 VAL 40 - HA LYS+ 60 13.49 +/- 3.87 16.939% * 10.3778% (0.21 0.02 0.02) = 17.873% kept QG2 VAL 125 - HA LYS+ 60 21.71 +/- 7.37 3.194% * 9.9488% (0.21 0.02 0.02) = 3.231% kept QD1 LEU 90 - HA LYS+ 60 20.14 +/- 4.67 1.959% * 11.1427% (0.23 0.02 0.02) = 2.219% kept QG2 VAL 122 - HA LYS+ 60 23.09 +/- 6.16 1.049% * 12.3145% (0.25 0.02 0.02) = 1.314% kept HG LEU 74 - HA LYS+ 60 17.58 +/- 5.00 2.076% * 5.9308% (0.12 0.02 0.02) = 1.252% kept HB ILE 101 - HA LYS+ 60 18.10 +/- 5.77 1.802% * 6.5368% (0.13 0.02 0.02) = 1.198% kept QG1 VAL 122 - HA LYS+ 60 22.26 +/- 6.23 0.970% * 7.5358% (0.16 0.02 0.02) = 0.743% kept QG1 VAL 80 - HA LYS+ 60 20.45 +/- 4.92 0.760% * 5.5703% (0.11 0.02 0.02) = 0.430% QG2 VAL 105 - HA LYS+ 60 19.47 +/- 4.65 0.847% * 1.9170% (0.04 0.02 0.02) = 0.165% HG3 LYS+ 117 - HA LYS+ 60 29.12 +/- 6.67 0.089% * 4.6630% (0.10 0.02 0.02) = 0.042% HG2 LYS+ 117 - HA LYS+ 60 29.18 +/- 6.44 0.086% * 3.0981% (0.06 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 16 structures by 2.46 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 7 chemical-shift based assignments, quality = 0.156, support = 3.63, residual support = 20.9: HG LEU 74 - HA GLU- 18 6.68 +/- 3.00 59.647% * 63.6791% (0.12 4.14 24.37) = 85.555% kept QG2 ILE 101 - HA GLU- 18 7.86 +/- 1.61 23.999% * 20.1792% (0.22 0.73 0.73) = 10.908% kept QD1 ILE 68 - HA GLU- 18 9.78 +/- 2.92 12.784% * 11.8981% (0.72 0.13 0.02) = 3.426% kept QG2 VAL 40 - HA GLU- 18 13.33 +/- 2.98 2.372% * 1.5510% (0.63 0.02 0.02) = 0.083% HG3 LYS+ 66 - HA GLU- 18 17.17 +/- 3.66 0.511% * 1.6036% (0.65 0.02 0.02) = 0.018% QG2 ILE 48 - HA GLU- 18 15.05 +/- 1.53 0.429% * 0.7351% (0.30 0.02 0.02) = 0.007% HG3 LYS+ 44 - HA GLU- 18 17.00 +/- 2.03 0.257% * 0.3539% (0.14 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 4 structures by 0.49 A, kept. Peak 1097 (0.73, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.0353, support = 2.83, residual support = 18.4: O HG3 LYS+ 44 - HA LYS+ 44 3.34 +/- 0.67 55.842% * 57.9694% (0.03 10.0 2.99 20.14) = 90.170% kept QG2 ILE 48 - HA LYS+ 44 4.58 +/- 1.74 32.984% * 7.9339% (0.07 1.0 1.07 0.40) = 7.289% kept QD1 ILE 68 - HA LYS+ 44 6.90 +/- 1.84 2.689% * 33.3434% (0.16 1.0 2.02 10.01) = 2.497% kept QG2 VAL 40 - HA LYS+ 44 6.60 +/- 1.63 2.307% * 0.2969% (0.15 1.0 0.02 0.02) = 0.019% QG2 ILE 101 - HA LYS+ 44 14.46 +/- 4.14 4.610% * 0.1129% (0.06 1.0 0.02 0.02) = 0.014% HG3 LYS+ 66 - HA LYS+ 44 8.76 +/- 2.75 1.128% * 0.2871% (0.14 1.0 0.02 0.02) = 0.009% HG LEU 74 - HA LYS+ 44 13.88 +/- 4.16 0.440% * 0.0564% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 8 chemical-shift based assignments, quality = 0.449, support = 1.88, residual support = 13.6: HB3 PRO 59 - HA LYS+ 60 5.15 +/- 0.65 36.334% * 19.5545% (0.47 1.00 2.59 18.50) = 38.704% kept HB2 PRO 59 - HA LYS+ 60 4.77 +/- 0.72 55.856% * 11.3328% (0.36 1.00 1.94 18.50) = 34.483% kept T HB2 LYS+ 66 - HA LYS+ 60 9.48 +/- 3.05 7.569% * 64.9921% (0.53 10.00 0.76 0.19) = 26.798% kept T HB2 PRO 104 - HA LYS+ 60 21.77 +/- 5.30 0.119% * 1.6658% (0.52 10.00 0.02 0.02) = 0.011% T HB3 LYS+ 72 - HA LYS+ 60 20.33 +/- 4.50 0.024% * 1.7070% (0.53 10.00 0.02 0.02) = 0.002% T HB VAL 73 - HA LYS+ 60 20.05 +/- 4.57 0.033% * 0.5570% (0.17 10.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA LYS+ 60 23.77 +/- 7.78 0.062% * 0.1507% (0.47 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA LYS+ 60 29.57 +/- 6.71 0.002% * 0.0402% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 3.36, residual support = 6.52: HN MET 97 - QD1 ILE 19 6.07 +/- 3.33 33.843% * 38.7807% (0.48 3.29 8.17) = 48.749% kept HN LEU 17 - QD1 ILE 19 6.47 +/- 1.79 22.990% * 48.9498% (0.55 3.60 5.45) = 41.800% kept HN THR 96 - QD1 ILE 19 6.73 +/- 3.51 21.857% * 7.5739% (0.11 2.71 3.95) = 6.149% kept HN PHE 21 - QD1 ILE 19 6.19 +/- 1.31 19.192% * 4.6253% (0.08 2.42 0.50) = 3.297% kept HN ARG+ 22 - QD1 ILE 19 8.45 +/- 1.18 2.118% * 0.0703% (0.14 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 5.71, residual support = 45.6: HN ILE 68 - QD1 ILE 68 3.59 +/- 0.85 99.434% * 99.8418% (0.86 5.71 45.58) = 99.999% kept HN ASP- 36 - QD1 ILE 68 11.38 +/- 2.47 0.566% * 0.1582% (0.39 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.496, support = 4.19, residual support = 24.1: QE PHE 34 - QD1 ILE 19 3.91 +/- 1.32 48.885% * 43.9470% (0.54 4.45 24.12) = 61.526% kept HZ PHE 34 - QD1 ILE 19 4.78 +/- 1.77 24.061% * 28.2582% (0.54 2.86 24.12) = 19.472% kept QD PHE 34 - QD1 ILE 19 4.74 +/- 1.32 24.236% * 27.3702% (0.32 4.73 24.12) = 18.997% kept HE22 GLN 102 - QD1 ILE 19 9.97 +/- 1.92 1.769% * 0.0358% (0.10 0.02 0.02) = 0.002% HN ARG+ 84 - QD1 ILE 19 11.34 +/- 2.05 0.512% * 0.0917% (0.25 0.02 0.02) = 0.001% HN VAL 47 - QD1 ILE 19 10.46 +/- 2.71 0.465% * 0.0996% (0.27 0.02 0.02) = 0.001% HZ2 TRP 51 - QD1 ILE 19 14.58 +/- 2.56 0.072% * 0.1974% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 4.25, residual support = 45.6: HA ILE 68 - QD1 ILE 68 3.08 +/- 0.72 97.457% * 99.7904% (0.74 4.25 45.58) = 99.995% kept HA PHE 34 - QD1 ILE 68 9.02 +/- 2.12 2.543% * 0.2096% (0.33 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 4.45, residual support = 28.0: HA ILE 19 - QD1 ILE 19 3.33 +/- 0.67 58.804% * 68.7882% (0.59 4.64 29.55) = 94.263% kept HA THR 95 - QD1 ILE 19 6.58 +/- 3.19 12.178% * 14.9231% (0.40 1.50 1.03) = 4.235% kept HA SER 69 - QD1 ILE 68 4.93 +/- 1.25 13.906% * 3.8697% (0.12 1.24 9.52) = 1.254% kept HA ASN 89 - QD1 ILE 19 7.66 +/- 1.13 0.820% * 11.7508% (0.11 4.39 12.38) = 0.225% HA ILE 19 - QD1 ILE 68 7.40 +/- 2.80 7.941% * 0.0605% (0.12 0.02 2.18) = 0.011% HA SER 69 - QD1 ILE 19 8.11 +/- 2.24 0.876% * 0.3048% (0.61 0.02 0.02) = 0.006% HA THR 95 - QD1 ILE 68 7.62 +/- 2.74 5.401% * 0.0406% (0.08 0.02 0.02) = 0.005% HA ASN 89 - QD1 ILE 68 11.76 +/- 2.93 0.075% * 0.2622% (0.02 0.48 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 6 chemical-shift based assignments, quality = 0.293, support = 2.0, residual support = 9.9: T HA LYS+ 44 - QD1 ILE 68 6.90 +/- 1.84 58.282% * 92.5334% (0.29 10.00 2.02 10.01) = 98.930% kept HA ASN 89 - QD1 ILE 68 11.76 +/- 2.93 6.569% * 6.5400% (0.85 1.00 0.48 0.02) = 0.788% kept T HA VAL 73 - QD1 ILE 68 8.02 +/- 2.26 31.347% * 0.4731% (0.15 10.00 0.02 0.02) = 0.272% HA GLU- 64 - QD1 ILE 68 11.56 +/- 1.52 2.699% * 0.1487% (0.47 1.00 0.02 0.02) = 0.007% HA MET 126 - QD1 ILE 68 18.28 +/- 5.29 0.467% * 0.2262% (0.71 1.00 0.02 0.02) = 0.002% HA ASP- 82 - QD1 ILE 68 14.97 +/- 2.88 0.635% * 0.0786% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 9 structures by 1.25 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.475, support = 0.02, residual support = 0.47: T HB2 HIS+ 98 - QD1 ILE 68 9.50 +/- 2.00 75.860% * 37.7975% (0.39 10.00 0.02 0.71) = 65.630% kept T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 24.140% * 62.2025% (0.64 10.00 0.02 0.02) = 34.370% kept Distance limit 5.50 A violated in 18 structures by 3.38 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 6 chemical-shift based assignments, quality = 0.258, support = 2.92, residual support = 6.36: HB3 MET 97 - QD1 ILE 19 5.57 +/- 3.23 52.918% * 57.3768% (0.21 1.00 3.51 8.17) = 76.173% kept HB VAL 99 - QD1 ILE 19 7.72 +/- 3.58 27.323% * 34.3177% (0.42 1.00 1.03 0.57) = 23.524% kept HB3 MET 126 - QD1 ILE 19 13.46 +/- 6.16 8.557% * 0.8536% (0.54 1.00 0.02 0.02) = 0.183% HG3 ARG+ 84 - QD1 ILE 19 12.15 +/- 2.69 5.113% * 0.5282% (0.34 1.00 0.02 0.02) = 0.068% HB3 ARG+ 22 - QD1 ILE 19 9.56 +/- 1.48 6.020% * 0.2688% (0.17 1.00 0.02 0.02) = 0.041% T HD3 LYS+ 55 - QD1 ILE 19 16.72 +/- 2.48 0.069% * 6.6550% (0.42 10.00 0.02 0.02) = 0.011% Distance limit 4.70 A violated in 3 structures by 0.95 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 14 chemical-shift based assignments, quality = 0.732, support = 5.16, residual support = 45.6: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 97.499% * 95.6629% (0.73 10.0 5.17 45.58) = 99.993% kept HG LEU 74 - QD1 ILE 68 8.58 +/- 2.70 0.124% * 3.6215% (0.53 1.0 1.06 0.76) = 0.005% QG1 VAL 47 - QD1 ILE 68 7.39 +/- 2.37 0.555% * 0.0787% (0.60 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 ILE 68 5.76 +/- 0.86 0.417% * 0.0875% (0.67 1.0 0.02 51.52) = 0.000% QD1 LEU 17 - QD1 ILE 68 10.28 +/- 3.12 0.717% * 0.0471% (0.36 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 ILE 68 7.41 +/- 1.80 0.236% * 0.1057% (0.81 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - QD1 ILE 68 8.52 +/- 2.19 0.174% * 0.1027% (0.79 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - QD1 ILE 68 8.41 +/- 2.70 0.219% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 13.49 +/- 3.71 0.027% * 0.0917% (0.70 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 10.17 +/- 2.24 0.020% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 ILE 68 12.83 +/- 1.61 0.003% * 0.0741% (0.57 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 12.43 +/- 2.38 0.006% * 0.0318% (0.24 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 68 13.62 +/- 1.90 0.002% * 0.0430% (0.33 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 ILE 68 16.34 +/- 3.11 0.001% * 0.0201% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 1 diagonal assignment: QD1 ILE 68 - QD1 ILE 68 (0.89) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 1 chemical-shift based assignment, quality = 0.388, support = 4.69, residual support = 29.6: QG2 ILE 19 - QD1 ILE 19 2.35 +/- 0.63 100.000% *100.0000% (0.39 4.69 29.55) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.172, support = 3.4, residual support = 21.2: HN VAL 62 - QD1 ILE 48 4.79 +/- 1.92 90.551% * 94.6996% (0.17 3.40 21.27) = 99.802% kept HN SER 69 - QD1 ILE 48 10.68 +/- 2.25 5.829% * 2.1547% (0.67 0.02 0.02) = 0.146% HN PHE 34 - QD1 ILE 48 13.20 +/- 1.94 2.751% * 0.9179% (0.28 0.02 0.02) = 0.029% HN THR 95 - QD1 ILE 48 14.00 +/- 2.44 0.870% * 2.2278% (0.69 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 2 structures by 0.42 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 7 chemical-shift based assignments, quality = 0.119, support = 2.54, residual support = 2.53: HN GLY 92 - HA LEU 90 4.39 +/- 0.90 93.990% * 87.6038% (0.12 2.54 2.53) = 99.828% kept HN LEU 74 - HA LEU 90 8.91 +/- 1.88 2.955% * 2.8605% (0.49 0.02 0.02) = 0.102% HN GLU- 75 - HA LEU 90 10.71 +/- 2.63 1.174% * 2.1286% (0.37 0.02 0.02) = 0.030% HN LYS+ 113 - HA LEU 90 12.06 +/- 3.06 0.923% * 1.7544% (0.30 0.02 0.02) = 0.020% HN CYS 123 - HA LEU 90 15.45 +/- 3.55 0.409% * 2.1286% (0.37 0.02 0.02) = 0.011% HN GLU- 107 - HA LEU 90 13.44 +/- 3.18 0.544% * 1.2739% (0.22 0.02 0.02) = 0.008% HN ARG+ 53 - HA LEU 90 26.40 +/- 3.66 0.005% * 2.2502% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Not enough quality. Peak unassigned. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.333, support = 4.28, residual support = 15.9: O HN ALA 91 - HA LEU 90 2.19 +/- 0.02 99.121% * 99.7753% (0.33 10.0 4.28 15.86) = 99.999% kept HN ASN 89 - HA LEU 90 5.06 +/- 0.48 0.870% * 0.0744% (0.25 1.0 0.02 46.50) = 0.001% HN ASP- 28 - HA LEU 90 17.50 +/- 4.23 0.003% * 0.1110% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 14.14 +/- 3.48 0.006% * 0.0392% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 2.19, residual support = 4.72: HN THR 61 - QD1 ILE 48 4.67 +/- 1.53 62.617% * 57.2687% (0.26 2.82 6.03) = 69.182% kept HN GLU- 64 - QD1 ILE 48 5.37 +/- 1.86 37.383% * 42.7313% (0.72 0.75 1.77) = 30.818% kept Distance limit 5.50 A violated in 2 structures by 0.16 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 5.78, residual support = 152.1: HN ILE 48 - QD1 ILE 48 3.54 +/- 0.85 82.737% * 57.4880% (0.53 5.90 159.37) = 94.541% kept HN VAL 47 - QD1 ILE 48 5.39 +/- 1.00 6.545% * 41.8327% (0.62 3.68 26.26) = 5.442% kept HZ2 TRP 51 - QD1 ILE 48 7.66 +/- 2.24 9.988% * 0.0788% (0.22 0.02 3.28) = 0.016% QD PHE 34 - QD1 ILE 48 11.23 +/- 1.85 0.213% * 0.2059% (0.56 0.02 0.02) = 0.001% QE PHE 34 - QD1 ILE 48 10.62 +/- 2.00 0.326% * 0.0788% (0.22 0.02 0.02) = 0.001% HZ PHE 34 - QD1 ILE 48 11.84 +/- 2.37 0.172% * 0.0788% (0.22 0.02 0.02) = 0.000% HN ARG+ 84 - QD1 ILE 48 18.49 +/- 3.28 0.019% * 0.2368% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 5 chemical-shift based assignments, quality = 0.253, support = 2.13, residual support = 5.8: HA THR 61 - QD1 ILE 48 4.56 +/- 1.99 88.682% * 65.5779% (0.24 2.20 6.03) = 96.203% kept HA2 GLY 30 - QD1 ILE 48 9.09 +/- 1.70 8.356% * 24.4464% (0.73 0.27 0.02) = 3.379% kept HA PRO 31 - QD1 ILE 48 10.36 +/- 1.34 2.824% * 8.9033% (0.53 0.13 0.02) = 0.416% HA ASN 89 - QD1 ILE 48 16.25 +/- 1.95 0.125% * 0.6423% (0.26 0.02 0.02) = 0.001% HA ASN 119 - QD1 ILE 48 24.54 +/- 4.01 0.013% * 0.4301% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 11 chemical-shift based assignments, quality = 0.344, support = 6.5, residual support = 155.8: T HA ILE 48 - QD1 ILE 48 3.07 +/- 0.65 85.555% * 85.2647% (0.34 10.00 6.61 159.37) = 97.726% kept HA LYS+ 44 - QD1 ILE 48 5.37 +/- 1.59 14.364% * 11.8155% (0.54 1.00 1.74 0.40) = 2.274% kept T HB3 SER 88 - QD1 ILE 48 17.68 +/- 2.56 0.006% * 1.7702% (0.70 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QD1 ILE 48 16.72 +/- 3.95 0.042% * 0.0350% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 87 - QD1 ILE 48 19.79 +/- 3.16 0.006% * 0.1930% (0.77 1.00 0.02 0.02) = 0.000% HA ASN 89 - QD1 ILE 48 16.25 +/- 1.95 0.006% * 0.1865% (0.74 1.00 0.02 0.02) = 0.000% HB2 SER 85 - QD1 ILE 48 17.15 +/- 2.08 0.006% * 0.2000% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - QD1 ILE 48 19.95 +/- 4.00 0.005% * 0.1482% (0.59 1.00 0.02 0.02) = 0.000% HA VAL 125 - QD1 ILE 48 21.02 +/- 5.38 0.003% * 0.1634% (0.65 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 18.16 +/- 2.39 0.003% * 0.1320% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - QD1 ILE 48 18.02 +/- 2.31 0.004% * 0.0915% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.558, support = 5.17, residual support = 67.4: T HA VAL 62 - QD1 ILE 48 4.45 +/- 1.78 27.738% * 83.5229% (0.76 10.00 4.45 21.27) = 66.568% kept T HA ILE 48 - QD1 ILE 48 3.07 +/- 0.65 72.014% * 16.1565% (0.15 10.00 6.61 159.37) = 33.432% kept HA THR 39 - QD1 ILE 48 11.09 +/- 2.04 0.062% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HB2 SER 69 - QD1 ILE 48 12.19 +/- 2.68 0.044% * 0.0731% (0.67 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 ILE 48 9.71 +/- 1.43 0.113% * 0.0148% (0.14 1.00 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 48 20.55 +/- 4.17 0.009% * 0.0756% (0.69 1.00 0.02 0.02) = 0.000% HA VAL 80 - QD1 ILE 48 18.39 +/- 3.25 0.004% * 0.0511% (0.47 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 15.20 +/- 2.31 0.011% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HA ASN 89 - QD1 ILE 48 16.25 +/- 1.95 0.005% * 0.0315% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 3.06, residual support = 10.3: T HG2 GLU- 45 - HA ALA 42 3.91 +/- 1.58 63.829% * 30.9667% (0.12 10.00 2.95 10.27) = 50.403% kept T HG3 GLU- 45 - HA ALA 42 4.51 +/- 1.46 28.215% * 68.9176% (0.27 10.00 3.17 10.27) = 49.585% kept HA1 GLY 58 - HA ALA 42 13.92 +/- 4.20 4.967% * 0.0815% (0.31 1.00 0.02 0.02) = 0.010% HB VAL 40 - HA ALA 42 7.90 +/- 0.45 2.989% * 0.0342% (0.13 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 14 chemical-shift based assignments, quality = 0.296, support = 0.0197, residual support = 0.0197: HB2 GLU- 50 - HA ALA 42 10.16 +/- 2.60 58.911% * 10.0495% (0.33 0.02 0.02) = 71.050% kept HA1 GLY 58 - HA ALA 42 13.92 +/- 4.20 19.392% * 4.0188% (0.13 0.02 0.02) = 9.353% kept HG3 GLU- 75 - HA ALA 42 18.99 +/- 4.45 5.913% * 9.0931% (0.30 0.02 0.02) = 6.452% kept HG3 GLU- 18 - HA ALA 42 18.41 +/- 2.64 3.489% * 10.5062% (0.34 0.02 0.02) = 4.399% kept HG2 GLU- 56 - HA ALA 42 17.11 +/- 4.35 4.560% * 5.7276% (0.19 0.02 0.02) = 3.134% kept HB3 PRO 52 - HA ALA 42 16.83 +/- 2.40 2.078% * 10.6709% (0.35 0.02 0.02) = 2.661% kept HB2 LYS+ 113 - HA ALA 42 22.52 +/- 5.14 1.925% * 3.0268% (0.10 0.02 0.02) = 0.699% kept HG3 MET 126 - HA ALA 42 25.11 +/- 5.56 0.566% * 8.3197% (0.27 0.02 0.02) = 0.565% kept HG3 GLU- 54 - HA ALA 42 19.73 +/- 3.11 0.809% * 4.4756% (0.15 0.02 0.02) = 0.435% HG3 GLU- 107 - HA ALA 42 27.85 +/- 4.72 0.308% * 10.2981% (0.34 0.02 0.02) = 0.381% HB VAL 80 - HA ALA 42 22.92 +/- 4.54 1.207% * 2.1544% (0.07 0.02 0.02) = 0.312% HG3 MET 118 - HA ALA 42 28.88 +/- 3.56 0.192% * 10.8864% (0.35 0.02 0.02) = 0.251% HG3 GLU- 109 - HA ALA 42 28.14 +/- 4.53 0.198% * 9.0931% (0.30 0.02 0.02) = 0.216% HG2 MET 126 - HA ALA 42 25.57 +/- 5.34 0.452% * 1.6797% (0.05 0.02 0.02) = 0.091% Distance limit 5.50 A violated in 17 structures by 3.14 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 13 chemical-shift based assignments, quality = 0.763, support = 2.57, residual support = 18.3: HB VAL 62 - QD1 ILE 48 5.56 +/- 1.98 24.115% * 76.0646% (0.78 2.91 21.27) = 85.973% kept HB2 GLU- 45 - QD1 ILE 48 6.02 +/- 1.56 11.153% * 17.4194% (0.80 0.66 0.02) = 9.106% kept HB3 GLU- 45 - QD1 ILE 48 5.66 +/- 1.72 21.871% * 3.5045% (0.40 0.27 0.02) = 3.592% kept HB2 LYS+ 44 - QD1 ILE 48 5.27 +/- 1.72 38.625% * 0.7116% (0.23 0.09 0.40) = 1.288% kept HG3 ARG+ 53 - QD1 ILE 48 9.13 +/- 2.36 3.576% * 0.2031% (0.30 0.02 0.02) = 0.034% HB3 PRO 31 - QD1 ILE 48 11.23 +/- 1.39 0.354% * 0.1505% (0.23 0.02 0.02) = 0.002% HB3 GLU- 75 - QD1 ILE 48 15.77 +/- 2.81 0.111% * 0.3764% (0.56 0.02 0.02) = 0.002% HB3 LYS+ 110 - QD1 ILE 48 19.41 +/- 3.79 0.053% * 0.4334% (0.65 0.02 0.02) = 0.001% HG3 PRO 86 - QD1 ILE 48 18.94 +/- 2.78 0.020% * 0.5223% (0.78 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 ILE 48 18.56 +/- 4.65 0.049% * 0.1071% (0.16 0.02 0.02) = 0.000% HB3 GLU- 107 - QD1 ILE 48 22.29 +/- 4.02 0.013% * 0.3501% (0.53 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 ILE 48 19.12 +/- 4.45 0.037% * 0.0835% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - QD1 ILE 48 20.04 +/- 3.77 0.024% * 0.0732% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 10 chemical-shift based assignments, quality = 0.224, support = 0.275, residual support = 0.192: HG3 PRO 104 - HA LEU 90 7.20 +/- 1.74 50.659% * 23.0083% (0.18 0.23 0.34) = 53.969% kept HG3 PRO 116 - HA LEU 90 10.13 +/- 2.85 15.731% * 57.6239% (0.29 0.35 0.02) = 41.973% kept HB2 PRO 116 - HA LEU 90 10.55 +/- 2.63 8.196% * 4.1581% (0.08 0.09 0.02) = 1.578% kept HG3 PRO 31 - HA LEU 90 11.94 +/- 2.59 9.395% * 2.6269% (0.24 0.02 0.02) = 1.143% kept HB2 GLU- 75 - HA LEU 90 12.20 +/- 2.48 5.337% * 1.8573% (0.17 0.02 0.02) = 0.459% HG2 PRO 112 - HA LEU 90 13.59 +/- 3.52 6.713% * 1.1190% (0.10 0.02 0.02) = 0.348% HB VAL 122 - HA LEU 90 15.30 +/- 3.12 2.278% * 3.2733% (0.29 0.02 0.02) = 0.345% HB3 GLU- 109 - HA LEU 90 15.79 +/- 3.28 1.104% * 3.2516% (0.29 0.02 0.02) = 0.166% HB2 LYS+ 108 - HA LEU 90 17.42 +/- 3.52 0.555% * 0.5745% (0.05 0.02 0.02) = 0.015% HB3 LYS+ 55 - HA LEU 90 25.83 +/- 4.14 0.031% * 2.5071% (0.23 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 10 structures by 1.03 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 5.91, residual support = 159.4: O T HB ILE 48 - QD1 ILE 48 2.75 +/- 0.47 99.553% * 99.6575% (0.41 10.0 10.00 5.91 159.37) = 99.999% kept HB3 GLU- 50 - QD1 ILE 48 7.49 +/- 1.02 0.424% * 0.1792% (0.73 1.0 1.00 0.02 4.20) = 0.001% HB VAL 94 - QD1 ILE 48 14.78 +/- 2.54 0.020% * 0.0922% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 ILE 48 19.25 +/- 3.09 0.003% * 0.0711% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 3.04, residual support = 8.38: T HG LEU 17 - HA LEU 90 5.74 +/- 1.31 27.381% * 81.9769% (0.42 10.00 2.64 8.39) = 68.904% kept HB3 LEU 17 - HA LEU 90 4.94 +/- 0.89 58.243% * 17.3722% (0.46 1.00 3.92 8.39) = 31.060% kept HB ILE 19 - HA LEU 90 9.75 +/- 2.06 5.137% * 0.0886% (0.46 1.00 0.02 0.02) = 0.014% HG3 LYS+ 110 - HA LEU 90 12.49 +/- 3.99 4.188% * 0.0632% (0.32 1.00 0.02 0.02) = 0.008% HG2 LYS+ 110 - HA LEU 90 12.57 +/- 3.85 3.337% * 0.0574% (0.30 1.00 0.02 0.02) = 0.006% HB3 LYS+ 32 - HA LEU 90 13.11 +/- 2.98 0.992% * 0.1680% (0.86 1.00 0.02 0.02) = 0.005% HD3 LYS+ 32 - HA LEU 90 13.64 +/- 3.50 0.600% * 0.1089% (0.56 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - HA LEU 90 22.25 +/- 5.66 0.087% * 0.0953% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HA LEU 90 22.39 +/- 5.11 0.034% * 0.0692% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 2 structures by 0.12 A, kept. Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 2.34, residual support = 7.96: HB3 LEU 67 - QD1 ILE 48 7.37 +/- 2.94 80.127% * 99.1376% (0.80 2.34 7.96) = 99.920% kept QB ALA 70 - QD1 ILE 48 12.09 +/- 2.19 7.339% * 0.4812% (0.46 0.02 0.02) = 0.044% HG LEU 74 - QD1 ILE 48 13.08 +/- 2.39 11.557% * 0.2324% (0.22 0.02 0.02) = 0.034% HG LEU 90 - QD1 ILE 48 18.56 +/- 2.55 0.977% * 0.1488% (0.14 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 10 structures by 2.63 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.429, support = 0.0538, residual support = 0.0199: HG3 PRO 59 - QD1 ILE 48 6.49 +/- 1.88 72.878% * 4.5328% (0.29 0.02 0.02) = 46.958% kept QB ALA 33 - QD1 ILE 48 11.44 +/- 2.26 3.384% * 61.7882% (0.58 0.13 0.02) = 29.720% kept HG3 LYS+ 32 - QD1 ILE 48 10.49 +/- 2.67 10.880% * 9.2094% (0.58 0.02 0.02) = 14.244% kept QG2 THR 96 - QD1 ILE 48 11.53 +/- 2.50 9.263% * 3.7609% (0.24 0.02 0.02) = 4.952% kept HG LEU 74 - QD1 ILE 48 13.08 +/- 2.39 2.307% * 11.0013% (0.70 0.02 0.02) = 3.608% kept HD3 LYS+ 111 - QD1 ILE 48 21.36 +/- 4.43 0.230% * 8.0062% (0.51 0.02 0.02) = 0.262% QG2 THR 106 - QD1 ILE 48 17.33 +/- 2.98 1.057% * 1.7012% (0.11 0.02 0.02) = 0.256% Distance limit 5.50 A violated in 9 structures by 0.86 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1155 (0.95, 0.40, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 5.2, residual support = 18.3: QG2 VAL 62 - QD1 ILE 48 4.38 +/- 1.94 46.723% * 56.9679% (0.69 6.15 21.27) = 80.063% kept QG2 ILE 29 - QD1 ILE 48 5.28 +/- 2.09 26.217% * 13.1699% (0.74 1.34 7.94) = 10.386% kept HG12 ILE 29 - QD1 ILE 48 6.23 +/- 2.17 11.719% * 15.7373% (0.67 1.76 7.94) = 5.547% kept HG3 LYS+ 63 - QD1 ILE 48 7.05 +/- 2.16 10.736% * 11.4271% (0.78 1.09 0.02) = 3.690% kept HG12 ILE 68 - QD1 ILE 48 8.84 +/- 2.21 4.471% * 2.3302% (0.74 0.24 0.02) = 0.313% HG LEU 74 - QD1 ILE 48 13.08 +/- 2.39 0.054% * 0.1512% (0.57 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 48 13.98 +/- 1.73 0.049% * 0.1040% (0.39 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 48 16.34 +/- 3.21 0.032% * 0.1124% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 13 chemical-shift based assignments, quality = 0.295, support = 2.98, residual support = 13.8: T QD2 LEU 90 - HA LEU 90 2.91 +/- 0.88 55.194% * 33.0948% (0.28 10.00 3.16 15.49) = 82.486% kept T QG1 VAL 94 - HA LEU 90 7.42 +/- 2.43 9.825% * 18.8564% (0.53 10.00 0.59 0.02) = 8.366% kept T QD2 LEU 17 - HA LEU 90 5.17 +/- 1.25 2.509% * 42.9216% (0.36 10.00 3.07 8.39) = 4.864% kept QD1 LEU 90 - HA LEU 90 3.38 +/- 0.60 29.311% * 3.2281% (0.13 1.00 4.18 15.49) = 4.273% kept T HG LEU 74 - HA LEU 90 9.27 +/- 2.81 0.476% * 0.3391% (0.28 10.00 0.02 0.02) = 0.007% HG3 LYS+ 113 - HA LEU 90 12.67 +/- 3.98 1.370% * 0.0535% (0.45 1.00 0.02 0.02) = 0.003% QG2 ILE 100 - HA LEU 90 10.69 +/- 2.85 0.998% * 0.0136% (0.11 1.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - HA LEU 90 12.62 +/- 3.82 0.098% * 0.0706% (0.59 1.00 0.02 0.02) = 0.000% HB ILE 101 - HA LEU 90 11.72 +/- 2.96 0.146% * 0.0429% (0.36 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HA LEU 90 14.39 +/- 3.25 0.004% * 0.7061% (0.59 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HA LEU 90 14.50 +/- 2.94 0.003% * 0.5704% (0.48 10.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 14.18 +/- 2.97 0.057% * 0.0154% (0.13 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HA LEU 90 14.87 +/- 2.07 0.009% * 0.0874% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.783, support = 6.61, residual support = 159.4: QG2 ILE 48 - QD1 ILE 48 2.11 +/- 0.48 93.507% * 98.6197% (0.78 6.61 159.37) = 99.991% kept HG LEU 67 - QD1 ILE 48 8.08 +/- 3.08 1.677% * 0.1848% (0.48 0.02 7.96) = 0.003% HG3 LYS+ 66 - QD1 ILE 48 6.87 +/- 2.34 3.568% * 0.0847% (0.22 0.02 0.02) = 0.003% QD1 ILE 68 - QD1 ILE 48 7.79 +/- 2.00 0.585% * 0.1848% (0.48 0.02 0.02) = 0.001% HG2 PRO 59 - QD1 ILE 48 6.62 +/- 1.57 0.514% * 0.1971% (0.52 0.02 0.02) = 0.001% QG2 VAL 40 - QD1 ILE 48 8.42 +/- 1.96 0.087% * 0.2544% (0.67 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 ILE 48 12.34 +/- 3.00 0.013% * 0.2812% (0.74 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 ILE 48 9.89 +/- 2.25 0.031% * 0.0603% (0.16 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 11.84 +/- 1.92 0.009% * 0.0470% (0.12 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 12.26 +/- 2.51 0.006% * 0.0412% (0.11 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 13.08 +/- 2.39 0.003% * 0.0449% (0.12 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.76) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 12 chemical-shift based assignments, quality = 0.569, support = 1.86, residual support = 20.6: HA ILE 100 - QD1 ILE 100 3.29 +/- 0.63 61.158% * 41.9067% (0.61 1.97 22.29) = 78.911% kept HA VAL 99 - QD1 ILE 100 4.10 +/- 1.04 25.819% * 17.0192% (0.31 1.56 15.08) = 13.529% kept HA ILE 101 - QD1 ILE 100 5.49 +/- 0.97 8.359% * 28.1054% (0.59 1.38 13.32) = 7.233% kept HA ASN 89 - QD1 ILE 100 8.62 +/- 2.24 0.907% * 10.2550% (0.49 0.60 0.48) = 0.286% HA VAL 73 - QD1 ILE 100 8.99 +/- 2.75 2.093% * 0.3082% (0.44 0.02 0.02) = 0.020% HA LYS+ 32 - QD1 ILE 100 10.89 +/- 2.89 0.477% * 0.4911% (0.71 0.02 0.02) = 0.007% HA ALA 103 - QD1 ILE 100 9.17 +/- 1.63 0.368% * 0.5032% (0.72 0.02 0.02) = 0.006% HA ASN 76 - QD1 ILE 100 10.53 +/- 3.29 0.283% * 0.3012% (0.43 0.02 0.02) = 0.003% HA PRO 86 - QD1 ILE 100 11.75 +/- 2.89 0.181% * 0.4614% (0.66 0.02 0.02) = 0.003% HA SER 77 - QD1 ILE 100 12.11 +/- 4.05 0.222% * 0.1479% (0.21 0.02 0.02) = 0.001% HA GLU- 50 - QD1 ILE 100 14.38 +/- 3.79 0.094% * 0.3012% (0.43 0.02 0.02) = 0.001% HA CYS 123 - QD1 ILE 100 14.88 +/- 3.93 0.038% * 0.1996% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: QD1 ILE 100 - QD1 ILE 100 (0.57) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.02: QG1 VAL 62 - QD1 ILE 100 12.48 +/- 3.00 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 8.25 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.0, residual support = 13.2: O HN ALA 70 - HA ALA 70 2.66 +/- 0.27 100.000% * 99.8372% (0.25 10.0 2.00 13.19) = 100.000% kept HE1 TRP 51 - HA ALA 70 23.51 +/- 2.98 0.000% * 0.1628% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 3.03, residual support = 17.8: O HN GLY 71 - HA ALA 70 3.10 +/- 0.47 99.989% * 99.8537% (0.37 10.0 3.03 17.85) = 100.000% kept HN ALA 103 - HA ALA 70 17.08 +/- 3.32 0.009% * 0.0936% (0.35 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ALA 70 24.70 +/- 4.51 0.002% * 0.0527% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.63) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 2.3, residual support = 13.2: O T QB ALA 70 - HA ALA 70 2.14 +/- 0.01 99.704% * 99.7893% (0.56 10.0 10.00 2.30 13.19) = 100.000% kept HG3 LYS+ 72 - HA ALA 70 7.35 +/- 1.36 0.158% * 0.0353% (0.20 1.0 1.00 0.02 2.00) = 0.000% HB2 LYS+ 72 - HA ALA 70 7.22 +/- 0.90 0.094% * 0.0464% (0.26 1.0 1.00 0.02 2.00) = 0.000% HG LEU 74 - HA ALA 70 11.67 +/- 2.47 0.037% * 0.0242% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 70 10.57 +/- 0.69 0.008% * 0.0464% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 26.17 +/- 4.65 0.000% * 0.0585% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1239 (8.25, 4.24, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 2.82, residual support = 6.55: HA ASN 89 - HA ALA 91 6.86 +/- 0.48 66.625% * 97.6992% (0.20 2.82 6.56) = 99.888% kept HA ALA 70 - HA ALA 91 13.55 +/- 3.57 9.589% * 0.3647% (0.10 0.02 0.02) = 0.054% HA VAL 105 - HA ALA 91 10.97 +/- 3.56 19.557% * 0.1543% (0.04 0.02 0.02) = 0.046% HB3 SER 77 - HA ALA 91 15.16 +/- 4.26 3.873% * 0.1482% (0.04 0.02 0.02) = 0.009% HA LYS+ 44 - HA ALA 91 19.51 +/- 3.20 0.257% * 0.5335% (0.15 0.02 0.02) = 0.002% HA LYS+ 63 - HA ALA 91 25.71 +/- 3.67 0.045% * 0.6795% (0.19 0.02 0.02) = 0.000% HB2 SER 49 - HA ALA 91 24.37 +/- 3.12 0.053% * 0.4205% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 1.36 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 2.79, residual support = 6.51: HA ASN 89 - HA ALA 91 6.86 +/- 0.48 31.103% * 96.3076% (0.34 2.82 6.56) = 98.955% kept HA ALA 93 - HA ALA 91 6.41 +/- 0.60 48.610% * 0.5373% (0.27 0.02 3.02) = 0.863% kept HA LEU 74 - HA ALA 91 9.61 +/- 3.03 15.133% * 0.2170% (0.11 0.02 0.02) = 0.108% HA1 GLY 114 - HA ALA 91 14.85 +/- 3.31 1.116% * 0.6891% (0.35 0.02 0.02) = 0.025% HB3 SER 77 - HA ALA 91 15.16 +/- 4.26 0.948% * 0.6244% (0.31 0.02 0.02) = 0.020% HA VAL 122 - HA ALA 91 17.06 +/- 3.57 0.883% * 0.3699% (0.19 0.02 0.02) = 0.011% HB3 CYS 121 - HA ALA 91 15.83 +/- 3.31 0.835% * 0.2890% (0.15 0.02 0.02) = 0.008% HB THR 96 - HA ALA 91 13.97 +/- 2.37 1.212% * 0.1753% (0.09 0.02 0.02) = 0.007% HA LYS+ 44 - HA ALA 91 19.51 +/- 3.20 0.124% * 0.6759% (0.34 0.02 0.02) = 0.003% HA ILE 48 - HA ALA 91 22.34 +/- 2.38 0.036% * 0.1145% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.34 A, kept. Peak 1247 (1.39, 4.32, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1253 (8.22, 4.31, 52.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (1.43, 4.38, 52.52 ppm): 10 chemical-shift based assignments, quality = 0.16, support = 1.81, residual support = 13.8: O T QB ALA 37 - HA ALA 37 2.13 +/- 0.01 98.646% * 97.3695% (0.16 10.0 10.00 1.81 13.80) = 99.999% kept QG2 THR 38 - HA ALA 37 4.67 +/- 0.65 1.316% * 0.0974% (0.16 1.0 1.00 0.02 7.68) = 0.001% QB ALA 42 - HA ALA 37 8.52 +/- 0.90 0.030% * 0.0837% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HA ALA 37 22.32 +/- 5.00 0.004% * 0.1249% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA ALA 37 14.29 +/- 1.99 0.003% * 0.1627% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ALA 37 20.56 +/- 4.92 0.001% * 0.1377% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA ALA 37 30.03 +/- 5.97 0.000% * 1.6269% (0.27 1.0 10.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 37 17.58 +/- 3.02 0.001% * 0.0627% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 25.34 +/- 3.46 0.000% * 0.1660% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 24.88 +/- 3.98 0.000% * 0.1686% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QB ALA 33 - HA ALA 37 9.51 +/- 1.45 50.836% * 5.6193% (0.08 0.02 0.02) = 34.970% kept QG2 THR 96 - HA ALA 37 14.55 +/- 3.98 10.920% * 16.3642% (0.22 0.02 0.02) = 21.875% kept QG2 THR 79 - HA ALA 37 18.93 +/- 5.88 10.614% * 15.4799% (0.21 0.02 0.02) = 20.113% kept QG2 THR 95 - HA ALA 37 12.86 +/- 3.98 19.129% * 4.4598% (0.06 0.02 0.02) = 10.443% kept HG LEU 74 - HA ALA 37 17.58 +/- 3.02 1.918% * 22.4342% (0.30 0.02 0.02) = 5.266% kept QG2 THR 61 - HA ALA 37 18.22 +/- 2.65 1.355% * 22.3362% (0.30 0.02 0.02) = 3.705% kept HG3 LYS+ 32 - HA ALA 37 14.20 +/- 1.60 5.107% * 5.6193% (0.08 0.02 0.02) = 3.513% kept HD3 LYS+ 111 - HA ALA 37 28.81 +/- 4.81 0.122% * 7.6871% (0.10 0.02 0.02) = 0.115% Distance limit 5.50 A violated in 19 structures by 2.47 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 0.02, residual support = 0.02: QE TYR 83 - QD1 ILE 101 9.75 +/- 2.80 72.451% * 53.3284% (0.18 0.02 0.02) = 75.031% kept HZ3 TRP 51 - QD1 ILE 101 12.72 +/- 3.38 27.549% * 46.6716% (0.16 0.02 0.02) = 24.969% kept Distance limit 5.50 A violated in 18 structures by 3.67 A, eliminated. Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.12, support = 3.32, residual support = 27.9: HA GLN 102 - QD1 ILE 101 5.30 +/- 0.59 76.697% * 69.9545% (0.11 3.60 31.33) = 88.986% kept HA HIS+ 98 - QD1 ILE 101 7.01 +/- 1.28 22.380% * 29.6571% (0.16 1.07 0.13) = 11.008% kept HA ALA 33 - QD1 ILE 101 13.75 +/- 2.85 0.923% * 0.3884% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 13 chemical-shift based assignments, quality = 0.246, support = 1.15, residual support = 2.43: T HA LYS+ 110 - QD1 ILE 101 10.59 +/- 4.38 18.099% * 50.6671% (0.26 10.00 0.68 1.47) = 61.692% kept HA ASN 89 - QD1 ILE 101 7.81 +/- 1.83 15.725% * 21.9008% (0.29 1.00 2.63 6.34) = 23.167% kept T HA VAL 73 - QD1 ILE 101 9.71 +/- 2.52 6.397% * 19.9581% (0.09 10.00 0.75 0.23) = 8.589% kept HA GLU- 18 - QD1 ILE 101 7.74 +/- 1.96 20.140% * 3.9315% (0.14 1.00 0.99 0.73) = 5.327% kept HA GLU- 109 - QD1 ILE 101 12.31 +/- 4.37 5.620% * 2.7901% (0.30 1.00 0.32 0.02) = 1.055% kept HA ASP- 82 - QD1 ILE 101 12.75 +/- 3.81 6.765% * 0.1422% (0.25 1.00 0.02 0.02) = 0.065% HA MET 126 - QD1 ILE 101 11.86 +/- 6.80 16.979% * 0.0494% (0.09 1.00 0.02 0.02) = 0.056% HA GLU- 64 - QD1 ILE 101 17.00 +/- 3.99 2.890% * 0.0934% (0.16 1.00 0.02 0.02) = 0.018% HA LYS+ 44 - QD1 ILE 101 13.32 +/- 3.78 4.906% * 0.0378% (0.07 1.00 0.02 0.02) = 0.012% HB3 SER 49 - QD1 ILE 101 15.38 +/- 3.56 0.917% * 0.1540% (0.27 1.00 0.02 0.02) = 0.009% HA SER 49 - QD1 ILE 101 15.28 +/- 3.49 0.846% * 0.0730% (0.13 1.00 0.02 0.02) = 0.004% HA ALA 42 - QD1 ILE 101 15.61 +/- 3.45 0.431% * 0.1422% (0.25 1.00 0.02 0.02) = 0.004% HA GLU- 54 - QD1 ILE 101 17.86 +/- 4.87 0.284% * 0.0606% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.53 A, kept. Peak 1271 (2.07, 0.55, 10.97 ppm): 12 chemical-shift based assignments, quality = 0.301, support = 3.12, residual support = 6.98: HB3 GLU- 75 - QD1 ILE 101 10.11 +/- 4.44 27.432% * 69.9144% (0.34 3.61 8.54) = 78.200% kept HD3 LYS+ 110 - QD1 ILE 101 9.38 +/- 4.49 24.980% * 15.2510% (0.18 1.45 1.47) = 15.533% kept HB2 LYS+ 110 - QD1 ILE 101 10.13 +/- 4.33 10.615% * 11.7446% (0.15 1.32 1.47) = 5.083% kept HB VAL 125 - QD1 ILE 101 12.39 +/- 5.81 15.961% * 1.6253% (0.12 0.24 0.02) = 1.058% kept HB2 LEU 43 - QD1 ILE 101 12.68 +/- 3.36 6.549% * 0.1475% (0.13 0.02 0.02) = 0.039% HB3 LYS+ 120 - QD1 ILE 101 14.47 +/- 3.69 1.808% * 0.3751% (0.33 0.02 0.02) = 0.028% HG3 PRO 86 - QD1 ILE 101 10.47 +/- 2.28 6.088% * 0.0963% (0.08 0.02 0.02) = 0.024% HB2 GLU- 45 - QD1 ILE 101 14.88 +/- 3.83 1.855% * 0.1939% (0.17 0.02 0.02) = 0.015% HG3 ARG+ 53 - QD1 ILE 101 17.14 +/- 5.05 0.466% * 0.4314% (0.38 0.02 0.02) = 0.008% HA1 GLY 58 - QD1 ILE 101 14.32 +/- 4.23 2.430% * 0.0659% (0.06 0.02 0.02) = 0.007% HB VAL 87 - QD1 ILE 101 11.89 +/- 2.54 1.369% * 0.0585% (0.05 0.02 0.02) = 0.003% HB VAL 62 - QD1 ILE 101 16.40 +/- 4.30 0.448% * 0.0963% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 5 structures by 0.61 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 12 chemical-shift based assignments, quality = 0.315, support = 3.83, residual support = 39.9: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 93.325% * 99.1961% (0.31 10.0 10.00 3.83 39.90) = 99.992% kept HB ILE 100 - QD1 ILE 101 4.42 +/- 0.98 3.070% * 0.0992% (0.31 1.0 1.00 0.02 13.32) = 0.003% T HG3 ARG+ 84 - QD1 ILE 101 12.09 +/- 3.16 1.188% * 0.2335% (0.07 1.0 10.00 0.02 0.02) = 0.003% HB3 ARG+ 22 - QD1 ILE 101 9.13 +/- 3.28 1.130% * 0.0510% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 101 9.94 +/- 4.24 0.676% * 0.0358% (0.11 1.0 1.00 0.02 1.47) = 0.000% HG3 LYS+ 78 - QD1 ILE 101 13.78 +/- 4.89 0.208% * 0.0720% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 101 9.89 +/- 4.03 0.165% * 0.0324% (0.10 1.0 1.00 0.02 1.47) = 0.000% HG LEU 23 - QD1 ILE 101 11.47 +/- 3.29 0.045% * 0.1028% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - QD1 ILE 101 8.63 +/- 1.63 0.070% * 0.0431% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 101 8.80 +/- 2.59 0.099% * 0.0208% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 101 13.86 +/- 3.61 0.010% * 0.0992% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 11.65 +/- 3.10 0.015% * 0.0142% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.288, support = 5.47, residual support = 20.9: T HG LEU 74 - QD1 ILE 101 7.57 +/- 3.27 38.319% * 95.5981% (0.29 10.00 5.65 20.90) = 95.962% kept HB3 LEU 74 - QD1 ILE 101 7.79 +/- 3.71 36.090% * 4.2260% (0.24 1.00 1.09 20.90) = 3.995% kept HG2 LYS+ 32 - QD1 ILE 101 11.13 +/- 2.77 10.622% * 0.1201% (0.37 1.00 0.02 0.02) = 0.033% QG2 THR 46 - QD1 ILE 101 11.88 +/- 3.53 11.419% * 0.0186% (0.06 1.00 0.02 0.02) = 0.006% HB2 LYS+ 55 - QD1 ILE 101 16.67 +/- 3.87 3.551% * 0.0372% (0.11 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 6 structures by 1.74 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 2.19, residual support = 6.78: T QG1 VAL 99 - QD1 ILE 101 3.51 +/- 1.20 73.235% * 51.1586% (0.32 10.00 1.93 5.64) = 92.018% kept T HG LEU 74 - QD1 ILE 101 7.57 +/- 3.27 6.232% * 45.6603% (0.27 10.00 5.65 20.90) = 6.988% kept HG13 ILE 100 - QD1 ILE 101 5.40 +/- 0.80 12.800% * 3.1288% (0.20 1.00 1.90 13.32) = 0.984% kept HG2 LYS+ 20 - QD1 ILE 101 6.29 +/- 1.95 7.733% * 0.0523% (0.31 1.00 0.02 0.02) = 0.010% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 8 chemical-shift based assignments, quality = 0.243, support = 3.5, residual support = 39.7: QG2 ILE 101 - QD1 ILE 101 2.64 +/- 0.53 92.355% * 73.6820% (0.25 3.48 39.90) = 99.003% kept HG LEU 74 - QD1 ILE 101 7.57 +/- 3.27 2.761% * 24.1359% (0.05 5.65 20.90) = 0.969% kept QD1 ILE 68 - QD1 ILE 101 9.78 +/- 2.62 3.213% * 0.4434% (0.26 0.02 0.02) = 0.021% HG3 LYS+ 66 - QD1 ILE 101 13.89 +/- 3.93 1.095% * 0.2482% (0.14 0.02 0.02) = 0.004% HG2 PRO 59 - QD1 ILE 101 14.26 +/- 4.99 0.358% * 0.2482% (0.14 0.02 0.02) = 0.001% QG2 ILE 48 - QD1 ILE 101 11.58 +/- 2.79 0.077% * 0.4803% (0.28 0.02 0.02) = 0.001% QG2 VAL 40 - QD1 ILE 101 12.91 +/- 3.70 0.061% * 0.5343% (0.31 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 101 13.67 +/- 3.77 0.081% * 0.2276% (0.13 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.33) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 12 chemical-shift based assignments, quality = 0.0399, support = 2.6, residual support = 9.3: HA ASN 89 - HD3 PRO 86 4.78 +/- 0.73 72.410% * 13.9995% (0.02 2.44 10.03) = 50.786% kept HA ASN 89 - HD2 PRO 86 5.91 +/- 0.67 19.508% * 42.8409% (0.04 3.14 10.03) = 41.871% kept HA ASN 89 - HD2 PRO 116 10.07 +/- 1.98 4.245% * 34.0673% (0.17 0.66 0.02) = 7.245% kept HA ILE 19 - HD2 PRO 86 11.06 +/- 1.57 1.029% * 0.4803% (0.08 0.02 0.02) = 0.025% HA THR 95 - HD2 PRO 116 19.73 +/- 3.83 0.100% * 3.8618% (0.62 0.02 0.02) = 0.019% HA ILE 19 - HD3 PRO 86 10.60 +/- 1.57 1.567% * 0.2020% (0.03 0.02 0.02) = 0.016% HA ILE 19 - HD2 PRO 116 14.49 +/- 2.17 0.144% * 1.8141% (0.29 0.02 0.02) = 0.013% HA THR 95 - HD2 PRO 86 15.95 +/- 2.50 0.221% * 1.0225% (0.17 0.02 0.02) = 0.011% HA THR 95 - HD3 PRO 86 15.66 +/- 2.52 0.466% * 0.4300% (0.07 0.02 0.02) = 0.010% HA SER 69 - HD2 PRO 86 17.35 +/- 3.30 0.116% * 0.2466% (0.04 0.02 0.02) = 0.001% HA SER 69 - HD2 PRO 116 21.16 +/- 3.44 0.020% * 0.9314% (0.15 0.02 0.02) = 0.001% HA SER 69 - HD3 PRO 86 17.27 +/- 3.43 0.175% * 0.1037% (0.02 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 0 structures by 0.02 A, kept. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.33) kept HD2 PRO 86 - HD2 PRO 86 (0.07) kept HD3 PRO 86 - HD3 PRO 86 (0.06) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.286, support = 3.32, residual support = 18.8: O HG2 PRO 116 - HD2 PRO 116 2.42 +/- 0.24 34.485% * 47.5525% (0.34 10.0 1.00 2.31 8.23) = 53.639% kept O HG3 PRO 86 - HD2 PRO 86 2.57 +/- 0.30 30.269% * 36.0670% (0.26 10.0 1.00 4.19 31.01) = 35.709% kept O T HG3 PRO 86 - HD3 PRO 86 2.61 +/- 0.28 25.281% * 12.8601% (0.09 10.0 10.00 5.48 31.01) = 10.634% kept HB2 PRO 112 - HD2 PRO 116 6.41 +/- 2.89 7.542% * 0.0617% (0.44 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 86 - HD2 PRO 116 6.96 +/- 1.72 0.296% * 0.1199% (0.86 1.0 1.00 0.02 12.72) = 0.001% HB3 PRO 112 - HD2 PRO 116 7.35 +/- 2.80 0.567% * 0.0521% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HD2 PRO 86 6.43 +/- 1.63 0.784% * 0.0143% (0.10 1.0 1.00 0.02 12.72) = 0.000% HB3 LYS+ 110 - HD2 PRO 86 12.19 +/- 2.98 0.074% * 0.0380% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 116 10.74 +/- 2.41 0.011% * 0.1264% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 86 9.88 +/- 2.90 0.075% * 0.0186% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 86 9.19 +/- 2.39 0.138% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 86 6.58 +/- 1.31 0.186% * 0.0051% (0.04 1.0 1.00 0.02 12.72) = 0.000% HB2 GLU- 18 - HD3 PRO 86 8.60 +/- 2.32 0.137% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD3 PRO 86 9.83 +/- 2.74 0.044% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 86 10.69 +/- 3.13 0.018% * 0.0157% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 116 12.44 +/- 3.27 0.014% * 0.0195% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 11.67 +/- 2.63 0.017% * 0.0136% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 13.10 +/- 3.04 0.007% * 0.0251% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 15.55 +/- 2.61 0.001% * 0.1199% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 13.55 +/- 3.25 0.005% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 86 11.91 +/- 1.79 0.004% * 0.0229% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 10.58 +/- 3.08 0.016% * 0.0056% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 116 16.35 +/- 3.20 0.001% * 0.0762% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD2 PRO 116 25.00 +/- 4.90 0.000% * 0.9200% (0.66 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD2 PRO 116 25.35 +/- 4.85 0.000% * 1.0583% (0.76 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 17.00 +/- 2.73 0.001% * 0.0768% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 11.04 +/- 2.01 0.006% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 12.24 +/- 1.74 0.003% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 13.31 +/- 2.89 0.003% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 15.76 +/- 2.38 0.001% * 0.0361% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 10.21 +/- 1.85 0.011% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 15.08 +/- 2.26 0.001% * 0.0129% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD3 PRO 86 22.11 +/- 3.60 0.000% * 0.0987% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD3 PRO 86 22.41 +/- 3.28 0.000% * 0.1136% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 23.46 +/- 4.94 0.000% * 0.0768% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 116 26.63 +/- 4.95 0.000% * 0.1199% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 21.12 +/- 3.93 0.000% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 116 28.04 +/- 6.58 0.000% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 22.32 +/- 3.36 0.000% * 0.0277% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 22.64 +/- 3.05 0.000% * 0.0318% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 20.94 +/- 3.81 0.000% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 26.77 +/- 5.22 0.000% * 0.0316% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 86 25.17 +/- 2.81 0.000% * 0.0361% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 25.00 +/- 2.94 0.000% * 0.0129% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 24.71 +/- 3.57 0.000% * 0.0095% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 26.63 +/- 4.83 0.000% * 0.0052% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 24.63 +/- 3.57 0.000% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 26.36 +/- 4.78 0.000% * 0.0018% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 12 chemical-shift based assignments, quality = 0.027, support = 2.33, residual support = 9.52: HA ASN 89 - HD3 PRO 86 4.78 +/- 0.73 90.555% * 38.6942% (0.02 2.44 10.03) = 94.873% kept HA ASN 89 - HD3 PRO 116 10.08 +/- 1.95 5.315% * 34.7019% (0.15 0.29 0.02) = 4.994% kept HA ILE 19 - HD3 PRO 86 10.60 +/- 1.57 1.973% * 0.5583% (0.04 0.02 0.02) = 0.030% HA ASN 89 - HD3 PRO 112 12.13 +/- 2.57 0.841% * 1.2345% (0.08 0.02 0.02) = 0.028% HA THR 95 - HD3 PRO 86 15.66 +/- 2.52 0.613% * 1.1884% (0.08 0.02 0.02) = 0.020% HA THR 95 - HD3 PRO 116 19.87 +/- 3.77 0.072% * 9.0160% (0.58 0.02 0.02) = 0.018% HA ILE 19 - HD3 PRO 116 14.69 +/- 2.05 0.140% * 4.2352% (0.27 0.02 0.02) = 0.016% HA ILE 19 - HD3 PRO 112 15.14 +/- 2.78 0.162% * 2.1719% (0.14 0.02 0.02) = 0.010% HA THR 95 - HD3 PRO 112 20.24 +/- 4.37 0.070% * 4.6235% (0.30 0.02 0.02) = 0.009% HA SER 69 - HD3 PRO 86 17.27 +/- 3.43 0.224% * 0.2866% (0.02 0.02 0.02) = 0.002% HA SER 69 - HD3 PRO 116 21.39 +/- 3.42 0.023% * 2.1744% (0.14 0.02 0.02) = 0.001% HA SER 69 - HD3 PRO 112 22.38 +/- 2.99 0.012% * 1.1151% (0.07 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.05 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): 4 chemical-shift based assignments, quality = 0.0751, support = 0.269, residual support = 0.02: HA ASN 89 - HD3 PRO 116 10.08 +/- 1.95 58.493% * 73.6338% (0.07 0.29 0.02) = 92.979% kept HA ASN 89 - HD3 PRO 112 12.13 +/- 2.57 29.531% * 7.6083% (0.11 0.02 0.02) = 4.850% kept HA ASP- 25 - HD3 PRO 116 22.49 +/- 7.70 9.176% * 7.5348% (0.11 0.02 0.02) = 1.493% kept HA ASP- 25 - HD3 PRO 112 21.15 +/- 7.08 2.801% * 11.2232% (0.16 0.02 0.02) = 0.679% kept Distance limit 5.32 A violated in 19 structures by 3.62 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 2 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.42) kept HD3 PRO 112 - HD3 PRO 112 (0.21) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 8 chemical-shift based assignments, quality = 0.131, support = 2.96, residual support = 7.42: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 99.371% * 99.5719% (0.13 10.0 2.96 7.42) = 100.000% kept HD3 PRO 116 - HD2 PRO 112 9.06 +/- 2.26 0.622% * 0.0387% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 89 - HD2 PRO 112 11.22 +/- 2.26 0.003% * 0.0871% (0.11 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 14.66 +/- 3.90 0.004% * 0.0230% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HD2 PRO 112 23.96 +/- 4.86 0.000% * 0.0826% (0.11 1.0 0.02 0.02) = 0.000% HA ILE 48 - HD2 PRO 112 22.64 +/- 5.41 0.000% * 0.0739% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 26.56 +/- 4.54 0.000% * 0.0862% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HD2 PRO 112 21.79 +/- 3.81 0.000% * 0.0366% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1300 (3.63, 3.80, 50.86 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 2.96, residual support = 7.42: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 99.364% * 98.5950% (0.17 10.0 10.00 2.96 7.42) = 99.996% kept T HD2 PRO 112 - HD3 PRO 116 9.06 +/- 2.26 0.622% * 0.5871% (0.10 1.0 10.00 0.02 0.02) = 0.004% HA ASN 89 - HD3 PRO 116 10.08 +/- 1.95 0.011% * 0.5893% (0.07 1.0 1.00 0.29 0.02) = 0.000% HA ASN 89 - HD3 PRO 112 12.13 +/- 2.57 0.003% * 0.0686% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 112 23.28 +/- 5.42 0.000% * 0.1002% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 116 24.28 +/- 5.01 0.000% * 0.0597% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.16) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.21) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 15 chemical-shift based assignments, quality = 0.314, support = 4.17, residual support = 24.6: O T HB3 PRO 86 - HD2 PRO 86 3.74 +/- 0.28 29.885% * 11.8339% (0.21 10.0 10.00 4.38 31.01) = 38.269% kept T HB2 PRO 86 - HD2 PRO 116 6.25 +/- 1.42 8.093% * 28.9788% (0.51 1.0 10.00 2.17 12.72) = 25.379% kept O T HB2 PRO 86 - HD2 PRO 86 3.92 +/- 0.28 21.161% * 7.3226% (0.13 10.0 10.00 6.17 31.01) = 16.768% kept T HB3 PRO 86 - HD2 PRO 116 6.25 +/- 1.11 1.889% * 46.8319% (0.82 1.0 10.00 3.05 12.72) = 9.570% kept O T HB3 PRO 86 - HD3 PRO 86 3.97 +/- 0.09 18.041% * 3.0335% (0.05 10.0 10.00 5.96 31.01) = 5.922% kept O T HB2 PRO 86 - HD3 PRO 86 3.92 +/- 0.09 20.143% * 1.8771% (0.03 10.0 10.00 6.49 31.01) = 4.091% kept HB2 TYR 83 - HD2 PRO 86 7.83 +/- 1.03 0.503% * 0.0059% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD2 PRO 116 12.72 +/- 2.85 0.072% * 0.0233% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 86 8.87 +/- 0.96 0.205% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 24.44 +/- 6.55 0.003% * 0.0254% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 116 26.64 +/- 5.02 0.001% * 0.0441% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 22.88 +/- 4.07 0.001% * 0.0064% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 24.64 +/- 3.42 0.000% * 0.0111% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 22.65 +/- 4.10 0.001% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 24.54 +/- 3.44 0.000% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.30, 3.82, 51.00 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 2.43, residual support = 12.7: HB2 PRO 86 - HD3 PRO 116 5.96 +/- 1.17 45.481% * 67.3827% (0.51 2.90 12.72) = 68.624% kept HB3 PRO 86 - HD3 PRO 116 5.86 +/- 0.96 46.216% * 30.2741% (0.47 1.41 12.72) = 31.330% kept HA1 GLY 58 - HD3 PRO 112 23.25 +/- 7.77 3.544% * 0.2109% (0.23 0.02 0.02) = 0.017% HB3 PRO 86 - HD3 PRO 112 11.82 +/- 3.11 1.906% * 0.3257% (0.35 0.02 0.02) = 0.014% HB2 PRO 86 - HD3 PRO 112 12.03 +/- 3.07 1.294% * 0.3528% (0.38 0.02 0.02) = 0.010% HB2 TYR 83 - HD3 PRO 116 12.90 +/- 2.44 1.075% * 0.1337% (0.15 0.02 0.02) = 0.003% HB2 TYR 83 - HD3 PRO 112 15.17 +/- 3.38 0.419% * 0.1014% (0.11 0.02 0.02) = 0.001% HA1 GLY 58 - HD3 PRO 116 24.72 +/- 6.33 0.040% * 0.2779% (0.30 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 26.92 +/- 4.97 0.012% * 0.5349% (0.58 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 112 26.56 +/- 5.52 0.013% * 0.4059% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 30 chemical-shift based assignments, quality = 0.451, support = 1.25, residual support = 8.0: O HG2 PRO 116 - HD3 PRO 116 2.77 +/- 0.24 65.105% * 19.8191% (0.46 10.0 1.00 1.00 8.23) = 67.826% kept O HB3 PRO 112 - HD3 PRO 112 3.74 +/- 0.25 11.688% * 27.6599% (0.43 10.0 1.00 1.50 7.42) = 16.994% kept O HB2 PRO 112 - HD3 PRO 112 4.02 +/- 0.13 7.616% * 36.5536% (0.43 10.0 1.00 2.13 7.42) = 14.634% kept T HG2 PRO 86 - HD3 PRO 116 6.75 +/- 1.21 0.655% * 15.1773% (0.34 1.0 10.00 1.05 12.72) = 0.523% kept HB2 PRO 112 - HD3 PRO 116 6.91 +/- 2.50 3.075% * 0.0394% (0.46 1.0 1.00 0.02 0.02) = 0.006% T HG3 PRO 86 - HD3 PRO 116 6.68 +/- 1.34 0.928% * 0.0991% (0.12 1.0 10.00 0.02 12.72) = 0.005% HB3 GLU- 75 - HD3 PRO 112 17.04 +/- 5.47 4.213% * 0.0147% (0.17 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 110 - HD3 PRO 112 5.99 +/- 1.54 3.604% * 0.0165% (0.19 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HD3 PRO 116 7.69 +/- 2.65 1.287% * 0.0397% (0.46 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HD3 PRO 112 9.45 +/- 3.36 0.814% * 0.0368% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB VAL 105 - HD3 PRO 112 9.79 +/- 3.76 0.649% * 0.0308% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HD3 PRO 112 11.58 +/- 3.27 0.079% * 0.0268% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 116 12.50 +/- 3.23 0.041% * 0.0332% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 13.99 +/- 3.64 0.033% * 0.0331% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 112 11.90 +/- 3.40 0.101% * 0.0092% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 11.02 +/- 2.48 0.042% * 0.0178% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 112 11.34 +/- 1.94 0.032% * 0.0224% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 13.22 +/- 2.77 0.015% * 0.0356% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 17.27 +/- 3.85 0.012% * 0.0349% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 15.54 +/- 2.78 0.004% * 0.0241% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 17.18 +/- 2.70 0.002% * 0.0376% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 16.50 +/- 2.84 0.003% * 0.0158% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 23.35 +/- 4.47 0.000% * 0.0349% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 24.74 +/- 5.52 0.000% * 0.0282% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 23.82 +/- 4.72 0.000% * 0.0376% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 25.67 +/- 4.61 0.000% * 0.0304% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 27.04 +/- 5.16 0.000% * 0.0376% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 26.79 +/- 5.65 0.000% * 0.0349% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 112 26.01 +/- 5.68 0.000% * 0.0092% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 116 26.96 +/- 4.91 0.000% * 0.0099% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 12 chemical-shift based assignments, quality = 0.0796, support = 2.42, residual support = 23.4: O HG3 PRO 104 - HD2 PRO 104 2.50 +/- 0.28 93.694% * 98.7386% (0.08 10.0 2.42 23.41) = 99.990% kept HG2 PRO 86 - HD2 PRO 104 6.92 +/- 2.05 3.108% * 0.2011% (0.16 1.0 0.02 0.02) = 0.007% HB2 GLU- 18 - HD2 PRO 104 7.39 +/- 2.25 0.962% * 0.1489% (0.12 1.0 0.02 0.72) = 0.002% HB VAL 105 - HD2 PRO 104 6.86 +/- 0.85 0.363% * 0.1702% (0.14 1.0 0.02 9.26) = 0.001% HB3 GLU- 75 - HD2 PRO 104 11.98 +/- 3.36 0.930% * 0.0562% (0.05 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HD2 PRO 104 9.01 +/- 2.69 0.389% * 0.0897% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 104 10.75 +/- 3.23 0.317% * 0.0812% (0.07 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 104 10.17 +/- 2.88 0.208% * 0.0656% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 12.34 +/- 2.61 0.022% * 0.0461% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 14.10 +/- 1.36 0.004% * 0.2282% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 19.28 +/- 3.84 0.005% * 0.0461% (0.04 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 104 23.11 +/- 3.54 0.000% * 0.1281% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 10 chemical-shift based assignments, quality = 0.356, support = 2.82, residual support = 25.4: O HG3 PRO 31 - HD3 PRO 31 2.65 +/- 0.29 99.873% * 99.3127% (0.36 10.0 2.82 25.44) = 100.000% kept HB2 GLU- 75 - HD3 PRO 31 13.92 +/- 3.12 0.050% * 0.0721% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 31 12.37 +/- 2.42 0.021% * 0.0673% (0.24 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 31 15.96 +/- 4.02 0.027% * 0.0446% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 31 19.34 +/- 4.23 0.006% * 0.1165% (0.42 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 31 16.24 +/- 2.65 0.003% * 0.1186% (0.43 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 31 16.67 +/- 3.06 0.004% * 0.0952% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 122 - HD3 PRO 31 20.51 +/- 4.47 0.003% * 0.1178% (0.42 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 21.05 +/- 4.55 0.011% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 16.85 +/- 2.52 0.003% * 0.0367% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 26 chemical-shift based assignments, quality = 0.391, support = 2.25, residual support = 25.4: O HG2 PRO 31 - HD2 PRO 31 2.66 +/- 0.29 90.651% * 98.2147% (0.39 10.0 2.25 25.44) = 99.992% kept HB3 LYS+ 113 - HD2 PRO 104 9.94 +/- 3.25 2.701% * 0.0927% (0.37 1.0 0.02 0.02) = 0.003% HB3 PRO 116 - HD2 PRO 104 9.06 +/- 2.90 2.054% * 0.1158% (0.46 1.0 0.02 0.02) = 0.003% HB3 GLU- 18 - HD2 PRO 104 6.91 +/- 1.89 1.315% * 0.0885% (0.35 1.0 0.02 0.72) = 0.001% HB VAL 94 - HD2 PRO 104 11.57 +/- 3.38 1.580% * 0.0203% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 31 10.71 +/- 4.04 1.024% * 0.0172% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 31 10.34 +/- 3.21 0.254% * 0.0597% (0.24 1.0 0.02 1.67) = 0.000% HB3 GLU- 18 - HD2 PRO 31 9.80 +/- 1.62 0.175% * 0.0752% (0.30 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 104 11.46 +/- 2.74 0.057% * 0.0927% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 11.86 +/- 2.86 0.034% * 0.0841% (0.33 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD2 PRO 31 14.62 +/- 4.68 0.027% * 0.0788% (0.31 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 104 12.96 +/- 2.54 0.017% * 0.1155% (0.46 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 104 10.35 +/- 1.80 0.046% * 0.0289% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 20.92 +/- 4.42 0.010% * 0.0752% (0.30 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 16.39 +/- 3.96 0.025% * 0.0245% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 14.22 +/- 1.52 0.005% * 0.0885% (0.35 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 13.13 +/- 1.91 0.013% * 0.0229% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 16.64 +/- 2.92 0.003% * 0.0931% (0.37 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 PRO 31 17.23 +/- 2.79 0.002% * 0.0984% (0.39 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 31 17.29 +/- 3.09 0.002% * 0.0752% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 104 19.23 +/- 3.65 0.002% * 0.0702% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 31 20.32 +/- 2.42 0.001% * 0.0788% (0.31 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 20.76 +/- 2.31 0.001% * 0.0715% (0.28 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 20.03 +/- 3.81 0.002% * 0.0195% (0.08 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 104 24.31 +/- 4.83 0.000% * 0.0885% (0.35 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 24.37 +/- 3.49 0.000% * 0.1095% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 12 chemical-shift based assignments, quality = 0.431, support = 3.79, residual support = 25.4: O T HG2 PRO 31 - HD3 PRO 31 2.53 +/- 0.29 99.165% * 99.2286% (0.43 10.0 10.00 3.79 25.44) = 100.000% kept HB VAL 94 - HD3 PRO 31 10.57 +/- 3.42 0.536% * 0.0429% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 PRO 31 9.53 +/- 1.68 0.082% * 0.1104% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD3 PRO 31 14.30 +/- 4.48 0.107% * 0.0602% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 PRO 31 10.51 +/- 3.32 0.086% * 0.0390% (0.17 1.0 1.00 0.02 1.67) = 0.000% HB2 ARG+ 84 - HD3 PRO 31 15.95 +/- 3.41 0.010% * 0.0557% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 PRO 31 20.77 +/- 4.56 0.006% * 0.0557% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 31 16.86 +/- 2.86 0.003% * 0.1026% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 PRO 31 17.63 +/- 3.21 0.002% * 0.1104% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 16.68 +/- 2.84 0.002% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 PRO 31 19.97 +/- 2.37 0.001% * 0.0602% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 PRO 31 20.42 +/- 2.34 0.001% * 0.0513% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 5.03, residual support = 52.9: HA ASN 89 - HD3 PRO 104 4.37 +/- 0.69 77.517% * 93.8747% (0.44 5.06 53.28) = 99.368% kept HA VAL 73 - HD3 PRO 104 10.72 +/- 2.87 8.761% * 4.2319% (0.17 0.59 0.35) = 0.506% kept HA LEU 17 - HD3 PRO 104 7.43 +/- 2.19 13.090% * 0.6860% (0.81 0.02 0.02) = 0.123% HA THR 79 - HD3 PRO 104 15.61 +/- 3.23 0.152% * 0.6815% (0.81 0.02 0.02) = 0.001% HA LYS+ 72 - HD3 PRO 104 13.47 +/- 3.30 0.416% * 0.1912% (0.23 0.02 0.02) = 0.001% HA LYS+ 78 - HD3 PRO 104 17.21 +/- 3.27 0.065% * 0.3347% (0.40 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 6 chemical-shift based assignments, quality = 0.172, support = 6.56, residual support = 53.3: HA ASN 89 - HD2 PRO 104 3.31 +/- 0.72 84.189% * 98.6395% (0.17 6.56 53.28) = 99.970% kept HA LEU 17 - HD2 PRO 104 6.49 +/- 2.20 8.868% * 0.2020% (0.12 0.02 0.02) = 0.022% HA VAL 73 - HD2 PRO 104 10.23 +/- 2.62 6.560% * 0.0801% (0.05 0.02 0.35) = 0.006% HA LYS+ 72 - HD2 PRO 104 13.03 +/- 3.12 0.197% * 0.5907% (0.34 0.02 0.02) = 0.001% HA THR 79 - HD2 PRO 104 15.45 +/- 3.03 0.172% * 0.2222% (0.13 0.02 0.02) = 0.000% HA ASP- 25 - HD2 PRO 104 19.86 +/- 5.38 0.013% * 0.2654% (0.15 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.03 A, kept. Peak 1325 (3.62, 3.75, 50.58 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 5.06, residual support = 53.3: HA ASN 89 - HD3 PRO 104 4.37 +/- 0.69 95.397% * 98.8196% (0.47 5.06 53.28) = 99.970% kept HD2 PRO 112 - HD3 PRO 104 9.80 +/- 2.75 4.582% * 0.6182% (0.74 0.02 0.02) = 0.030% HA ILE 48 - HD3 PRO 104 19.97 +/- 3.53 0.021% * 0.5622% (0.67 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 3 structures by 0.28 A, kept. Peak 1326 (1.96, 3.75, 50.63 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 3.36, residual support = 23.4: O HG3 PRO 104 - HD3 PRO 104 2.68 +/- 0.28 92.688% * 98.9427% (0.53 10.0 3.36 23.41) = 99.991% kept HG3 PRO 116 - HD3 PRO 104 9.00 +/- 2.65 1.995% * 0.1744% (0.93 1.0 0.02 0.02) = 0.004% HB VAL 122 - HD3 PRO 104 11.54 +/- 3.98 1.542% * 0.1732% (0.93 1.0 0.02 1.41) = 0.003% HB2 PRO 116 - HD3 PRO 104 9.11 +/- 2.57 3.222% * 0.0539% (0.29 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HD3 PRO 104 12.97 +/- 3.93 0.274% * 0.1060% (0.57 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 104 12.30 +/- 2.31 0.069% * 0.1713% (0.92 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 104 10.24 +/- 3.04 0.164% * 0.0656% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 12.46 +/- 2.93 0.037% * 0.1460% (0.78 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 104 13.68 +/- 1.33 0.008% * 0.0270% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 104 23.28 +/- 4.86 0.001% * 0.1399% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.87, residual support = 10.5: T QB ALA 103 - HD3 PRO 104 2.86 +/- 0.87 87.345% * 99.8172% (0.84 10.00 2.87 10.46) = 99.993% kept HG LEU 74 - HD3 PRO 104 9.15 +/- 3.16 6.905% * 0.0673% (0.56 1.00 0.02 0.02) = 0.005% HB2 LEU 17 - HD3 PRO 104 7.32 +/- 2.14 4.992% * 0.0175% (0.15 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HD3 PRO 104 15.94 +/- 4.32 0.758% * 0.0605% (0.51 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD3 PRO 104 23.65 +/- 4.94 0.001% * 0.0375% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 5 chemical-shift based assignments, quality = 0.516, support = 2.66, residual support = 10.5: T QB ALA 103 - HD2 PRO 104 2.74 +/- 0.94 87.957% * 99.8223% (0.52 10.00 2.66 10.46) = 99.996% kept HB2 LEU 17 - HD2 PRO 104 6.33 +/- 2.25 8.619% * 0.0198% (0.10 1.00 0.02 0.02) = 0.002% HG LEU 74 - HD2 PRO 104 8.82 +/- 2.70 2.156% * 0.0671% (0.35 1.00 0.02 0.02) = 0.002% QG2 THR 46 - HD2 PRO 104 15.78 +/- 4.38 1.266% * 0.0566% (0.29 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 104 23.70 +/- 4.60 0.001% * 0.0341% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 8 chemical-shift based assignments, quality = 0.233, support = 0.0876, residual support = 0.02: HA LYS+ 44 - HD3 PRO 59 10.66 +/- 2.73 16.881% * 36.6904% (0.16 0.16 0.02) = 47.524% kept HA ILE 48 - HD3 PRO 59 8.67 +/- 2.60 48.711% * 7.0639% (0.25 0.02 0.02) = 26.402% kept HA GLU- 45 - HD3 PRO 59 10.37 +/- 2.75 21.647% * 10.2688% (0.36 0.02 0.02) = 17.057% kept HB3 SER 41 - HD3 PRO 59 14.69 +/- 4.57 4.439% * 10.0208% (0.35 0.02 0.02) = 3.413% kept HD3 PRO 112 - HD3 PRO 59 23.32 +/- 7.75 4.638% * 8.2960% (0.29 0.02 0.02) = 2.952% kept HD3 PRO 116 - HD3 PRO 59 24.65 +/- 6.79 1.691% * 10.0208% (0.35 0.02 0.02) = 1.300% kept HA ASN 89 - HD3 PRO 59 20.56 +/- 4.15 1.036% * 9.3433% (0.33 0.02 0.02) = 0.743% kept HA2 GLY 92 - HD3 PRO 59 23.00 +/- 5.14 0.956% * 8.2960% (0.29 0.02 0.02) = 0.609% kept Distance limit 5.50 A violated in 13 structures by 1.83 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.34) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1365 (1.21, 1.47, 46.80 ppm): 2 chemical-shift based assignments, quality = 0.202, support = 3.18, residual support = 30.0: HB ILE 68 - HB3 LEU 67 5.51 +/- 0.49 93.572% * 8.0024% (0.11 1.00 4.37 51.52) = 55.873% kept T HG LEU 74 - HB3 LEU 67 12.83 +/- 3.40 6.428% * 91.9976% (0.32 10.00 1.68 2.74) = 44.127% kept Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1366 (1.21, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1367 (0.85, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 4.01, residual support = 52.4: O QD2 LEU 67 - HB3 LEU 67 2.49 +/- 0.45 99.679% * 77.2664% (0.39 10.0 1.00 4.01 52.40) = 99.954% kept T HG LEU 74 - HB3 LEU 67 12.83 +/- 3.40 0.160% * 22.3886% (0.14 1.0 10.00 1.68 2.74) = 0.046% QD1 ILE 100 - HB3 LEU 67 11.81 +/- 2.48 0.035% * 0.0822% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LEU 67 11.68 +/- 2.95 0.084% * 0.0248% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ALA 93 - HB3 LEU 67 13.02 +/- 3.00 0.019% * 0.0873% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LEU 67 16.19 +/- 3.81 0.018% * 0.0540% (0.27 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LEU 67 15.25 +/- 2.36 0.004% * 0.0434% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LEU 67 19.50 +/- 4.05 0.001% * 0.0334% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LEU 67 19.60 +/- 3.70 0.001% * 0.0198% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1371 (4.14, 3.46, 45.62 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.4: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 99.962% * 99.5606% (0.68 10.0 10.00 2.00 13.43) = 100.000% kept HB2 SER 88 - HA1 GLY 71 17.18 +/- 4.59 0.034% * 0.0944% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA1 GLY 71 13.86 +/- 3.35 0.003% * 0.0981% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA1 GLY 71 15.22 +/- 2.68 0.001% * 0.0491% (0.34 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 21.64 +/- 4.06 0.000% * 0.0921% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 18.04 +/- 3.14 0.000% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 21.73 +/- 3.89 0.000% * 0.0374% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 26.48 +/- 3.18 0.000% * 0.0486% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.4: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 99.982% * 99.7051% (0.68 10.0 10.00 2.00 13.43) = 100.000% kept HD3 PRO 31 - HA2 GLY 71 13.45 +/- 4.26 0.003% * 0.0986% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HA2 GLY 71 14.18 +/- 3.87 0.007% * 0.0407% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 14.03 +/- 4.14 0.006% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HA2 GLY 71 15.07 +/- 2.75 0.001% * 0.0806% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA2 GLY 71 19.55 +/- 1.87 0.000% * 0.0264% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 21.51 +/- 3.18 0.000% * 0.0310% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1374 (8.98, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1375 (8.98, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 5.66, residual support = 70.9: O HN LEU 17 - HB2 LEU 17 3.18 +/- 0.53 99.907% * 99.9352% (0.33 10.0 5.66 70.94) = 100.000% kept HN MET 97 - HB2 LEU 17 12.17 +/- 2.57 0.093% * 0.0648% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 10.4: O HN GLY 92 - HA1 GLY 92 2.42 +/- 0.25 89.604% * 99.6262% (0.40 10.0 2.60 10.36) = 99.991% kept HN LEU 74 - HA1 GLY 92 7.05 +/- 3.29 8.837% * 0.0834% (0.34 1.0 0.02 0.02) = 0.008% HN GLU- 18 - HA1 GLY 92 6.25 +/- 1.68 1.478% * 0.0472% (0.19 1.0 0.02 0.10) = 0.001% HN LYS+ 113 - HA1 GLY 92 13.00 +/- 3.52 0.071% * 0.1138% (0.46 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 14.58 +/- 3.95 0.009% * 0.1138% (0.46 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 26.50 +/- 4.02 0.000% * 0.0155% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 3.15, residual support = 13.4: O HN GLY 71 - HA2 GLY 71 2.75 +/- 0.22 99.984% * 99.8623% (0.30 10.0 3.15 13.43) = 100.000% kept HN ALA 103 - HA2 GLY 71 16.65 +/- 3.48 0.015% * 0.0920% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA2 GLY 71 24.22 +/- 4.69 0.001% * 0.0457% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.15, residual support = 13.4: O HN GLY 71 - HA1 GLY 71 2.52 +/- 0.22 99.995% * 99.8560% (0.30 10.0 3.15 13.43) = 100.000% kept HN ALA 103 - HA1 GLY 71 16.33 +/- 3.22 0.004% * 0.0932% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA1 GLY 71 23.97 +/- 4.62 0.001% * 0.0508% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.69, residual support = 37.5: O HN ASP- 28 - HB3 ASP- 28 3.51 +/- 0.46 97.428% * 99.6543% (0.35 10.0 3.69 37.54) = 99.998% kept HN VAL 99 - HB3 ASP- 28 10.75 +/- 3.46 1.836% * 0.0888% (0.31 1.0 0.02 0.36) = 0.002% HN ASN 76 - HB3 ASP- 28 16.47 +/- 4.02 0.456% * 0.0424% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 28 14.39 +/- 3.62 0.154% * 0.0468% (0.16 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB3 ASP- 28 15.82 +/- 3.35 0.043% * 0.1372% (0.48 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 ASP- 28 15.82 +/- 5.04 0.083% * 0.0306% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.14, 4.36, 45.48 ppm): 8 chemical-shift based assignments, quality = 0.352, support = 2.88, residual support = 5.76: O HN GLY 26 - HA2 GLY 26 2.53 +/- 0.20 60.826% * 49.0024% (0.35 10.0 2.89 5.76) = 60.045% kept O HN GLY 26 - HA1 GLY 26 2.75 +/- 0.27 39.132% * 50.6844% (0.36 10.0 2.86 5.76) = 39.955% kept HN SER 88 - HA1 GLY 26 19.74 +/- 6.04 0.029% * 0.0307% (0.22 1.0 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 19.48 +/- 5.48 0.007% * 0.0297% (0.21 1.0 0.02 0.02) = 0.000% HN SER 41 - HA1 GLY 26 17.11 +/- 3.38 0.003% * 0.0343% (0.24 1.0 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 16.63 +/- 2.94 0.002% * 0.0331% (0.23 1.0 0.02 0.02) = 0.000% HN SER 77 - HA1 GLY 26 21.74 +/- 4.04 0.001% * 0.0942% (0.67 1.0 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 21.41 +/- 3.88 0.001% * 0.0911% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.317, support = 3.73, residual support = 37.5: O T HA ASP- 28 - HB3 ASP- 28 2.65 +/- 0.26 100.000% *100.0000% (0.32 10.0 10.00 3.73 37.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 37.5: O T HA ASP- 28 - HB2 ASP- 28 2.64 +/- 0.31 100.000% *100.0000% (0.39 10.0 10.00 3.00 37.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.66, residual support = 69.5: O HA LEU 17 - HB2 LEU 17 2.70 +/- 0.28 78.512% * 79.7466% (0.54 10.0 5.48 70.94) = 93.641% kept HA ASN 89 - HB2 LEU 17 4.16 +/- 1.66 21.174% * 20.0807% (0.33 1.0 8.29 47.57) = 6.359% kept HA LYS+ 72 - HB2 LEU 17 11.39 +/- 2.69 0.183% * 0.0558% (0.38 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 LEU 17 8.80 +/- 1.65 0.110% * 0.0163% (0.11 1.0 0.02 0.33) = 0.000% HA THR 79 - HB2 LEU 17 14.72 +/- 3.75 0.016% * 0.0824% (0.56 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 16.22 +/- 3.44 0.005% * 0.0182% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 2 diagonal assignments: HA1 GLY 26 - HA1 GLY 26 (0.87) kept HA2 GLY 26 - HA2 GLY 26 (0.84) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.30) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 1 diagonal assignment: HA2 GLY 92 - HA2 GLY 92 (0.14) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 1.99, residual support = 2.22: HA ILE 48 - HA2 GLY 26 7.50 +/- 4.58 46.118% * 25.9595% (0.48 1.00 1.99 2.56) = 44.481% kept HA ILE 48 - HA1 GLY 26 7.89 +/- 4.89 36.152% * 31.5372% (0.47 1.00 2.50 2.56) = 42.361% kept T HA ASN 89 - HA2 GLY 26 17.59 +/- 4.85 8.087% * 35.8110% (0.45 10.00 0.30 0.02) = 10.760% kept HA ASN 89 - HA1 GLY 26 17.93 +/- 5.23 9.644% * 6.6923% (0.43 1.00 0.57 0.02) = 2.398% kept Distance limit 5.30 A violated in 4 structures by 0.77 A, kept. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 3 chemical-shift based assignments, quality = 0.383, support = 3.73, residual support = 37.5: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 99.967% * 98.8562% (0.38 10.0 10.00 3.73 37.54) = 100.000% kept HA1 GLY 58 - HB2 ASP- 28 13.59 +/- 2.88 0.033% * 0.0729% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 78 - HB2 ASP- 28 18.85 +/- 4.80 0.001% * 1.0709% (0.41 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 3.73, residual support = 37.5: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 99.889% * 99.5700% (0.40 10.0 10.00 3.73 37.54) = 100.000% kept HB VAL 47 - HB3 ASP- 28 8.90 +/- 3.40 0.089% * 0.0996% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 ASP- 28 12.05 +/- 2.98 0.003% * 0.0901% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 28 13.62 +/- 2.49 0.006% * 0.0230% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 15.50 +/- 3.85 0.002% * 0.0798% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 14.42 +/- 4.25 0.006% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 11.27 +/- 2.00 0.003% * 0.0279% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ASP- 28 15.57 +/- 3.16 0.001% * 0.0310% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 19.30 +/- 5.02 0.000% * 0.0650% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.179, support = 3.91, residual support = 55.6: HB3 GLU- 18 - HB2 LEU 17 4.75 +/- 0.54 84.860% * 61.5544% (0.16 4.08 58.54) = 94.921% kept HB VAL 94 - HB2 LEU 17 9.60 +/- 2.66 7.481% * 36.4718% (0.52 0.75 0.02) = 4.958% kept HB2 ARG+ 84 - HB2 LEU 17 10.27 +/- 3.24 7.590% * 0.8684% (0.47 0.02 0.17) = 0.120% HB3 GLU- 50 - HB2 LEU 17 21.78 +/- 4.09 0.031% * 0.6140% (0.33 0.02 0.02) = 0.000% HB ILE 48 - HB2 LEU 17 19.50 +/- 2.20 0.028% * 0.1899% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 LEU 17 25.07 +/- 4.88 0.010% * 0.3015% (0.16 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.02 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1398 (1.58, 1.36, 45.39 ppm): 11 chemical-shift based assignments, quality = 0.19, support = 5.2, residual support = 70.9: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 92.426% * 26.5648% (0.15 10.0 5.00 70.94) = 82.777% kept O HG LEU 17 - HB2 LEU 17 2.77 +/- 0.25 6.996% * 73.0175% (0.40 10.0 6.19 70.94) = 17.223% kept HB3 LEU 90 - HB2 LEU 17 5.91 +/- 1.82 0.546% * 0.0266% (0.15 1.0 0.02 8.39) = 0.000% HB ILE 19 - HB2 LEU 17 8.36 +/- 1.57 0.022% * 0.0765% (0.42 1.0 0.02 5.45) = 0.000% HB3 LYS+ 32 - HB2 LEU 17 11.97 +/- 2.58 0.002% * 0.0829% (0.46 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 17 12.51 +/- 3.27 0.003% * 0.0359% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 12.84 +/- 3.02 0.002% * 0.0167% (0.09 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 12.91 +/- 2.78 0.002% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LEU 17 20.86 +/- 5.38 0.000% * 0.0798% (0.44 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 20.91 +/- 5.10 0.000% * 0.0656% (0.36 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LEU 17 16.09 +/- 2.00 0.000% * 0.0189% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.31) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (0.93, 1.36, 45.37 ppm): 15 chemical-shift based assignments, quality = 0.561, support = 4.47, residual support = 70.9: O QD1 LEU 17 - HB2 LEU 17 2.50 +/- 0.43 92.672% * 99.2587% (0.56 10.0 4.47 70.94) = 99.995% kept QG2 VAL 73 - HB2 LEU 17 7.15 +/- 2.63 3.179% * 0.0876% (0.49 1.0 0.02 0.33) = 0.003% HG LEU 74 - HB2 LEU 17 7.76 +/- 2.72 2.008% * 0.0674% (0.38 1.0 0.02 9.80) = 0.001% QG2 VAL 87 - HB2 LEU 17 7.68 +/- 1.92 1.066% * 0.0262% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LEU 17 10.22 +/- 3.37 0.147% * 0.0910% (0.51 1.0 0.02 0.23) = 0.000% QG2 VAL 105 - HB2 LEU 17 8.94 +/- 2.63 0.763% * 0.0162% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 17 10.14 +/- 2.33 0.114% * 0.0969% (0.55 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 17 14.57 +/- 4.05 0.013% * 0.0552% (0.31 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 14.49 +/- 4.24 0.015% * 0.0292% (0.16 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 LEU 17 13.06 +/- 1.49 0.008% * 0.0552% (0.31 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 LEU 17 15.12 +/- 3.45 0.009% * 0.0184% (0.10 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LEU 17 16.03 +/- 1.78 0.002% * 0.0679% (0.38 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 17 19.65 +/- 2.84 0.001% * 0.0636% (0.36 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LEU 17 15.21 +/- 2.14 0.002% * 0.0234% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 LEU 17 25.33 +/- 3.05 0.000% * 0.0431% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1404 (4.36, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1405 (3.91, 3.93, 45.15 ppm): 13 chemical-shift based assignments, quality = 0.108, support = 1.47, residual support = 2.32: HD2 PRO 116 - HA1 GLY 114 4.58 +/- 1.16 79.907% * 46.8812% (0.11 1.00 1.49 2.34) = 99.156% kept T HB THR 96 - HA1 GLY 114 20.00 +/- 4.83 0.645% * 14.9065% (0.26 10.00 0.02 0.02) = 0.255% HA ASN 89 - HA1 GLY 114 11.45 +/- 2.56 1.873% * 2.6754% (0.46 1.00 0.02 0.02) = 0.133% HB3 CYS 121 - HA1 GLY 114 12.29 +/- 3.96 5.155% * 0.9665% (0.17 1.00 0.02 0.02) = 0.132% HA THR 96 - HA1 GLY 114 18.99 +/- 4.78 1.572% * 2.7772% (0.48 1.00 0.02 0.02) = 0.116% HD2 PRO 86 - HA1 GLY 114 9.93 +/- 2.92 4.875% * 0.7878% (0.14 1.00 0.02 0.02) = 0.102% HA VAL 125 - HA1 GLY 114 17.53 +/- 5.70 5.098% * 0.4962% (0.09 1.00 0.02 0.02) = 0.067% T HA LYS+ 44 - HA1 GLY 114 22.13 +/- 5.54 0.027% * 23.5657% (0.41 10.00 0.02 0.02) = 0.017% HA VAL 122 - HA1 GLY 114 15.18 +/- 4.21 0.442% * 0.7065% (0.12 1.00 0.02 0.02) = 0.008% HA LEU 74 - HA1 GLY 114 15.06 +/- 2.86 0.219% * 1.2702% (0.22 1.00 0.02 0.02) = 0.007% HB2 SER 77 - HA1 GLY 114 19.22 +/- 4.13 0.056% * 2.8270% (0.49 1.00 0.02 0.02) = 0.004% HB3 SER 77 - HA1 GLY 114 18.84 +/- 3.79 0.059% * 1.3504% (0.23 1.00 0.02 0.02) = 0.002% HA ILE 48 - HA1 GLY 114 23.00 +/- 6.88 0.070% * 0.7896% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.18 A violated in 13 structures by 1.43 A, kept. Not enough quality. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0286, support = 0.02, residual support = 0.02: HG3 MET 97 - HA2 GLY 114 17.96 +/- 4.36 36.907% * 21.1508% (0.03 0.02 0.02) = 37.067% kept HB2 PHE 21 - HA2 GLY 114 16.72 +/- 5.33 38.760% * 16.9362% (0.02 0.02 0.02) = 31.171% kept HA1 GLY 58 - HA2 GLY 114 23.27 +/- 8.11 9.157% * 44.9768% (0.05 0.02 0.02) = 19.556% kept HE3 LYS+ 60 - HA2 GLY 114 23.57 +/- 9.11 15.177% * 16.9362% (0.02 0.02 0.02) = 12.206% kept Distance limit 5.50 A violated in 20 structures by 7.98 A, eliminated. Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 1 chemical-shift based assignment, quality = 0.0576, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA2 GLY 114 12.35 +/- 3.47 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.85 A, eliminated. Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 14 chemical-shift based assignments, quality = 0.405, support = 2.04, residual support = 32.5: O T HB2 ARG+ 84 - HD3 ARG+ 84 2.93 +/- 0.64 67.131% * 68.4013% (0.45 10.0 10.00 2.08 36.59) = 82.576% kept O HB3 ARG+ 53 - HD2 ARG+ 53 3.42 +/- 0.39 32.187% * 30.0984% (0.21 10.0 1.00 1.88 12.93) = 17.422% kept T HB3 GLU- 18 - HD3 ARG+ 84 11.59 +/- 2.77 0.288% * 0.4425% (0.29 1.0 10.00 0.02 0.02) = 0.002% HB3 PRO 116 - HD3 ARG+ 84 9.52 +/- 2.49 0.177% * 0.0171% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 16.64 +/- 3.89 0.116% * 0.0152% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HD2 ARG+ 53 9.52 +/- 1.14 0.078% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 84 14.10 +/- 3.08 0.011% * 0.0670% (0.44 1.0 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 84 - HD2 ARG+ 53 28.05 +/- 5.81 0.001% * 0.4955% (0.32 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 18 - HD2 ARG+ 53 23.99 +/- 4.21 0.001% * 0.3205% (0.21 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 17.96 +/- 4.01 0.007% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HD3 ARG+ 84 25.48 +/- 5.75 0.002% * 0.0152% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 ARG+ 84 28.79 +/- 5.52 0.000% * 0.0442% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HD2 ARG+ 53 24.57 +/- 4.42 0.000% * 0.0486% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 ARG+ 53 28.25 +/- 5.32 0.000% * 0.0124% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 30 chemical-shift based assignments, quality = 0.415, support = 0.442, residual support = 2.04: HG LEU 74 - HD3 ARG+ 84 10.78 +/- 2.69 7.239% * 50.4148% (0.35 0.82 4.69) = 42.249% kept QD1 LEU 17 - HD3 ARG+ 84 8.80 +/- 3.63 28.100% * 9.7389% (0.49 0.11 0.17) = 31.680% kept QG2 VAL 73 - HD3 ARG+ 84 9.31 +/- 2.34 8.688% * 22.2580% (0.49 0.26 0.02) = 22.386% kept QG2 VAL 62 - HD2 ARG+ 53 9.71 +/- 4.46 18.669% * 0.4705% (0.13 0.02 0.02) = 1.017% kept QG2 VAL 87 - HD3 ARG+ 84 8.69 +/- 1.97 12.063% * 0.5940% (0.17 0.02 0.02) = 0.829% kept QG1 VAL 105 - HD3 ARG+ 84 12.06 +/- 3.19 3.754% * 1.6693% (0.47 0.02 0.02) = 0.725% kept QG2 VAL 99 - HD2 ARG+ 53 15.72 +/- 5.60 2.525% * 0.8254% (0.23 0.02 0.02) = 0.241% QG2 VAL 99 - HD3 ARG+ 84 13.90 +/- 2.98 0.758% * 1.7765% (0.50 0.02 0.02) = 0.156% QG1 VAL 47 - HD2 ARG+ 53 9.66 +/- 2.57 5.081% * 0.1991% (0.06 0.02 0.02) = 0.117% HG3 LYS+ 63 - HD2 ARG+ 53 13.18 +/- 4.94 3.023% * 0.3050% (0.09 0.02 0.02) = 0.107% QG2 ILE 29 - HD2 ARG+ 53 10.79 +/- 2.87 2.250% * 0.4009% (0.11 0.02 0.02) = 0.104% QG2 VAL 105 - HD3 ARG+ 84 11.28 +/- 3.09 2.108% * 0.3808% (0.11 0.02 0.02) = 0.093% HG12 ILE 29 - HD2 ARG+ 53 12.86 +/- 3.67 1.250% * 0.5063% (0.14 0.02 0.02) = 0.073% QD1 LEU 67 - HD2 ARG+ 53 15.82 +/- 4.15 2.454% * 0.2486% (0.07 0.02 0.02) = 0.071% QG2 ILE 29 - HD3 ARG+ 84 16.21 +/- 3.29 0.522% * 0.8628% (0.24 0.02 0.02) = 0.052% QG1 VAL 47 - HD3 ARG+ 84 18.58 +/- 4.38 0.650% * 0.4284% (0.12 0.02 0.02) = 0.032% HG12 ILE 68 - HD3 ARG+ 84 18.66 +/- 4.32 0.142% * 0.8628% (0.24 0.02 0.02) = 0.014% HG13 ILE 68 - HD3 ARG+ 84 18.61 +/- 4.20 0.163% * 0.6564% (0.18 0.02 0.02) = 0.012% HG12 ILE 29 - HD3 ARG+ 84 19.97 +/- 3.72 0.088% * 1.0895% (0.31 0.02 0.02) = 0.011% QD1 LEU 67 - HD3 ARG+ 84 17.46 +/- 3.31 0.107% * 0.5351% (0.15 0.02 0.02) = 0.007% QD1 LEU 17 - HD2 ARG+ 53 20.98 +/- 4.26 0.056% * 0.8019% (0.23 0.02 0.02) = 0.005% QG2 VAL 73 - HD2 ARG+ 53 20.97 +/- 3.68 0.033% * 0.8019% (0.23 0.02 0.02) = 0.003% QG2 VAL 62 - HD3 ARG+ 84 21.97 +/- 3.07 0.026% * 1.0125% (0.29 0.02 0.02) = 0.003% QG1 VAL 105 - HD2 ARG+ 53 21.84 +/- 5.27 0.031% * 0.7757% (0.22 0.02 0.02) = 0.003% HG12 ILE 68 - HD2 ARG+ 53 18.77 +/- 3.94 0.056% * 0.4009% (0.11 0.02 0.02) = 0.003% HG LEU 74 - HD2 ARG+ 53 21.92 +/- 4.23 0.035% * 0.5694% (0.16 0.02 0.02) = 0.002% HG13 ILE 68 - HD2 ARG+ 53 18.87 +/- 3.79 0.048% * 0.3050% (0.09 0.02 0.02) = 0.002% QG2 VAL 87 - HD2 ARG+ 53 23.47 +/- 4.34 0.040% * 0.2760% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 63 - HD3 ARG+ 84 27.59 +/- 4.91 0.011% * 0.6564% (0.18 0.02 0.02) = 0.001% QG2 VAL 105 - HD2 ARG+ 53 21.50 +/- 4.75 0.033% * 0.1770% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 1 diagonal assignment: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 13 chemical-shift based assignments, quality = 0.637, support = 1.46, residual support = 12.9: O HB3 ARG+ 53 - HD3 ARG+ 53 3.25 +/- 0.82 99.226% * 98.6726% (0.64 10.0 1.46 12.93) = 99.999% kept HB3 LYS+ 63 - HD3 ARG+ 53 13.10 +/- 4.61 0.664% * 0.1557% (0.73 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD3 ARG+ 53 15.19 +/- 2.97 0.053% * 0.0955% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 24.40 +/- 4.73 0.015% * 0.1350% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD3 ARG+ 53 25.45 +/- 7.43 0.015% * 0.1289% (0.61 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 53 18.24 +/- 4.14 0.009% * 0.1671% (0.79 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 53 27.91 +/- 8.19 0.004% * 0.1225% (0.58 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 ARG+ 53 28.53 +/- 5.52 0.002% * 0.1683% (0.79 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 ARG+ 53 30.63 +/- 6.37 0.002% * 0.1289% (0.61 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 ARG+ 53 31.02 +/- 6.15 0.002% * 0.1158% (0.55 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 53 24.99 +/- 4.60 0.003% * 0.0334% (0.16 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 28.42 +/- 5.92 0.002% * 0.0469% (0.22 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD3 ARG+ 53 28.22 +/- 7.81 0.002% * 0.0295% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 6 chemical-shift based assignments, quality = 0.216, support = 0.02, residual support = 0.0288: HG3 LYS+ 44 - HA1 GLY 58 11.77 +/- 4.09 38.685% * 23.9219% (0.23 0.02 0.02) = 45.329% kept HG3 LYS+ 66 - HA1 GLY 58 12.42 +/- 2.99 18.792% * 28.5761% (0.28 0.02 0.02) = 26.303% kept QD1 ILE 68 - HA1 GLY 58 12.67 +/- 2.47 14.825% * 17.3323% (0.17 0.02 0.02) = 12.586% kept HG12 ILE 100 - HA1 GLY 58 15.05 +/- 5.10 15.258% * 13.5435% (0.13 0.02 0.11) = 10.122% kept QG2 VAL 40 - HA1 GLY 58 14.01 +/- 3.60 9.490% * 10.1679% (0.10 0.02 0.02) = 4.726% kept HG LEU 74 - HA1 GLY 58 17.84 +/- 3.92 2.950% * 6.4583% (0.06 0.02 0.02) = 0.933% kept Distance limit 5.50 A violated in 18 structures by 2.84 A, eliminated. Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 6 chemical-shift based assignments, quality = 0.185, support = 0.02, residual support = 0.0262: HG3 LYS+ 44 - HA1 GLY 58 11.77 +/- 4.09 38.685% * 18.0655% (0.15 0.02 0.02) = 36.948% kept HG3 LYS+ 66 - HA1 GLY 58 12.42 +/- 2.99 18.792% * 30.7945% (0.26 0.02 0.02) = 30.594% kept QD1 ILE 68 - HA1 GLY 58 12.67 +/- 2.47 14.825% * 21.9186% (0.19 0.02 0.02) = 17.180% kept QG2 VAL 40 - HA1 GLY 58 14.01 +/- 3.60 9.490% * 14.3059% (0.12 0.02 0.02) = 7.177% kept HG12 ILE 100 - HA1 GLY 58 15.05 +/- 5.10 15.258% * 8.8719% (0.08 0.02 0.11) = 7.157% kept HG LEU 74 - HA1 GLY 58 17.84 +/- 3.92 2.950% * 6.0435% (0.05 0.02 0.02) = 0.943% kept Distance limit 5.50 A violated in 18 structures by 2.84 A, eliminated. Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 2.66, residual support = 9.38: O HN GLY 30 - HA1 GLY 30 2.73 +/- 0.22 99.998% * 99.8927% (0.44 10.0 2.66 9.38) = 100.000% kept HN THR 79 - HA1 GLY 30 18.11 +/- 3.29 0.002% * 0.1073% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 16 chemical-shift based assignments, quality = 0.219, support = 2.97, residual support = 16.7: O HN GLY 58 - HA1 GLY 58 2.44 +/- 0.24 66.555% * 57.9755% (0.22 10.0 3.52 16.66) = 74.053% kept O HN GLY 58 - HA2 GLY 58 2.77 +/- 0.19 32.996% * 40.9740% (0.22 10.0 1.42 16.66) = 25.947% kept HN SER 49 - HA1 GLY 58 9.52 +/- 2.54 0.260% * 0.0406% (0.15 1.0 0.02 0.02) = 0.000% HN SER 49 - HA2 GLY 58 9.81 +/- 2.66 0.171% * 0.0404% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA2 GLY 58 13.31 +/- 2.55 0.008% * 0.0719% (0.27 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA1 GLY 58 13.10 +/- 2.48 0.006% * 0.0722% (0.27 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA2 GLY 58 24.71 +/- 7.43 0.001% * 0.1175% (0.44 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 24.23 +/- 7.13 0.001% * 0.1181% (0.45 1.0 0.02 0.02) = 0.000% HN THR 106 - HA1 GLY 58 23.19 +/- 6.41 0.001% * 0.1191% (0.45 1.0 0.02 0.02) = 0.000% HN THR 106 - HA2 GLY 58 23.76 +/- 6.68 0.001% * 0.1186% (0.45 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 21.46 +/- 4.28 0.001% * 0.0368% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 22.01 +/- 4.40 0.000% * 0.0366% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 26.59 +/- 5.88 0.000% * 0.0719% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 26.11 +/- 5.57 0.000% * 0.0722% (0.27 1.0 0.02 0.02) = 0.000% HN MET 118 - HA1 GLY 58 27.05 +/- 6.20 0.000% * 0.0674% (0.25 1.0 0.02 0.02) = 0.000% HN MET 118 - HA2 GLY 58 27.61 +/- 6.46 0.000% * 0.0671% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 8 chemical-shift based assignments, quality = 0.101, support = 3.52, residual support = 16.7: O HN GLY 58 - HA1 GLY 58 2.44 +/- 0.24 99.516% * 99.1875% (0.10 10.0 3.52 16.66) = 100.000% kept HN SER 49 - HA1 GLY 58 9.52 +/- 2.54 0.470% * 0.0720% (0.07 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA1 GLY 58 13.10 +/- 2.48 0.010% * 0.1203% (0.12 1.0 0.02 0.02) = 0.000% HN THR 106 - HA1 GLY 58 23.19 +/- 6.41 0.001% * 0.1736% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 24.23 +/- 7.13 0.001% * 0.1691% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 21.46 +/- 4.28 0.001% * 0.0437% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 26.11 +/- 5.57 0.000% * 0.1203% (0.12 1.0 0.02 0.02) = 0.000% HN MET 118 - HA1 GLY 58 27.05 +/- 6.20 0.000% * 0.1133% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.541, support = 3.94, residual support = 51.4: O QD PHE 34 - HB2 PHE 34 2.43 +/- 0.14 89.305% * 99.1344% (0.54 10.0 3.94 51.42) = 99.990% kept HZ2 TRP 51 - HA1 GLY 58 6.51 +/- 2.88 7.595% * 0.0572% (0.31 1.0 0.02 2.42) = 0.005% QE PHE 34 - HB2 PHE 34 4.47 +/- 0.04 2.435% * 0.1365% (0.74 1.0 0.02 51.42) = 0.004% HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 0.493% * 0.1365% (0.74 1.0 0.02 51.42) = 0.001% HN VAL 47 - HA1 GLY 58 10.61 +/- 3.04 0.156% * 0.0370% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB2 PHE 34 13.90 +/- 3.01 0.008% * 0.0883% (0.48 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 17.30 +/- 3.84 0.003% * 0.0828% (0.45 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.54 +/- 2.52 0.002% * 0.0572% (0.31 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 17.36 +/- 2.86 0.001% * 0.0572% (0.31 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 20.87 +/- 3.48 0.000% * 0.1365% (0.74 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 16.35 +/- 2.58 0.001% * 0.0415% (0.23 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.69 +/- 5.13 0.000% * 0.0347% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 2 chemical-shift based assignments, quality = 0.287, support = 1.97, residual support = 2.09: HA ILE 68 - HA1 GLY 30 9.03 +/- 3.91 75.751% * 99.6798% (0.29 1.97 2.09) = 99.897% kept HA PHE 34 - HA1 GLY 30 12.15 +/- 1.01 24.249% * 0.3202% (0.09 0.02 0.02) = 0.103% Distance limit 5.50 A violated in 14 structures by 3.68 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.255, support = 1.72, residual support = 9.34: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 99.644% * 33.3453% (0.25 10.0 1.71 9.38) = 99.307% kept O HA PRO 31 - HA1 GLY 30 4.52 +/- 0.17 0.349% * 66.5432% (0.43 10.0 3.31 3.78) = 0.693% kept HA VAL 40 - HA1 GLY 30 11.45 +/- 2.91 0.006% * 0.0390% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HA1 GLY 30 12.01 +/- 1.53 0.001% * 0.0267% (0.17 1.0 0.02 0.02) = 0.000% HA MET 118 - HA1 GLY 30 21.25 +/- 2.80 0.000% * 0.0458% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.10) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.17) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.36) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.21) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.07) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 8 chemical-shift based assignments, quality = 0.104, support = 0.936, residual support = 0.734: HB3 PRO 59 - HA1 GLY 58 5.57 +/- 0.40 49.595% * 69.3138% (0.11 1.06 0.74) = 78.053% kept HB2 PRO 59 - HA1 GLY 58 5.71 +/- 0.45 43.471% * 22.0054% (0.07 0.51 0.74) = 21.720% kept HG3 PRO 112 - HA1 GLY 58 22.57 +/- 7.60 4.528% * 1.3095% (0.11 0.02 0.02) = 0.135% HB2 LYS+ 66 - HA1 GLY 58 11.33 +/- 2.47 2.298% * 1.6795% (0.14 0.02 0.02) = 0.088% HB2 PRO 104 - HA1 GLY 58 21.36 +/- 4.90 0.043% * 2.3078% (0.20 0.02 0.02) = 0.002% HB3 LYS+ 72 - HA1 GLY 58 21.69 +/- 3.68 0.037% * 2.2924% (0.20 0.02 0.02) = 0.002% HB3 ARG+ 84 - HA1 GLY 58 24.33 +/- 5.19 0.019% * 0.5767% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA1 GLY 58 28.17 +/- 7.84 0.010% * 0.5149% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 1470 (1.80, 2.79, 42.90 ppm): 28 chemical-shift based assignments, quality = 0.472, support = 0.629, residual support = 0.471: HB3 LYS+ 63 - HA2 GLY 58 8.99 +/- 3.79 25.488% * 33.7782% (0.46 1.00 0.67 0.49) = 63.156% kept HB3 LYS+ 63 - HA1 GLY 58 9.36 +/- 3.39 13.164% * 34.8794% (0.52 1.00 0.61 0.49) = 33.682% kept HB3 LYS+ 44 - HA1 GLY 58 11.72 +/- 3.65 7.088% * 1.1998% (0.55 1.00 0.02 0.02) = 0.624% kept HB3 ARG+ 53 - HA2 GLY 58 8.92 +/- 3.68 20.882% * 0.3720% (0.17 1.00 0.02 0.02) = 0.570% kept HG2 PRO 31 - HA2 GLY 58 14.83 +/- 4.20 7.231% * 0.8732% (0.40 1.00 0.02 0.02) = 0.463% HB3 LYS+ 44 - HA2 GLY 58 11.91 +/- 3.23 5.104% * 1.0524% (0.48 1.00 0.02 0.02) = 0.394% HB3 ARG+ 53 - HA1 GLY 58 8.76 +/- 3.13 12.503% * 0.4241% (0.19 1.00 0.02 0.02) = 0.389% HB3 LYS+ 113 - HA2 GLY 58 22.43 +/- 8.43 3.653% * 1.0881% (0.50 1.00 0.02 0.02) = 0.292% HG2 PRO 31 - HA1 GLY 58 14.34 +/- 3.98 2.863% * 0.9955% (0.46 1.00 0.02 0.02) = 0.209% HB3 LYS+ 113 - HA1 GLY 58 21.93 +/- 8.16 0.999% * 1.2405% (0.57 1.00 0.02 0.02) = 0.091% T HB3 GLU- 18 - HA1 GLY 58 20.33 +/- 3.61 0.168% * 4.2409% (0.19 10.00 0.02 0.02) = 0.052% T HB VAL 73 - HA1 GLY 58 20.98 +/- 3.99 0.131% * 2.4604% (0.11 10.00 0.02 0.02) = 0.024% T HD3 LYS+ 72 - HA1 GLY 58 22.69 +/- 3.99 0.051% * 5.5740% (0.25 10.00 0.02 0.02) = 0.021% HB2 GLU- 109 - HA1 GLY 58 25.58 +/- 8.03 0.101% * 0.7039% (0.32 1.00 0.02 0.02) = 0.005% HB3 LYS+ 108 - HA1 GLY 58 26.05 +/- 7.89 0.052% * 1.2433% (0.57 1.00 0.02 0.02) = 0.005% HB3 LYS+ 108 - HA2 GLY 58 26.60 +/- 8.27 0.054% * 1.0905% (0.50 1.00 0.02 0.02) = 0.004% HB2 GLU- 109 - HA2 GLY 58 26.07 +/- 8.35 0.078% * 0.6174% (0.28 1.00 0.02 0.02) = 0.004% HB3 GLU- 18 - HA2 GLY 58 20.88 +/- 3.76 0.104% * 0.3720% (0.17 1.00 0.02 0.02) = 0.003% HB3 PRO 116 - HA2 GLY 58 25.72 +/- 5.80 0.039% * 0.8334% (0.38 1.00 0.02 0.02) = 0.002% HB3 PRO 116 - HA1 GLY 58 25.17 +/- 5.48 0.030% * 0.9501% (0.43 1.00 0.02 0.02) = 0.002% HB VAL 73 - HA2 GLY 58 21.47 +/- 4.10 0.102% * 0.2158% (0.10 1.00 0.02 0.02) = 0.002% HB2 LYS+ 117 - HA1 GLY 58 27.51 +/- 5.91 0.016% * 1.2405% (0.57 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA2 GLY 58 23.09 +/- 4.01 0.039% * 0.4889% (0.22 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HA2 GLY 58 28.04 +/- 6.16 0.017% * 1.0881% (0.50 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA1 GLY 58 27.89 +/- 5.86 0.013% * 1.2405% (0.57 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA2 GLY 58 28.43 +/- 6.09 0.013% * 1.0881% (0.50 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA1 GLY 58 29.04 +/- 6.00 0.009% * 0.3457% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA2 GLY 58 29.53 +/- 6.23 0.008% * 0.3032% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.82 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 3.2, residual support = 18.1: HN ALA 91 - HB3 LEU 90 4.25 +/- 0.31 71.803% * 77.1246% (0.93 3.24 15.86) = 92.622% kept HN ASN 89 - HB3 LEU 90 5.52 +/- 0.78 20.036% * 21.9681% (0.32 2.70 46.50) = 7.362% kept HN GLY 114 - HB3 LEU 90 12.16 +/- 3.91 7.157% * 0.1061% (0.21 0.02 0.02) = 0.013% HN ASN 76 - HB3 LEU 90 13.20 +/- 2.95 0.628% * 0.1471% (0.29 0.02 0.02) = 0.002% HN VAL 99 - HB3 LEU 90 14.39 +/- 3.65 0.284% * 0.3082% (0.60 0.02 0.02) = 0.001% HN ASP- 28 - HB3 LEU 90 17.66 +/- 4.50 0.092% * 0.3460% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 14 chemical-shift based assignments, quality = 0.874, support = 3.12, residual support = 15.4: O HA LEU 90 - HB3 LEU 90 2.71 +/- 0.30 87.286% * 81.6018% (0.88 10.0 3.14 15.49) = 99.539% kept HA ASN 89 - HB3 LEU 90 5.52 +/- 0.58 1.819% * 17.9027% (0.76 1.0 5.05 46.50) = 0.455% HA SER 85 - HB3 LEU 90 7.80 +/- 2.67 8.206% * 0.0398% (0.43 1.0 0.02 0.02) = 0.005% HA ALA 91 - HB3 LEU 90 5.53 +/- 0.56 1.861% * 0.0430% (0.46 1.0 0.02 15.86) = 0.001% HA PRO 104 - HB3 LEU 90 8.83 +/- 2.17 0.533% * 0.0625% (0.67 1.0 0.02 0.34) = 0.000% HA THR 106 - HB3 LEU 90 12.42 +/- 2.85 0.057% * 0.0774% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 LEU 90 9.86 +/- 1.78 0.071% * 0.0614% (0.66 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LEU 90 10.25 +/- 2.58 0.094% * 0.0307% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 12.03 +/- 2.44 0.041% * 0.0126% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 112 - HB3 LEU 90 14.01 +/- 3.47 0.023% * 0.0182% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 90 15.57 +/- 2.97 0.006% * 0.0367% (0.39 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 22.30 +/- 4.52 0.002% * 0.0398% (0.43 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 22.27 +/- 4.11 0.001% * 0.0336% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 26.38 +/- 4.58 0.000% * 0.0398% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 4 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 81 - HE3 LYS+ 81 (0.93) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.81) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 2 diagonal assignments: HE3 LYS+ 113 - HE3 LYS+ 113 (0.68) kept HE2 LYS+ 117 - HE2 LYS+ 117 (0.56) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 8 chemical-shift based assignments, quality = 0.207, support = 0.02, residual support = 1.91: HB2 HIS+ 98 - HB ILE 19 10.13 +/- 3.83 26.117% * 13.0191% (0.22 0.02 0.96) = 54.586% kept HG3 MET 97 - HB ILE 19 8.52 +/- 3.56 52.175% * 2.0133% (0.03 0.02 8.17) = 16.863% kept HB2 HIS+ 98 - HB3 LEU 90 15.69 +/- 3.95 1.693% * 35.6882% (0.59 0.02 0.02) = 9.699% kept HG3 MET 97 - HB3 LEU 90 14.50 +/- 4.71 8.428% * 5.5188% (0.09 0.02 0.02) = 7.467% kept HA1 GLY 58 - HB ILE 19 16.52 +/- 2.95 3.882% * 9.1147% (0.15 0.02 0.02) = 5.680% kept HE3 LYS+ 60 - HB ILE 19 15.89 +/- 4.73 6.532% * 2.5822% (0.04 0.02 0.02) = 2.708% kept HA1 GLY 58 - HB3 LEU 90 22.59 +/- 4.52 0.579% * 24.9853% (0.41 0.02 0.02) = 2.321% kept HE3 LYS+ 60 - HB3 LEU 90 22.14 +/- 5.60 0.595% * 7.0784% (0.12 0.02 0.02) = 0.676% kept Distance limit 4.74 A violated in 15 structures by 2.09 A, eliminated. Peak unassigned. Peak 1496 (2.44, 2.43, 42.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 52 chemical-shift based assignments, quality = 0.75, support = 1.23, residual support = 40.9: O T HD3 LYS+ 72 - HE3 LYS+ 72 2.68 +/- 0.25 52.267% * 60.4652% (0.72 10.0 10.00 1.31 42.68) = 73.946% kept O HD3 LYS+ 117 - HE3 LYS+ 117 2.91 +/- 0.14 31.293% * 35.5716% (0.84 10.0 1.00 1.00 36.04) = 26.045% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.17 +/- 0.67 7.698% * 0.0201% (0.24 1.0 1.00 0.02 32.14) = 0.004% HB2 GLU- 109 - HE3 LYS+ 108 7.24 +/- 1.62 1.247% * 0.0672% (0.80 1.0 1.00 0.02 5.79) = 0.002% HB2 LYS+ 117 - HE3 LYS+ 117 4.30 +/- 0.52 4.576% * 0.0159% (0.19 1.0 1.00 0.02 36.04) = 0.002% HB3 LYS+ 117 - HE3 LYS+ 117 4.49 +/- 0.30 2.387% * 0.0198% (0.24 1.0 1.00 0.02 36.04) = 0.001% HD3 LYS+ 117 - HE3 LYS+ 81 17.75 +/- 5.72 0.085% * 0.0779% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HE3 LYS+ 72 8.81 +/- 1.39 0.083% * 0.0649% (0.77 1.0 1.00 0.02 19.89) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 15.34 +/- 4.33 0.037% * 0.0596% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 117 12.78 +/- 3.84 0.049% * 0.0404% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 81 21.65 +/- 7.64 0.087% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 81 17.78 +/- 3.43 0.002% * 0.7204% (0.85 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 81 20.16 +/- 6.63 0.014% * 0.0652% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 108 12.84 +/- 2.50 0.013% * 0.0455% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 81 28.99 +/- 8.64 0.010% * 0.0442% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 108 18.04 +/- 4.56 0.020% * 0.0224% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 81 16.45 +/- 5.37 0.024% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 81 29.02 +/- 8.90 0.007% * 0.0596% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 81 17.33 +/- 5.80 0.007% * 0.0442% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 72 16.93 +/- 4.83 0.011% * 0.0269% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 108 17.73 +/- 4.50 0.017% * 0.0179% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 108 18.88 +/- 5.23 0.004% * 0.0802% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 81 17.10 +/- 5.19 0.012% * 0.0217% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 81 16.72 +/- 5.33 0.013% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HE3 LYS+ 81 16.37 +/- 3.64 0.003% * 0.0774% (0.92 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 117 23.46 +/- 4.02 0.000% * 0.6582% (0.78 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 24.06 +/- 5.19 0.002% * 0.0547% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 117 13.02 +/- 2.16 0.008% * 0.0159% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 108 25.57 +/- 4.57 0.000% * 0.7424% (0.88 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 17.12 +/- 4.87 0.006% * 0.0178% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 72 17.39 +/- 4.33 0.004% * 0.0246% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 108 27.61 +/- 9.13 0.001% * 0.0455% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HE3 LYS+ 117 20.41 +/- 4.31 0.001% * 0.0707% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 28.02 +/- 9.01 0.001% * 0.0615% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 72 20.38 +/- 4.94 0.001% * 0.0371% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 108 15.82 +/- 2.64 0.002% * 0.0179% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 22.15 +/- 5.44 0.001% * 0.0501% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HE3 LYS+ 108 21.27 +/- 4.63 0.000% * 0.0797% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 25.28 +/- 5.64 0.002% * 0.0163% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 72 22.17 +/- 5.43 0.001% * 0.0371% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 72 18.48 +/- 3.85 0.001% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 72 23.78 +/- 4.55 0.000% * 0.0654% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 117 30.06 +/- 8.27 0.000% * 0.0545% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 117 29.86 +/- 7.95 0.000% * 0.0404% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 72 23.00 +/- 4.72 0.000% * 0.0182% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 72 22.65 +/- 4.54 0.000% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 81 27.01 +/- 5.68 0.000% * 0.0321% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 81 27.23 +/- 4.73 0.000% * 0.0293% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 29.14 +/- 5.82 0.000% * 0.0293% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 28.38 +/- 4.79 0.000% * 0.0331% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 28.31 +/- 4.34 0.000% * 0.0302% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 28.71 +/- 4.62 0.000% * 0.0268% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 14 chemical-shift based assignments, quality = 0.657, support = 0.0197, residual support = 0.0197: HB3 LYS+ 63 - HE3 LYS+ 60 10.71 +/- 1.91 30.812% * 8.5284% (0.65 0.02 0.02) = 34.790% kept HB3 LYS+ 44 - HE3 LYS+ 60 12.04 +/- 3.56 24.402% * 10.6507% (0.81 0.02 0.02) = 34.409% kept HB3 LYS+ 113 - HE3 LYS+ 60 22.41 +/- 9.33 7.481% * 10.0751% (0.77 0.02 0.02) = 9.979% kept HG2 PRO 31 - HE3 LYS+ 60 14.51 +/- 4.93 9.946% * 6.8900% (0.52 0.02 0.02) = 9.073% kept HB3 ARG+ 53 - HE3 LYS+ 60 14.14 +/- 4.84 18.140% * 2.3712% (0.18 0.02 0.02) = 5.695% kept HD3 LYS+ 72 - HE3 LYS+ 60 20.45 +/- 4.90 2.201% * 6.4600% (0.49 0.02 0.02) = 1.883% kept HB VAL 73 - HE3 LYS+ 60 19.27 +/- 4.69 2.386% * 3.2873% (0.25 0.02 0.02) = 1.038% kept HB3 PRO 116 - HE3 LYS+ 60 25.20 +/- 7.69 1.102% * 6.4600% (0.49 0.02 0.02) = 0.943% kept HB3 GLU- 18 - HE3 LYS+ 60 19.61 +/- 5.17 2.287% * 2.3712% (0.18 0.02 0.02) = 0.718% kept HB3 LYS+ 117 - HE3 LYS+ 60 28.27 +/- 7.79 0.279% * 10.4398% (0.80 0.02 0.02) = 0.386% HB2 LYS+ 117 - HE3 LYS+ 60 27.91 +/- 7.63 0.273% * 10.0751% (0.77 0.02 0.02) = 0.364% HB3 LYS+ 108 - HE3 LYS+ 60 27.62 +/- 6.89 0.265% * 10.2786% (0.78 0.02 0.02) = 0.360% HB2 GLU- 109 - HE3 LYS+ 60 26.94 +/- 7.40 0.261% * 7.7340% (0.59 0.02 0.02) = 0.267% HD3 LYS+ 117 - HE3 LYS+ 60 29.46 +/- 7.94 0.165% * 4.3786% (0.33 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 16 structures by 2.28 A, eliminated. Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.31, support = 1.02, residual support = 23.8: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.56 +/- 0.28 75.360% * 57.8396% (0.30 10.0 10.00 1.00 23.82) = 81.408% kept O HG3 LYS+ 60 - HE3 LYS+ 60 3.31 +/- 0.54 24.527% * 40.5872% (0.37 10.0 1.00 1.11 23.82) = 18.592% kept T HB ILE 19 - HE3 LYS+ 60 15.89 +/- 4.73 0.005% * 0.6925% (0.35 1.0 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 32 - HE3 LYS+ 60 15.89 +/- 3.89 0.005% * 0.4275% (0.22 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 60 12.37 +/- 3.70 0.091% * 0.0147% (0.08 1.0 1.00 0.02 0.10) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 60 15.72 +/- 3.92 0.008% * 0.0880% (0.45 1.0 1.00 0.02 0.02) = 0.000% T HB3 LEU 90 - HE3 LYS+ 60 22.14 +/- 5.60 0.001% * 0.2123% (0.11 1.0 10.00 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 21.04 +/- 5.48 0.001% * 0.0655% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 60 23.70 +/- 7.01 0.001% * 0.0212% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 60 20.77 +/- 5.40 0.001% * 0.0325% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 23.82 +/- 7.34 0.001% * 0.0189% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 1 diagonal assignment: HB3 LEU 90 - HB3 LEU 90 (0.90) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 28 chemical-shift based assignments, quality = 0.469, support = 1.34, residual support = 36.2: O HD3 LYS+ 108 - HE3 LYS+ 108 2.84 +/- 0.22 50.382% * 45.8516% (0.59 10.0 1.00 1.00 32.14) = 61.365% kept O T HG3 LYS+ 72 - HE3 LYS+ 72 3.21 +/- 0.70 31.842% * 43.1683% (0.28 10.0 10.00 1.83 42.68) = 36.514% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.24 +/- 0.82 9.932% * 7.9676% (0.36 1.0 1.00 2.85 42.68) = 2.102% kept QB ALA 70 - HE3 LYS+ 72 6.76 +/- 1.86 5.967% * 0.1088% (0.70 1.0 1.00 0.02 2.00) = 0.017% HB3 LEU 67 - HE3 LYS+ 72 12.97 +/- 5.03 1.711% * 0.0473% (0.30 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HE3 LYS+ 72 10.65 +/- 2.13 0.119% * 0.0266% (0.17 1.0 1.00 0.02 3.32) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 81 17.93 +/- 3.47 0.003% * 0.5237% (0.34 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 81 21.88 +/- 7.82 0.012% * 0.0846% (0.54 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 117 18.28 +/- 4.64 0.004% * 0.0845% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 81 18.62 +/- 3.57 0.002% * 0.1320% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 81 17.78 +/- 3.20 0.004% * 0.0679% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 72 14.76 +/- 4.06 0.012% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 117 23.61 +/- 4.81 0.000% * 0.5229% (0.34 1.0 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 108 25.46 +/- 4.92 0.000% * 0.5674% (0.36 1.0 10.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 81 15.67 +/- 2.90 0.004% * 0.0323% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 25.57 +/- 5.49 0.002% * 0.0698% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 117 21.83 +/- 4.28 0.000% * 0.1318% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 108 22.82 +/- 3.83 0.000% * 0.1430% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 108 20.35 +/- 3.57 0.001% * 0.0350% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 117 19.49 +/- 3.45 0.001% * 0.0323% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 117 23.49 +/- 4.54 0.000% * 0.0678% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 25.06 +/- 4.29 0.000% * 0.0736% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 81 24.93 +/- 3.93 0.000% * 0.0574% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 28.15 +/- 4.17 0.000% * 0.0622% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 81 25.19 +/- 4.18 0.000% * 0.0215% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 27.80 +/- 3.52 0.000% * 0.0573% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 117 27.76 +/- 4.58 0.000% * 0.0215% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 27.73 +/- 3.90 0.000% * 0.0233% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 0.906, residual support = 0.632: HG3 LYS+ 20 - HE3 LYS+ 60 13.35 +/- 6.00 22.324% * 27.6095% (0.34 1.05 0.79) = 46.023% kept HG3 ARG+ 22 - HE3 LYS+ 60 13.67 +/- 5.31 20.758% * 12.2193% (0.45 0.35 0.12) = 18.940% kept HB3 LYS+ 20 - HE3 LYS+ 60 13.96 +/- 5.38 8.281% * 29.4185% (0.34 1.12 0.79) = 18.190% kept HB2 LYS+ 20 - HE3 LYS+ 60 13.89 +/- 5.72 10.389% * 16.6482% (0.19 1.12 0.79) = 12.915% kept HG13 ILE 19 - HE3 LYS+ 60 16.61 +/- 5.15 3.347% * 11.8130% (0.44 0.34 0.02) = 2.952% kept QG2 THR 39 - HE3 LYS+ 60 13.38 +/- 4.75 29.167% * 0.3531% (0.23 0.02 0.02) = 0.769% kept QB ALA 91 - HE3 LYS+ 60 18.05 +/- 4.71 1.678% * 0.7238% (0.46 0.02 0.02) = 0.091% HG LEU 74 - HE3 LYS+ 60 16.61 +/- 6.17 2.923% * 0.3911% (0.25 0.02 0.02) = 0.085% HG2 LYS+ 78 - HE3 LYS+ 60 24.43 +/- 7.54 0.490% * 0.4983% (0.32 0.02 0.02) = 0.018% HB2 LEU 17 - HE3 LYS+ 60 20.80 +/- 5.66 0.643% * 0.3252% (0.21 0.02 0.02) = 0.016% Distance limit 5.04 A violated in 13 structures by 3.08 A, kept. Peak 1513 (8.97, 1.57, 42.16 ppm): 10 chemical-shift based assignments, quality = 0.743, support = 2.07, residual support = 5.93: HN LEU 17 - HB ILE 19 7.16 +/- 2.04 22.344% * 46.6189% (0.83 2.27 5.45) = 59.036% kept HN MET 97 - HB ILE 19 8.27 +/- 3.12 13.729% * 38.0067% (0.78 1.96 8.17) = 29.574% kept HN THR 96 - HB ILE 19 9.04 +/- 3.42 10.630% * 9.6363% (0.25 1.52 3.95) = 5.806% kept HN PHE 21 - HB ILE 19 6.41 +/- 0.84 16.969% * 5.0099% (0.18 1.10 0.50) = 4.818% kept HN ARG+ 22 - HB3 LEU 23 5.91 +/- 0.86 27.368% * 0.4820% (0.03 0.69 6.10) = 0.748% kept HN ARG+ 22 - HB ILE 19 9.27 +/- 1.06 1.691% * 0.1541% (0.31 0.02 0.02) = 0.015% HN PHE 21 - HB3 LEU 23 7.94 +/- 0.92 6.776% * 0.0083% (0.02 0.02 1.12) = 0.003% HN MET 97 - HB3 LEU 23 15.78 +/- 3.32 0.304% * 0.0352% (0.07 0.02 0.02) = 0.001% HN LEU 17 - HB3 LEU 23 16.33 +/- 2.33 0.085% * 0.0372% (0.07 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 23 17.50 +/- 2.90 0.103% * 0.0115% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 21 chemical-shift based assignments, quality = 0.583, support = 2.3, residual support = 24.3: QE PHE 34 - HB ILE 19 5.16 +/- 1.66 37.222% * 41.0972% (0.63 2.38 24.12) = 61.447% kept HZ PHE 34 - HB ILE 19 5.98 +/- 2.11 22.319% * 30.4541% (0.63 1.77 24.12) = 27.303% kept QD PHE 34 - HB ILE 19 6.53 +/- 1.65 9.556% * 25.0648% (0.27 3.41 24.12) = 9.621% kept HZ2 TRP 51 - HB3 LEU 23 6.79 +/- 1.22 17.355% * 2.2898% (0.06 1.49 33.26) = 1.596% kept HE22 GLN 102 - HB ILE 19 11.15 +/- 1.97 3.200% * 0.1470% (0.27 0.02 0.02) = 0.019% HN ARG+ 84 - HB3 LEU 90 11.21 +/- 3.06 4.736% * 0.0184% (0.03 0.02 0.02) = 0.004% HN VAL 47 - HB ILE 19 12.11 +/- 2.70 0.526% * 0.1198% (0.22 0.02 0.02) = 0.003% HN ARG+ 84 - HB ILE 19 13.11 +/- 2.19 0.383% * 0.1074% (0.20 0.02 0.02) = 0.002% QE PHE 34 - HB3 LEU 90 11.76 +/- 3.25 0.645% * 0.0592% (0.11 0.02 0.02) = 0.002% HZ PHE 34 - HB3 LEU 90 13.23 +/- 3.88 0.433% * 0.0592% (0.11 0.02 0.02) = 0.001% HE22 GLN 102 - HB3 LEU 90 11.12 +/- 2.64 0.779% * 0.0252% (0.05 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 23 10.20 +/- 2.50 1.692% * 0.0107% (0.02 0.02 0.02) = 0.001% HZ2 TRP 51 - HB ILE 19 16.82 +/- 2.42 0.039% * 0.3450% (0.63 0.02 0.02) = 0.001% QD PHE 34 - HB3 LEU 90 12.75 +/- 3.13 0.306% * 0.0252% (0.05 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 23 14.55 +/- 5.01 0.389% * 0.0131% (0.02 0.02 0.36) = 0.000% QE PHE 34 - HB3 LEU 23 13.55 +/- 1.98 0.155% * 0.0307% (0.06 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 23 14.73 +/- 2.21 0.106% * 0.0307% (0.06 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 23 14.91 +/- 2.13 0.084% * 0.0131% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 22.43 +/- 4.73 0.012% * 0.0592% (0.11 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 20.04 +/- 4.20 0.022% * 0.0206% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 23 20.46 +/- 4.13 0.039% * 0.0096% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 8 chemical-shift based assignments, quality = 0.111, support = 4.46, residual support = 35.8: HA ASN 89 - HB3 LEU 90 5.52 +/- 0.58 65.791% * 22.5802% (0.05 5.05 46.50) = 69.725% kept HA ASN 89 - HB ILE 19 8.50 +/- 1.39 8.608% * 53.8645% (0.14 4.13 12.38) = 21.761% kept HA MET 97 - HB ILE 19 9.02 +/- 3.06 8.299% * 21.3767% (0.55 0.43 8.17) = 8.326% kept HA GLU- 107 - HB3 LEU 90 15.33 +/- 3.78 3.723% * 0.3909% (0.21 0.02 0.02) = 0.068% HA MET 97 - HB3 LEU 90 15.20 +/- 3.90 3.938% * 0.3421% (0.19 0.02 0.02) = 0.063% HA LYS+ 113 - HB3 LEU 90 12.13 +/- 3.78 7.342% * 0.0781% (0.04 0.02 0.02) = 0.027% HA LYS+ 113 - HB ILE 19 13.21 +/- 4.07 2.182% * 0.2276% (0.12 0.02 0.02) = 0.023% HA GLU- 107 - HB ILE 19 18.24 +/- 2.84 0.119% * 1.1399% (0.62 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 18 chemical-shift based assignments, quality = 0.324, support = 1.0, residual support = 20.9: O HD3 LYS+ 55 - HE3 LYS+ 55 2.70 +/- 0.30 98.647% * 88.7961% (0.32 10.0 1.00 1.00 20.88) = 99.994% kept T HB3 MET 126 - HE3 LYS+ 113 17.90 +/- 6.75 0.118% * 3.0650% (0.56 1.0 10.00 0.02 0.02) = 0.004% HB3 ARG+ 22 - HE3 LYS+ 113 13.80 +/- 6.84 0.879% * 0.0676% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HE3 LYS+ 113 13.82 +/- 5.22 0.113% * 0.3065% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 126 - HE2 LYS+ 117 18.51 +/- 3.36 0.004% * 3.9151% (0.72 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE2 LYS+ 117 15.28 +/- 3.50 0.085% * 0.1957% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 113 13.71 +/- 4.63 0.044% * 0.1532% (0.28 1.0 1.00 0.02 3.03) = 0.000% HB3 MET 97 - HE3 LYS+ 113 16.30 +/- 4.24 0.030% * 0.0852% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 55 14.60 +/- 3.75 0.063% * 0.0392% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 55 26.14 +/- 7.91 0.001% * 1.7759% (0.32 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE3 LYS+ 113 23.65 +/- 8.84 0.005% * 0.3065% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HE3 LYS+ 55 19.16 +/- 4.69 0.009% * 0.1776% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HE2 LYS+ 117 22.71 +/- 2.62 0.000% * 0.3915% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE2 LYS+ 117 22.59 +/- 4.39 0.001% * 0.0864% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 20.80 +/- 3.57 0.001% * 0.0494% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE2 LYS+ 117 31.87 +/- 6.88 0.000% * 0.3915% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HE2 LYS+ 117 24.99 +/- 2.98 0.000% * 0.1089% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 28.56 +/- 5.61 0.000% * 0.0888% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 11 chemical-shift based assignments, quality = 0.499, support = 0.02, residual support = 0.02: QB ALA 42 - HE3 LYS+ 63 13.65 +/- 3.36 23.449% * 8.5930% (0.70 1.00 0.02 0.02) = 30.741% kept T HG LEU 74 - HE3 LYS+ 63 21.60 +/- 4.36 2.912% * 44.6430% (0.36 10.00 0.02 0.02) = 19.834% kept HD3 LYS+ 44 - HE3 LYS+ 63 13.55 +/- 5.16 36.371% * 3.5092% (0.28 1.00 0.02 0.02) = 19.472% kept HD3 LYS+ 20 - HE3 LYS+ 63 19.00 +/- 3.01 5.386% * 9.9284% (0.80 1.00 0.02 0.02) = 8.158% kept QG2 THR 39 - HE3 LYS+ 63 15.35 +/- 3.68 11.634% * 4.2294% (0.34 1.00 0.02 0.02) = 7.507% kept QG2 THR 38 - HE3 LYS+ 63 17.77 +/- 3.38 4.256% * 7.8622% (0.64 1.00 0.02 0.02) = 5.105% kept HB2 LYS+ 20 - HE3 LYS+ 63 19.69 +/- 2.88 4.194% * 5.0076% (0.41 1.00 0.02 0.02) = 3.204% kept HG2 LYS+ 78 - HE3 LYS+ 63 28.13 +/- 7.77 5.227% * 2.5653% (0.21 1.00 0.02 0.02) = 2.046% kept QB ALA 37 - HE3 LYS+ 63 20.40 +/- 3.64 1.695% * 7.8622% (0.64 1.00 0.02 0.02) = 2.034% kept HB3 LYS+ 20 - HE3 LYS+ 63 19.66 +/- 2.79 3.824% * 2.2904% (0.19 1.00 0.02 0.02) = 1.336% kept HG3 LYS+ 108 - HE3 LYS+ 63 31.07 +/- 6.78 1.054% * 3.5092% (0.28 1.00 0.02 0.02) = 0.564% kept Distance limit 5.50 A violated in 18 structures by 4.51 A, eliminated. Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 2 chemical-shift based assignments, quality = 0.248, support = 2.24, residual support = 10.1: HG LEU 74 - HE2 LYS+ 20 7.62 +/- 2.25 27.453% * 74.7783% (0.34 2.45 9.32) = 52.874% kept HG13 ILE 100 - HE2 LYS+ 20 5.39 +/- 2.24 72.547% * 25.2217% (0.14 2.02 11.07) = 47.126% kept Distance limit 5.50 A violated in 4 structures by 0.48 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 30 chemical-shift based assignments, quality = 0.248, support = 0.235, residual support = 0.107: QG2 VAL 62 - HE3 LYS+ 55 10.69 +/- 3.39 13.275% * 20.1855% (0.18 0.41 0.24) = 40.080% kept QG2 VAL 73 - HE3 LYS+ 113 11.43 +/- 4.10 15.316% * 12.6636% (0.28 0.17 0.02) = 29.011% kept QG2 ILE 29 - HE3 LYS+ 55 10.69 +/- 2.58 9.150% * 4.8385% (0.17 0.11 0.02) = 6.622% kept QD1 LEU 17 - HE3 LYS+ 113 11.55 +/- 4.45 12.799% * 2.5055% (0.47 0.02 0.02) = 4.796% kept HG3 LYS+ 63 - HE3 LYS+ 55 14.16 +/- 3.47 2.441% * 10.1159% (0.14 0.27 0.02) = 3.694% kept QG1 VAL 105 - HE3 LYS+ 113 11.92 +/- 3.01 7.971% * 2.5110% (0.47 0.02 0.02) = 2.994% kept HG12 ILE 29 - HE3 LYS+ 55 12.53 +/- 3.59 3.821% * 4.3700% (0.19 0.09 0.02) = 2.498% kept QG2 VAL 99 - HE3 LYS+ 113 12.04 +/- 4.09 8.086% * 1.6244% (0.30 0.02 0.02) = 1.965% kept QG2 ILE 29 - HE3 LYS+ 113 13.43 +/- 4.85 6.099% * 1.9190% (0.36 0.02 0.02) = 1.751% kept QG1 VAL 105 - HE2 LYS+ 117 13.67 +/- 3.21 3.430% * 3.1169% (0.58 0.02 0.02) = 1.599% kept QD1 LEU 17 - HE2 LYS+ 117 14.54 +/- 3.03 2.975% * 3.1100% (0.58 0.02 0.02) = 1.384% kept HG LEU 74 - HE3 LYS+ 113 13.14 +/- 4.06 5.075% * 1.6565% (0.31 0.02 0.02) = 1.257% kept QG2 VAL 73 - HE2 LYS+ 117 16.40 +/- 3.37 1.972% * 1.8905% (0.35 0.02 0.02) = 0.558% kept HG12 ILE 29 - HE3 LYS+ 113 16.76 +/- 5.42 1.359% * 2.1782% (0.40 0.02 0.02) = 0.443% QG2 VAL 62 - HE3 LYS+ 113 19.25 +/- 5.55 1.163% * 2.0974% (0.39 0.02 0.02) = 0.365% QG2 VAL 99 - HE3 LYS+ 55 15.89 +/- 3.97 2.022% * 0.7629% (0.14 0.02 0.02) = 0.231% HG12 ILE 68 - HE3 LYS+ 113 17.84 +/- 4.73 0.777% * 1.9190% (0.36 0.02 0.02) = 0.223% QG1 VAL 105 - HE3 LYS+ 55 21.48 +/- 6.71 0.623% * 1.1793% (0.22 0.02 0.02) = 0.110% HG LEU 74 - HE2 LYS+ 117 19.71 +/- 3.30 0.296% * 2.0562% (0.38 0.02 0.02) = 0.091% QG2 VAL 99 - HE2 LYS+ 117 19.40 +/- 1.91 0.218% * 2.0164% (0.37 0.02 0.02) = 0.066% QG2 ILE 29 - HE2 LYS+ 117 20.68 +/- 2.63 0.165% * 2.3820% (0.44 0.02 0.02) = 0.059% QG2 VAL 62 - HE2 LYS+ 117 26.24 +/- 4.71 0.106% * 2.6035% (0.48 0.02 0.02) = 0.041% HG12 ILE 68 - HE2 LYS+ 117 26.09 +/- 4.95 0.083% * 2.3820% (0.44 0.02 0.02) = 0.030% HG3 LYS+ 63 - HE3 LYS+ 113 24.94 +/- 5.40 0.116% * 1.6244% (0.30 0.02 0.02) = 0.028% HG12 ILE 68 - HE3 LYS+ 55 19.30 +/- 3.81 0.188% * 0.9012% (0.17 0.02 0.02) = 0.025% QD1 LEU 17 - HE3 LYS+ 55 21.11 +/- 3.30 0.126% * 1.1767% (0.22 0.02 0.02) = 0.022% HG12 ILE 29 - HE2 LYS+ 117 25.64 +/- 3.46 0.054% * 2.7037% (0.50 0.02 0.02) = 0.022% QG2 VAL 73 - HE3 LYS+ 55 21.10 +/- 3.93 0.176% * 0.7153% (0.13 0.02 0.02) = 0.019% HG LEU 74 - HE3 LYS+ 55 21.91 +/- 3.55 0.100% * 0.7780% (0.14 0.02 0.02) = 0.012% HG3 LYS+ 63 - HE2 LYS+ 117 33.22 +/- 5.50 0.018% * 2.0164% (0.37 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 8 structures by 0.96 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1668 (0.93, 2.77, 42.02 ppm): 36 chemical-shift based assignments, quality = 0.0658, support = 1.64, residual support = 4.73: HG LEU 74 - HE3 LYS+ 20 7.29 +/- 2.43 9.154% * 26.8805% (0.05 2.63 9.32) = 47.869% kept QG2 ILE 29 - HE3 LYS+ 20 7.00 +/- 2.09 9.980% * 8.4990% (0.05 0.79 0.96) = 16.501% kept HG12 ILE 29 - HE3 LYS+ 20 8.82 +/- 2.60 2.906% * 16.2619% (0.06 1.30 0.96) = 9.193% kept QG2 VAL 73 - HE3 LYS+ 20 8.62 +/- 2.29 6.954% * 5.8691% (0.05 0.55 0.02) = 7.940% kept HG12 ILE 68 - HE3 LYS+ 20 10.03 +/- 3.69 3.114% * 9.6610% (0.05 0.90 0.21) = 5.854% kept HG LEU 74 - HE3 LYS+ 32 11.40 +/- 3.87 1.118% * 13.6489% (0.21 0.33 0.02) = 2.968% kept HG13 ILE 68 - HE3 LYS+ 20 10.23 +/- 3.69 3.396% * 3.4737% (0.01 1.27 0.21) = 2.295% kept QG2 ILE 29 - HE3 LYS+ 32 8.01 +/- 2.72 9.285% * 0.8781% (0.22 0.02 0.02) = 1.586% kept QD1 LEU 17 - HE3 LYS+ 32 11.17 +/- 3.21 5.271% * 1.2755% (0.32 0.02 0.02) = 1.308% kept QG2 VAL 73 - HE3 LYS+ 32 10.66 +/- 3.81 6.074% * 0.8781% (0.22 0.02 0.02) = 1.038% kept HG12 ILE 68 - HE3 LYS+ 32 10.16 +/- 4.09 3.700% * 0.8781% (0.22 0.02 0.02) = 0.632% kept QD1 LEU 17 - HE3 LYS+ 111 15.55 +/- 4.38 3.962% * 0.6501% (0.16 0.02 0.02) = 0.501% kept QD1 LEU 17 - HE3 LYS+ 20 9.22 +/- 2.80 7.155% * 0.3124% (0.08 0.02 0.02) = 0.435% QG2 VAL 99 - HE3 LYS+ 20 7.35 +/- 1.99 9.522% * 0.2274% (0.06 0.02 4.29) = 0.421% QG1 VAL 105 - HE3 LYS+ 20 12.39 +/- 4.03 5.975% * 0.3103% (0.08 0.02 0.02) = 0.361% HG12 ILE 29 - HE3 LYS+ 32 9.84 +/- 2.40 1.251% * 1.0236% (0.26 0.02 0.02) = 0.249% QG2 VAL 99 - HE3 LYS+ 32 11.22 +/- 3.36 0.990% * 0.9283% (0.23 0.02 0.35) = 0.179% HG13 ILE 68 - HE3 LYS+ 32 9.83 +/- 3.83 3.309% * 0.2239% (0.06 0.02 0.02) = 0.144% QG2 VAL 99 - HE3 LYS+ 111 16.46 +/- 5.35 1.479% * 0.4731% (0.12 0.02 0.02) = 0.136% QG2 VAL 62 - HE3 LYS+ 20 12.85 +/- 3.62 2.808% * 0.2393% (0.06 0.02 0.02) = 0.131% QG1 VAL 105 - HE3 LYS+ 111 10.85 +/- 2.82 0.918% * 0.6458% (0.16 0.02 0.02) = 0.115% QG2 VAL 73 - HE3 LYS+ 111 15.90 +/- 4.98 0.649% * 0.4475% (0.11 0.02 0.02) = 0.057% QG1 VAL 105 - HE3 LYS+ 32 15.46 +/- 3.66 0.177% * 1.2670% (0.32 0.02 0.02) = 0.044% QG2 VAL 62 - HE3 LYS+ 32 14.42 +/- 3.37 0.116% * 0.9769% (0.25 0.02 0.02) = 0.022% QG2 VAL 87 - HE3 LYS+ 111 13.71 +/- 2.67 0.231% * 0.1005% (0.03 0.02 0.02) = 0.005% HG3 LYS+ 63 - HE3 LYS+ 32 19.54 +/- 4.79 0.023% * 0.7237% (0.18 0.02 0.02) = 0.003% QG2 ILE 29 - HE3 LYS+ 111 17.74 +/- 3.88 0.032% * 0.4475% (0.11 0.02 0.02) = 0.003% QG2 VAL 87 - HE3 LYS+ 32 15.40 +/- 3.07 0.068% * 0.1972% (0.05 0.02 0.02) = 0.003% QG2 VAL 87 - HE3 LYS+ 20 12.13 +/- 2.77 0.267% * 0.0483% (0.01 0.02 0.02) = 0.003% HG LEU 74 - HE3 LYS+ 111 18.52 +/- 3.97 0.028% * 0.4261% (0.11 0.02 0.02) = 0.002% QG2 VAL 62 - HE3 LYS+ 111 23.51 +/- 4.98 0.014% * 0.4979% (0.13 0.02 0.02) = 0.001% HG12 ILE 68 - HE3 LYS+ 111 23.82 +/- 4.76 0.016% * 0.4475% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 63 - HE3 LYS+ 20 17.46 +/- 3.69 0.030% * 0.1773% (0.04 0.02 0.02) = 0.001% HG12 ILE 29 - HE3 LYS+ 111 21.97 +/- 4.64 0.006% * 0.5217% (0.13 0.02 0.02) = 0.001% HG13 ILE 68 - HE3 LYS+ 111 24.08 +/- 4.86 0.022% * 0.1141% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 111 29.87 +/- 5.06 0.001% * 0.3689% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): 24 chemical-shift based assignments, quality = 0.165, support = 0.45, residual support = 0.371: QG2 ILE 48 - HE3 LYS+ 55 10.16 +/- 3.28 19.961% * 31.5082% (0.24 0.35 0.02) = 50.690% kept HG2 PRO 59 - HE3 LYS+ 55 9.87 +/- 3.79 28.751% * 18.2857% (0.08 0.64 0.85) = 42.372% kept QG2 ILE 101 - HE3 LYS+ 113 9.92 +/- 3.62 25.982% * 1.4515% (0.19 0.02 0.02) = 3.040% kept QD1 ILE 68 - HE3 LYS+ 113 14.71 +/- 3.85 3.313% * 3.8675% (0.52 0.02 0.02) = 1.033% kept QG2 ILE 101 - HE2 LYS+ 117 14.35 +/- 3.04 3.096% * 1.9768% (0.26 0.02 0.02) = 0.493% HG LEU 74 - HE3 LYS+ 113 13.14 +/- 4.06 6.056% * 0.6532% (0.09 0.02 0.02) = 0.319% QD1 ILE 68 - HE2 LYS+ 117 21.33 +/- 4.27 0.573% * 5.2672% (0.70 0.02 0.02) = 0.243% HG3 LYS+ 66 - HE3 LYS+ 113 20.48 +/- 5.62 0.879% * 3.2304% (0.43 0.02 0.02) = 0.229% QD1 ILE 68 - HE3 LYS+ 55 16.34 +/- 3.03 0.739% * 3.6949% (0.49 0.02 0.02) = 0.220% QG2 VAL 40 - HE3 LYS+ 55 17.42 +/- 3.41 0.771% * 3.4108% (0.46 0.02 0.02) = 0.212% QG2 VAL 40 - HE2 LYS+ 117 24.22 +/- 4.95 0.524% * 4.8623% (0.65 0.02 0.02) = 0.205% HG2 PRO 59 - HE3 LYS+ 113 21.93 +/- 8.59 3.995% * 0.5967% (0.08 0.02 0.02) = 0.192% HG3 LYS+ 66 - HE3 LYS+ 55 17.37 +/- 4.21 0.756% * 3.0862% (0.41 0.02 0.02) = 0.188% QG2 VAL 40 - HE3 LYS+ 113 18.21 +/- 4.09 0.581% * 3.5701% (0.48 0.02 0.02) = 0.167% QG2 ILE 48 - HE3 LYS+ 113 17.96 +/- 5.09 0.762% * 1.8825% (0.25 0.02 0.02) = 0.116% QG2 ILE 101 - HE3 LYS+ 55 17.99 +/- 5.06 0.899% * 1.3867% (0.19 0.02 0.02) = 0.100% HG3 LYS+ 44 - HE3 LYS+ 55 15.83 +/- 3.91 1.214% * 0.5701% (0.08 0.02 0.02) = 0.056% HG3 LYS+ 66 - HE2 LYS+ 117 29.07 +/- 5.74 0.145% * 4.3996% (0.59 0.02 0.02) = 0.052% HG LEU 74 - HE2 LYS+ 117 19.71 +/- 3.30 0.430% * 0.8896% (0.12 0.02 0.02) = 0.031% QG2 ILE 48 - HE2 LYS+ 117 25.07 +/- 3.24 0.080% * 2.5638% (0.34 0.02 0.02) = 0.017% HG3 LYS+ 44 - HE3 LYS+ 113 21.25 +/- 6.08 0.286% * 0.5967% (0.08 0.02 0.02) = 0.014% HG LEU 74 - HE3 LYS+ 55 21.91 +/- 3.55 0.091% * 0.6240% (0.08 0.02 0.02) = 0.005% HG2 PRO 59 - HE2 LYS+ 117 29.71 +/- 7.82 0.062% * 0.8127% (0.11 0.02 0.02) = 0.004% HG3 LYS+ 44 - HE2 LYS+ 117 29.17 +/- 4.55 0.054% * 0.8127% (0.11 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 10 structures by 1.53 A, kept. Not enough quality. Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 9 chemical-shift based assignments, quality = 0.515, support = 1.66, residual support = 13.7: QD1 ILE 19 - HE2 LYS+ 20 7.06 +/- 1.91 29.156% * 33.2397% (0.55 1.69 17.34) = 57.368% kept HG12 ILE 19 - HE2 LYS+ 20 8.32 +/- 1.59 7.385% * 47.9775% (0.49 2.73 17.34) = 20.974% kept QG2 ILE 101 - HE2 LYS+ 20 7.86 +/- 2.84 23.372% * 8.6545% (0.40 0.61 0.02) = 11.974% kept QG2 VAL 94 - HE2 LYS+ 20 8.88 +/- 2.83 17.691% * 8.8726% (0.51 0.48 0.78) = 9.291% kept HG2 PRO 59 - HE2 LYS+ 20 13.68 +/- 6.34 8.856% * 0.4056% (0.57 0.02 0.02) = 0.213% HG LEU 67 - HE2 LYS+ 20 12.27 +/- 3.34 4.984% * 0.4156% (0.58 0.02 0.02) = 0.123% QG2 ILE 48 - HE2 LYS+ 20 10.72 +/- 2.73 2.194% * 0.2312% (0.32 0.02 0.02) = 0.030% QG2 VAL 40 - HE2 LYS+ 20 12.12 +/- 3.35 5.795% * 0.0678% (0.09 0.02 0.02) = 0.023% QG1 VAL 62 - HE2 LYS+ 20 13.70 +/- 3.35 0.565% * 0.1356% (0.19 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 3 structures by 0.32 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 16 chemical-shift based assignments, quality = 0.592, support = 4.45, residual support = 29.4: O QD1 ILE 19 - HB ILE 19 2.54 +/- 0.46 56.563% * 50.6427% (0.61 10.0 4.20 29.55) = 64.355% kept O HG12 ILE 19 - HB ILE 19 2.80 +/- 0.23 34.063% * 45.8234% (0.55 10.0 4.96 29.55) = 35.067% kept QG2 VAL 94 - HB ILE 19 6.52 +/- 2.55 7.881% * 3.2633% (0.58 1.0 1.37 1.27) = 0.578% kept QG2 VAL 94 - HB3 LEU 90 9.44 +/- 2.56 0.863% * 0.0136% (0.16 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 19 9.24 +/- 2.47 0.170% * 0.0333% (0.40 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 9.93 +/- 2.62 0.216% * 0.0095% (0.11 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 90 9.16 +/- 2.17 0.124% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 9.86 +/- 2.60 0.087% * 0.0131% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 67 - HB ILE 19 11.55 +/- 2.59 0.013% * 0.0506% (0.61 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 19 11.63 +/- 1.93 0.010% * 0.0267% (0.32 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 19 15.90 +/- 3.91 0.003% * 0.0492% (0.59 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 15.53 +/- 2.75 0.002% * 0.0187% (0.23 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 22.24 +/- 5.02 0.002% * 0.0140% (0.17 1.0 0.02 0.02) = 0.000% HG LEU 67 - HB3 LEU 90 18.13 +/- 3.91 0.001% * 0.0145% (0.17 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 18.02 +/- 2.36 0.001% * 0.0076% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 21.11 +/- 2.93 0.000% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.265, support = 3.3, residual support = 29.6: O QG2 ILE 19 - HB ILE 19 2.12 +/- 0.02 99.171% * 99.9675% (0.27 10.0 3.30 29.55) = 100.000% kept QG2 ILE 19 - HB3 LEU 90 8.60 +/- 2.52 0.829% * 0.0325% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1675 (7.35, 2.80, 41.80 ppm): 14 chemical-shift based assignments, quality = 0.378, support = 2.85, residual support = 37.2: QE PHE 34 - HE3 LYS+ 32 4.69 +/- 1.16 41.875% * 31.4068% (0.45 2.26 37.26) = 49.718% kept QD PHE 34 - HE3 LYS+ 32 5.04 +/- 1.32 36.890% * 18.3371% (0.17 3.44 37.26) = 25.573% kept HZ PHE 34 - HE3 LYS+ 32 6.04 +/- 1.59 13.662% * 47.7790% (0.45 3.43 37.26) = 24.677% kept HN VAL 47 - HE3 LYS+ 32 11.53 +/- 4.59 6.402% * 0.0853% (0.14 0.02 0.02) = 0.021% QE PHE 34 - HE3 LYS+ 111 18.98 +/- 4.35 0.185% * 0.4152% (0.67 0.02 0.02) = 0.003% HE22 GLN 102 - HE3 LYS+ 111 14.92 +/- 3.86 0.198% * 0.2351% (0.38 0.02 0.02) = 0.002% HZ PHE 34 - HE3 LYS+ 111 20.75 +/- 4.82 0.096% * 0.4152% (0.67 0.02 0.02) = 0.002% HZ2 TRP 51 - HE3 LYS+ 111 24.24 +/- 8.46 0.096% * 0.4152% (0.67 0.02 0.02) = 0.002% HZ2 TRP 51 - HE3 LYS+ 32 16.80 +/- 4.51 0.096% * 0.2783% (0.45 0.02 0.02) = 0.001% QD PHE 34 - HE3 LYS+ 111 20.30 +/- 4.57 0.160% * 0.1590% (0.26 0.02 0.02) = 0.001% HE22 GLN 102 - HE3 LYS+ 32 15.24 +/- 3.76 0.142% * 0.1575% (0.25 0.02 0.02) = 0.001% HN ARG+ 84 - HE3 LYS+ 111 17.87 +/- 4.69 0.100% * 0.1132% (0.18 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 32 17.43 +/- 4.05 0.093% * 0.0758% (0.12 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 111 25.37 +/- 4.71 0.004% * 0.1273% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1679 (3.74, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.298, support = 3.31, residual support = 34.4: T HA LEU 43 - HB ILE 68 4.94 +/- 1.28 81.706% * 84.9899% (0.31 10.00 3.27 35.19) = 96.948% kept T HA LYS+ 44 - HB ILE 68 7.49 +/- 1.50 14.823% * 14.7324% (0.05 10.00 4.45 10.01) = 3.049% kept HA ILE 48 - HB ILE 68 11.45 +/- 1.68 1.055% * 0.0815% (0.29 1.00 0.02 0.02) = 0.001% HA ASN 89 - HB ILE 68 14.61 +/- 2.71 1.152% * 0.0683% (0.25 1.00 0.02 0.02) = 0.001% HD3 PRO 104 - HB ILE 68 16.02 +/- 3.24 0.443% * 0.0850% (0.31 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB ILE 68 14.34 +/- 3.28 0.822% * 0.0429% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.19 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 2 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 1 diagonal assignment: HB3 ASP- 115 - HB3 ASP- 115 (0.91) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 1.0, residual support = 15.3: O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 99.995% * 99.4476% (0.58 10.0 1.00 15.32) = 100.000% kept HE3 LYS+ 120 - HB2 ASP- 115 15.15 +/- 3.79 0.005% * 0.0708% (0.21 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 115 15.77 +/- 3.17 0.000% * 0.1028% (0.30 1.0 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 18.86 +/- 4.34 0.000% * 0.1575% (0.46 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 115 25.25 +/- 6.70 0.000% * 0.2213% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.63, 2.62, 41.91 ppm): 1 diagonal assignment: HB3 ASP- 82 - HB3 ASP- 82 (0.11) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 4 chemical-shift based assignments, quality = 0.463, support = 1.0, residual support = 15.3: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 100.000% * 99.6943% (0.46 10.0 10.00 1.00 15.32) = 100.000% kept HA1 GLY 58 - HB3 ASP- 115 25.08 +/- 7.23 0.000% * 0.1680% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 115 26.69 +/- 4.74 0.000% * 0.1105% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 26.80 +/- 4.48 0.000% * 0.0272% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1694 (2.11, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 4.85, residual support = 35.2: T HB3 LEU 43 - HB ILE 68 4.68 +/- 1.63 37.635% * 70.6076% (0.32 10.00 4.60 35.19) = 61.993% kept T HB2 LEU 43 - HB ILE 68 4.21 +/- 1.33 56.118% * 29.0277% (0.13 10.00 5.26 35.19) = 38.003% kept HB3 GLU- 75 - HB ILE 68 13.00 +/- 2.45 1.023% * 0.0682% (0.31 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - HB ILE 68 11.55 +/- 3.60 2.603% * 0.0157% (0.07 1.00 0.02 0.02) = 0.001% HB VAL 47 - HB ILE 68 9.70 +/- 2.53 2.017% * 0.0157% (0.07 1.00 0.02 0.02) = 0.001% HB VAL 65 - HB ILE 68 11.06 +/- 1.14 0.375% * 0.0540% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB ILE 68 17.68 +/- 3.43 0.077% * 0.0705% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB ILE 68 20.48 +/- 3.77 0.043% * 0.0513% (0.23 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB ILE 68 15.14 +/- 2.65 0.074% * 0.0140% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB ILE 68 23.44 +/- 6.09 0.012% * 0.0317% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB ILE 68 20.91 +/- 2.47 0.011% * 0.0241% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB ILE 68 20.09 +/- 2.56 0.013% * 0.0196% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 20 chemical-shift based assignments, quality = 0.777, support = 2.23, residual support = 42.4: O HD3 LYS+ 32 - HE3 LYS+ 32 2.66 +/- 0.24 73.864% * 82.5316% (0.78 10.0 2.10 42.43) = 93.926% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.59 +/- 0.84 23.679% * 16.6442% (0.76 1.0 4.15 42.43) = 6.072% kept HB ILE 19 - HE3 LYS+ 32 7.55 +/- 2.63 2.010% * 0.0223% (0.21 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HE3 LYS+ 111 9.12 +/- 1.72 0.162% * 0.0684% (0.65 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 111 9.20 +/- 1.41 0.083% * 0.0644% (0.61 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 32 13.05 +/- 3.11 0.041% * 0.0747% (0.70 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 111 17.35 +/- 4.13 0.018% * 0.0832% (0.78 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 22.22 +/- 7.22 0.033% * 0.0307% (0.29 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 32 13.31 +/- 3.45 0.041% * 0.0199% (0.19 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 18.26 +/- 4.76 0.034% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 22.10 +/- 4.98 0.004% * 0.0919% (0.87 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 32 16.18 +/- 3.33 0.008% * 0.0249% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 111 21.66 +/- 4.97 0.002% * 0.0893% (0.84 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 19.72 +/- 4.91 0.006% * 0.0276% (0.26 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 19.08 +/- 3.89 0.003% * 0.0578% (0.55 1.0 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 19.57 +/- 4.47 0.006% * 0.0248% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 32 19.12 +/- 3.72 0.002% * 0.0614% (0.58 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 16.16 +/- 3.17 0.005% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 111 27.04 +/- 7.87 0.001% * 0.0277% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 27.09 +/- 8.00 0.002% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 22 chemical-shift based assignments, quality = 0.734, support = 2.28, residual support = 8.03: HB2 LEU 67 - HB3 LEU 43 6.98 +/- 1.98 33.690% * 49.9696% (0.78 2.62 8.15) = 61.249% kept HB2 LEU 67 - HB2 LEU 43 6.86 +/- 1.87 34.948% * 29.3769% (0.67 1.79 8.15) = 37.353% kept HB3 ARG+ 22 - HB3 LEU 43 12.69 +/- 2.17 1.640% * 10.5323% (0.49 0.87 0.02) = 0.629% kept HB3 ARG+ 22 - HB2 LEU 43 12.71 +/- 2.19 2.318% * 6.3262% (0.42 0.61 0.02) = 0.533% kept HB3 MET 97 - HB3 LEU 43 10.55 +/- 2.78 7.645% * 0.2071% (0.42 0.02 0.02) = 0.058% HB3 MET 97 - HB2 LEU 43 10.23 +/- 2.58 6.802% * 0.1783% (0.36 0.02 0.02) = 0.044% HG12 ILE 101 - HB3 LEU 43 16.07 +/- 4.45 2.352% * 0.3817% (0.78 0.02 0.02) = 0.033% HG12 ILE 101 - HB2 LEU 43 15.94 +/- 4.50 2.535% * 0.3285% (0.67 0.02 0.02) = 0.030% HG LEU 23 - HB2 LEU 43 13.20 +/- 2.49 1.500% * 0.3465% (0.71 0.02 0.02) = 0.019% HG LEU 23 - HB3 LEU 43 13.07 +/- 2.31 1.194% * 0.4026% (0.82 0.02 0.02) = 0.017% HB ILE 100 - HB3 LEU 43 14.44 +/- 2.87 0.831% * 0.3817% (0.78 0.02 0.02) = 0.012% HB ILE 100 - HB2 LEU 43 14.41 +/- 2.56 0.841% * 0.3285% (0.67 0.02 0.02) = 0.010% HG3 ARG+ 84 - HB3 LEU 43 19.63 +/- 4.04 0.774% * 0.1183% (0.24 0.02 0.02) = 0.003% HB3 LEU 17 - HB3 LEU 43 15.86 +/- 3.37 1.041% * 0.0657% (0.13 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB2 LEU 43 19.46 +/- 3.91 0.509% * 0.1018% (0.21 0.02 0.02) = 0.002% HB3 LEU 17 - HB2 LEU 43 15.76 +/- 2.98 0.771% * 0.0565% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB2 LEU 43 19.14 +/- 4.59 0.172% * 0.2222% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 LEU 43 19.46 +/- 4.06 0.116% * 0.2581% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 LEU 43 21.32 +/- 2.94 0.100% * 0.1061% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 43 21.29 +/- 3.24 0.079% * 0.1183% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 43 21.29 +/- 2.51 0.079% * 0.0913% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 43 21.28 +/- 2.82 0.062% * 0.1018% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.94 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): 20 chemical-shift based assignments, quality = 0.198, support = 1.56, residual support = 5.53: HG LEU 74 - HE3 LYS+ 20 7.29 +/- 2.43 37.388% * 39.8430% (0.05 1.00 2.63 9.32) = 59.288% kept T HD3 LYS+ 113 - HB3 ASP- 115 7.24 +/- 1.89 29.355% * 30.9887% (0.46 10.00 0.02 0.02) = 36.205% kept T HD3 LYS+ 113 - HE3 LYS+ 20 12.02 +/- 4.01 12.594% * 7.5503% (0.11 10.00 0.02 0.02) = 3.785% kept HB3 LYS+ 60 - HE3 LYS+ 20 13.38 +/- 6.38 13.284% * 0.8959% (0.13 1.00 0.02 0.79) = 0.474% HG LEU 90 - HB3 ASP- 115 14.10 +/- 3.63 0.634% * 3.7100% (0.55 1.00 0.02 0.02) = 0.094% HG LEU 90 - HE3 LYS+ 20 13.40 +/- 3.28 1.404% * 0.9039% (0.13 1.00 0.02 0.37) = 0.051% HG3 LYS+ 55 - HE3 LYS+ 20 16.27 +/- 4.35 1.331% * 0.7841% (0.12 1.00 0.02 0.02) = 0.042% HG3 LYS+ 108 - HB3 ASP- 115 16.12 +/- 3.33 0.164% * 1.9519% (0.29 1.00 0.02 0.02) = 0.013% HD3 LYS+ 44 - HE3 LYS+ 20 14.47 +/- 3.21 0.486% * 0.4756% (0.07 1.00 0.02 0.02) = 0.009% HG3 LYS+ 55 - HB3 ASP- 115 26.54 +/- 8.03 0.057% * 3.2182% (0.48 1.00 0.02 0.02) = 0.007% HG3 LYS+ 108 - HE3 LYS+ 20 19.71 +/- 4.58 0.368% * 0.4756% (0.07 1.00 0.02 0.02) = 0.007% HB3 LEU 67 - HE3 LYS+ 20 12.03 +/- 2.73 1.202% * 0.1395% (0.02 1.00 0.02 0.02) = 0.007% QG2 THR 38 - HE3 LYS+ 20 13.26 +/- 2.66 1.026% * 0.1583% (0.02 1.00 0.02 0.02) = 0.006% HG LEU 74 - HB3 ASP- 115 15.86 +/- 2.02 0.125% * 1.2456% (0.19 1.00 0.02 0.02) = 0.006% QB ALA 37 - HE3 LYS+ 20 16.44 +/- 3.15 0.495% * 0.1583% (0.02 1.00 0.02 0.02) = 0.003% HB3 LYS+ 60 - HB3 ASP- 115 25.82 +/- 6.81 0.021% * 3.6772% (0.55 1.00 0.02 0.02) = 0.003% QG2 THR 38 - HB3 ASP- 115 21.40 +/- 3.14 0.029% * 0.6497% (0.10 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 ASP- 115 25.74 +/- 4.80 0.008% * 1.9519% (0.29 1.00 0.02 0.02) = 0.001% QB ALA 37 - HB3 ASP- 115 23.57 +/- 3.70 0.017% * 0.6497% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 ASP- 115 23.46 +/- 3.95 0.014% * 0.5724% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 2 structures by 0.31 A, kept. Peak 1699 (1.39, 2.62, 42.03 ppm): 12 chemical-shift based assignments, quality = 0.274, support = 1.51, residual support = 31.3: O HD3 LYS+ 20 - HE2 LYS+ 20 2.68 +/- 0.28 72.227% * 75.1999% (0.28 10.0 1.45 31.31) = 95.453% kept HB2 LYS+ 20 - HE2 LYS+ 20 4.10 +/- 0.95 14.646% * 11.5053% (0.22 1.0 2.85 31.31) = 2.961% kept HB3 LYS+ 20 - HE2 LYS+ 20 4.25 +/- 0.98 11.595% * 7.1094% (0.13 1.0 3.00 31.31) = 1.449% kept HG LEU 74 - HE2 LYS+ 20 7.62 +/- 2.25 1.334% * 5.8518% (0.13 1.0 2.45 9.32) = 0.137% QB ALA 91 - HE2 LYS+ 20 10.43 +/- 2.63 0.132% * 0.0143% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HE2 LYS+ 20 13.17 +/- 3.00 0.027% * 0.0514% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 42 - HE2 LYS+ 20 12.41 +/- 2.41 0.012% * 0.0598% (0.16 1.0 0.02 0.02) = 0.000% QB ALA 37 - HE2 LYS+ 20 16.41 +/- 3.17 0.010% * 0.0514% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HE2 LYS+ 20 14.12 +/- 2.86 0.006% * 0.0726% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 14.43 +/- 2.99 0.006% * 0.0163% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE2 LYS+ 20 17.16 +/- 2.63 0.001% * 0.0514% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 19.73 +/- 4.41 0.003% * 0.0163% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1703 (1.18, 1.17, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.61) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.26, support = 4.93, residual support = 35.1: T HB ILE 68 - HB2 LEU 43 4.21 +/- 1.33 44.122% * 42.3173% (0.23 10.00 5.26 35.19) = 51.954% kept T HB ILE 68 - HB3 LEU 43 4.68 +/- 1.63 31.539% * 54.3365% (0.29 10.00 4.60 35.19) = 47.685% kept HB3 LYS+ 66 - HB3 LEU 43 7.60 +/- 2.29 6.080% * 1.1951% (0.80 1.00 0.16 0.02) = 0.202% HB3 LYS+ 66 - HB2 LEU 43 7.57 +/- 2.15 3.832% * 0.9730% (0.62 1.00 0.17 0.02) = 0.104% HG LEU 74 - HB2 LEU 43 11.39 +/- 3.92 5.077% * 0.1349% (0.73 1.00 0.02 0.02) = 0.019% HB2 LEU 74 - HB2 LEU 43 11.99 +/- 4.05 4.995% * 0.1189% (0.64 1.00 0.02 0.02) = 0.017% HB2 LEU 74 - HB3 LEU 43 12.20 +/- 3.80 1.599% * 0.1527% (0.83 1.00 0.02 0.02) = 0.007% HG LEU 74 - HB3 LEU 43 11.52 +/- 3.78 1.264% * 0.1732% (0.94 1.00 0.02 0.02) = 0.006% HG3 PRO 59 - HB3 LEU 43 12.53 +/- 3.31 0.920% * 0.1699% (0.92 1.00 0.02 0.02) = 0.004% HG3 PRO 59 - HB2 LEU 43 12.76 +/- 3.07 0.380% * 0.1323% (0.72 1.00 0.02 0.02) = 0.001% QG2 THR 106 - HB3 LEU 43 18.49 +/- 3.54 0.114% * 0.1665% (0.90 1.00 0.02 0.02) = 0.001% QG2 THR 106 - HB2 LEU 43 18.56 +/- 3.30 0.079% * 0.1297% (0.70 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 12 chemical-shift based assignments, quality = 0.344, support = 0.573, residual support = 0.601: HG LEU 74 - HB ILE 68 10.61 +/- 2.82 14.666% * 69.8622% (0.30 0.72 0.76) = 78.984% kept QG1 VAL 40 - HB ILE 68 7.89 +/- 1.40 41.579% * 3.2731% (0.51 0.02 0.02) = 10.491% kept QG2 VAL 47 - HB ILE 68 8.59 +/- 2.85 29.070% * 2.9682% (0.47 0.02 0.02) = 6.652% kept QG2 ILE 100 - HB ILE 68 11.54 +/- 1.87 6.375% * 3.8667% (0.61 0.02 0.02) = 1.900% kept QD1 LEU 90 - HB ILE 68 14.44 +/- 4.36 4.605% * 3.7733% (0.59 0.02 0.02) = 1.340% kept HB ILE 101 - HB ILE 68 15.45 +/- 3.06 1.461% * 2.3142% (0.36 0.02 0.02) = 0.261% QG1 VAL 80 - HB ILE 68 15.25 +/- 2.94 1.327% * 1.6805% (0.26 0.02 0.02) = 0.172% QG2 VAL 125 - HB ILE 68 20.48 +/- 5.12 0.398% * 3.1239% (0.49 0.02 0.02) = 0.096% QG2 VAL 122 - HB ILE 68 21.17 +/- 3.39 0.158% * 4.0067% (0.63 0.02 0.02) = 0.049% QG1 VAL 122 - HB ILE 68 20.21 +/- 3.73 0.250% * 2.3142% (0.36 0.02 0.02) = 0.045% HG3 LYS+ 117 - HB ILE 68 24.85 +/- 3.77 0.049% * 1.6805% (0.26 0.02 0.02) = 0.006% HG2 LYS+ 117 - HB ILE 68 24.96 +/- 3.87 0.062% * 1.1365% (0.18 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 8 structures by 0.92 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1707 (0.75, 2.86, 42.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1708 (0.73, 2.76, 42.04 ppm): 16 chemical-shift based assignments, quality = 0.103, support = 1.69, residual support = 5.48: HG LEU 74 - HE3 LYS+ 20 7.29 +/- 2.43 31.019% * 36.1265% (0.04 2.63 9.32) = 58.133% kept QD1 ILE 68 - HE3 LYS+ 20 8.63 +/- 2.89 14.693% * 38.5532% (0.24 0.47 0.21) = 29.385% kept QG2 ILE 101 - HE3 LYS+ 20 7.66 +/- 3.10 22.172% * 9.1942% (0.10 0.27 0.02) = 10.575% kept HG LEU 67 - HE3 LYS+ 20 12.38 +/- 3.21 4.898% * 2.3827% (0.04 0.19 0.02) = 0.605% kept QG2 VAL 40 - HE3 LYS+ 20 12.28 +/- 3.18 5.234% * 1.5551% (0.22 0.02 0.02) = 0.422% HG3 LYS+ 66 - HE3 LYS+ 20 12.60 +/- 4.12 5.394% * 1.3164% (0.19 0.02 0.02) = 0.368% QG2 ILE 48 - HE3 LYS+ 20 10.64 +/- 2.80 4.216% * 0.8649% (0.12 0.02 0.02) = 0.189% QG2 ILE 101 - HB3 ASP- 115 11.77 +/- 3.17 3.450% * 0.9562% (0.14 0.02 0.02) = 0.171% HG2 PRO 59 - HE3 LYS+ 20 13.66 +/- 6.29 8.523% * 0.2879% (0.04 0.02 0.02) = 0.127% QD1 ILE 68 - HB3 ASP- 115 17.60 +/- 3.40 0.089% * 2.3208% (0.33 0.02 0.02) = 0.011% QG2 ILE 48 - HB3 ASP- 115 21.14 +/- 4.26 0.047% * 1.2237% (0.18 0.02 0.02) = 0.003% QG2 VAL 40 - HB3 ASP- 115 21.10 +/- 3.69 0.024% * 2.2003% (0.32 0.02 0.02) = 0.003% HG2 PRO 59 - HB3 ASP- 115 25.29 +/- 7.88 0.111% * 0.4073% (0.06 0.02 0.02) = 0.002% HG3 LYS+ 66 - HB3 ASP- 115 24.27 +/- 5.32 0.023% * 1.8625% (0.27 0.02 0.02) = 0.002% HG LEU 74 - HB3 ASP- 115 15.86 +/- 2.02 0.083% * 0.3893% (0.06 0.02 0.02) = 0.002% HG LEU 67 - HB3 ASP- 115 23.62 +/- 4.52 0.024% * 0.3589% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.38 A, kept. Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 6.25, residual support = 45.6: O QD1 ILE 68 - HB ILE 68 2.58 +/- 0.47 96.811% * 97.9209% (0.35 10.0 6.25 45.58) = 99.993% kept HG3 LYS+ 44 - HB ILE 68 8.67 +/- 1.78 1.707% * 0.1749% (0.62 1.0 0.02 10.01) = 0.003% HG LEU 74 - HB ILE 68 10.61 +/- 2.82 0.143% * 1.5686% (0.16 1.0 0.72 0.76) = 0.002% QG2 VAL 40 - HB ILE 68 7.27 +/- 1.74 1.023% * 0.0545% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB ILE 68 8.17 +/- 1.52 0.298% * 0.1749% (0.62 1.0 0.02 0.02) = 0.001% HG12 ILE 100 - HB ILE 68 12.50 +/- 1.83 0.019% * 0.1063% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.479, support = 3.02, residual support = 50.5: O QD2 LEU 43 - HB3 LEU 43 2.60 +/- 0.42 44.470% * 56.2177% (0.54 10.0 2.48 50.54) = 50.697% kept O QD2 LEU 43 - HB2 LEU 43 2.48 +/- 0.40 55.530% * 43.7823% (0.42 10.0 3.57 50.54) = 49.303% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 3 chemical-shift based assignments, quality = 0.233, support = 3.73, residual support = 43.9: O QG2 ILE 68 - HB ILE 68 2.12 +/- 0.02 82.082% * 53.0049% (0.17 10.0 1.00 3.48 45.58) = 84.048% kept QD2 LEU 43 - HB ILE 68 4.16 +/- 1.71 17.749% * 46.5197% (0.58 1.0 1.00 5.06 35.19) = 15.951% kept T QD2 LEU 74 - HB ILE 68 8.89 +/- 2.93 0.169% * 0.4754% (0.15 1.0 10.00 0.02 0.76) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 6.15, residual support = 31.8: T QD1 LEU 43 - HB ILE 68 3.92 +/- 1.52 89.120% * 53.0325% (0.18 10.00 6.63 35.19) = 90.243% kept T QD1 LEU 74 - HB ILE 68 8.81 +/- 2.42 10.880% * 46.9675% (0.18 10.00 1.77 0.76) = 9.757% kept Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 5.92, residual support = 79.6: O HN ILE 29 - HB ILE 29 3.34 +/- 0.45 93.212% * 99.9615% (0.25 10.0 5.92 79.56) = 99.997% kept HN ILE 29 - HB2 LEU 23 7.60 +/- 2.17 6.788% * 0.0385% (0.10 1.0 0.02 7.55) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: HB2 ASP- 115 - HB2 ASP- 115 (0.65) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1723 (1.73, 1.93, 41.56 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 2.26, residual support = 7.61: HB ILE 48 - HB ILE 29 6.85 +/- 2.56 55.236% * 85.5453% (0.34 2.37 7.94) = 94.820% kept HB3 GLU- 50 - HB ILE 29 9.84 +/- 3.00 19.183% * 12.1163% (0.34 0.34 1.71) = 4.664% kept HB ILE 48 - HB2 LEU 23 9.26 +/- 3.01 15.681% * 1.0232% (0.48 0.02 0.02) = 0.322% HB3 GLU- 50 - HB2 LEU 23 10.58 +/- 2.42 9.376% * 1.0232% (0.48 0.02 0.02) = 0.193% HB VAL 94 - HB ILE 29 14.36 +/- 2.92 0.430% * 0.1209% (0.06 0.02 0.02) = 0.001% HB VAL 94 - HB2 LEU 23 18.18 +/- 2.68 0.094% * 0.1710% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.73 A, kept. Peak 1724 (1.71, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 4.0, residual support = 36.0: O HN ASP- 82 - HB3 ASP- 82 2.30 +/- 0.24 99.999% * 99.8911% (0.16 10.0 4.00 36.02) = 100.000% kept HN VAL 65 - HB3 ASP- 82 24.13 +/- 5.59 0.001% * 0.0545% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 82 21.93 +/- 3.56 0.000% * 0.0545% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 3 chemical-shift based assignments, quality = 0.091, support = 3.73, residual support = 36.0: O HN ASP- 82 - HB2 ASP- 82 3.12 +/- 0.41 99.992% * 99.5656% (0.09 10.0 3.73 36.02) = 100.000% kept HN VAL 65 - HB2 ASP- 82 23.33 +/- 5.48 0.006% * 0.2172% (0.20 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 ASP- 82 21.64 +/- 3.34 0.002% * 0.2172% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 14 chemical-shift based assignments, quality = 0.0531, support = 3.31, residual support = 36.0: O T HA ASP- 82 - HB3 ASP- 82 2.79 +/- 0.23 99.527% * 95.3226% (0.05 10.0 10.00 3.31 36.02) = 99.999% kept T HA GLU- 109 - HB3 ASP- 82 19.56 +/- 5.48 0.014% * 1.7485% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA VAL 73 - HB3 ASP- 82 11.12 +/- 3.34 0.186% * 0.1122% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 82 24.93 +/- 7.31 0.087% * 0.1159% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ASP- 82 13.47 +/- 2.86 0.024% * 0.2851% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 ASP- 82 15.21 +/- 4.37 0.129% * 0.0477% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 ASP- 82 13.16 +/- 1.49 0.015% * 0.2871% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 ASP- 82 17.49 +/- 4.75 0.009% * 0.2981% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ASP- 82 20.27 +/- 5.62 0.006% * 0.1053% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 ASP- 82 21.33 +/- 3.93 0.001% * 0.5477% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASP- 82 22.36 +/- 3.11 0.001% * 0.3027% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 82 24.91 +/- 3.69 0.000% * 0.2921% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 82 25.10 +/- 3.68 0.000% * 0.2770% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 82 29.79 +/- 4.90 0.000% * 0.2580% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1728 (4.21, 2.17, 41.22 ppm): 13 chemical-shift based assignments, quality = 0.211, support = 3.28, residual support = 36.0: O HA ASP- 82 - HB2 ASP- 82 2.84 +/- 0.20 99.383% * 98.9396% (0.21 10.0 1.00 3.28 36.02) = 99.998% kept T HA VAL 73 - HB2 ASP- 82 10.24 +/- 3.54 0.510% * 0.3315% (0.07 1.0 10.00 0.02 0.02) = 0.002% HA ASN 89 - HB2 ASP- 82 12.37 +/- 1.61 0.021% * 0.1074% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 ASP- 82 19.20 +/- 5.07 0.019% * 0.1138% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB2 ASP- 82 12.50 +/- 2.94 0.049% * 0.0428% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 ASP- 82 17.01 +/- 4.59 0.009% * 0.0872% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA MET 126 - HB2 ASP- 82 21.25 +/- 6.72 0.004% * 0.0389% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 21.57 +/- 3.07 0.001% * 0.0828% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 ASP- 82 20.39 +/- 3.91 0.002% * 0.0250% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 ASP- 82 24.21 +/- 3.74 0.000% * 0.0913% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HB2 ASP- 82 25.16 +/- 5.66 0.001% * 0.0692% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 24.37 +/- 3.73 0.000% * 0.0389% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 29.05 +/- 4.83 0.000% * 0.0317% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1730 (2.97, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.877, support = 4.09, residual support = 44.8: HB2 PHE 21 - HB ILE 29 4.04 +/- 1.40 94.533% * 92.9898% (0.88 4.10 44.88) = 99.726% kept HA1 GLY 58 - HB ILE 29 10.48 +/- 1.87 4.153% * 5.7139% (0.48 0.46 0.02) = 0.269% HE3 LYS+ 113 - HB ILE 29 15.97 +/- 5.34 0.693% * 0.3801% (0.74 0.02 0.02) = 0.003% HE3 LYS+ 55 - HB ILE 29 13.21 +/- 3.24 0.408% * 0.2394% (0.46 0.02 0.02) = 0.001% HB3 ASN 76 - HB ILE 29 18.87 +/- 4.11 0.209% * 0.3126% (0.61 0.02 0.02) = 0.001% HE2 LYS+ 117 - HB ILE 29 24.79 +/- 3.12 0.004% * 0.3644% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.23, support = 3.6, residual support = 36.0: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 100.000% * 99.8195% (0.23 10.0 3.60 36.02) = 100.000% kept HA1 GLY 58 - HB2 ASP- 82 23.80 +/- 5.46 0.000% * 0.1247% (0.29 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HB2 ASP- 82 22.38 +/- 3.80 0.000% * 0.0559% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.6, residual support = 36.0: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 99.866% * 99.3095% (0.25 10.0 10.00 3.60 36.02) = 100.000% kept HB3 LYS+ 78 - HB3 ASP- 82 5.90 +/- 0.83 0.104% * 0.0292% (0.07 1.0 1.00 0.02 4.96) = 0.000% HB3 GLU- 75 - HB3 ASP- 82 9.66 +/- 1.96 0.024% * 0.0428% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 13.39 +/- 3.35 0.002% * 0.1013% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 14.19 +/- 2.42 0.001% * 0.0911% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 14.73 +/- 2.74 0.001% * 0.0841% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ASP- 82 24.71 +/- 5.57 0.000% * 0.2966% (0.07 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 20.91 +/- 7.81 0.001% * 0.0292% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 ASP- 82 14.75 +/- 3.67 0.001% * 0.0162% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1734 (2.17, 2.17, 41.26 ppm): 1 diagonal assignment: HB2 ASP- 82 - HB2 ASP- 82 (0.27) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 1 diagonal assignment: HB ILE 29 - HB ILE 29 (0.96) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 5.27, residual support = 79.6: O QG2 ILE 29 - HB ILE 29 2.12 +/- 0.02 71.096% * 52.0286% (0.89 10.0 5.18 79.56) = 72.966% kept O HG12 ILE 29 - HB ILE 29 2.49 +/- 0.20 28.726% * 47.7093% (0.81 10.0 5.49 79.56) = 27.034% kept HG12 ILE 68 - HB ILE 29 9.13 +/- 3.74 0.096% * 0.0520% (0.89 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB ILE 29 10.15 +/- 2.09 0.019% * 0.0493% (0.84 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 29 11.87 +/- 2.88 0.016% * 0.0388% (0.66 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 9.37 +/- 2.08 0.040% * 0.0074% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB ILE 29 14.18 +/- 3.42 0.003% * 0.0545% (0.93 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 15.60 +/- 3.78 0.003% * 0.0311% (0.53 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 29 12.97 +/- 2.03 0.003% * 0.0289% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1740 (1.66, 2.65, 41.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1742 (9.26, 1.67, 40.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1746 (1.67, 1.67, 40.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1747 (1.40, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1748 (1.22, 1.66, 40.74 ppm): 1 chemical-shift based assignment, quality = 0.127, support = 4.92, residual support = 14.1: T HG LEU 74 - HB ILE 100 7.79 +/- 3.38 100.000% *100.0000% (0.13 10.00 4.92 14.12) = 100.000% kept Distance limit 5.50 A violated in 11 structures by 2.76 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1750 (4.60, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB3 ASP- 25 2.84 +/- 0.22 99.969% * 99.9195% (0.54 10.0 2.31 24.31) = 100.000% kept HA ASN 89 - HB3 ASP- 25 19.47 +/- 4.93 0.030% * 0.0586% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 ASP- 25 22.49 +/- 3.09 0.001% * 0.0219% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 2 chemical-shift based assignments, quality = 0.625, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB2 ASP- 25 2.77 +/- 0.23 99.995% * 99.9357% (0.62 10.0 2.31 24.31) = 100.000% kept HA ASN 89 - HB2 ASP- 25 19.38 +/- 4.88 0.005% * 0.0643% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 5 chemical-shift based assignments, quality = 0.42, support = 2.0, residual support = 24.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 99.984% * 99.5899% (0.42 10.0 10.00 2.00 24.31) = 100.000% kept HA1 GLY 58 - HB3 ASP- 25 10.07 +/- 2.99 0.012% * 0.1448% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HB3 ASP- 25 13.48 +/- 3.54 0.004% * 0.1053% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 26.04 +/- 4.43 0.000% * 0.0390% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 24.22 +/- 5.36 0.000% * 0.1211% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.11) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 7 chemical-shift based assignments, quality = 0.31, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.978% * 98.4826% (0.31 10.0 10.00 2.00 24.31) = 100.000% kept T HA1 GLY 58 - HB2 ASP- 25 10.32 +/- 3.17 0.018% * 0.8466% (0.27 1.0 10.00 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 12.05 +/- 3.46 0.004% * 0.1405% (0.44 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 24.33 +/- 8.53 0.001% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 26.51 +/- 8.25 0.000% * 0.1187% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 ASP- 25 27.71 +/- 7.50 0.000% * 0.1635% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.96 +/- 4.02 0.000% * 0.1294% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1757 (2.76, 2.98, 39.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1759 (0.95, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1760 (2.99, 2.76, 39.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 9 chemical-shift based assignments, quality = 0.496, support = 6.32, residual support = 61.0: HN SER 49 - HB ILE 48 3.34 +/- 0.58 97.784% * 97.5070% (0.50 6.32 61.04) = 99.991% kept HN GLY 58 - HB ILE 48 10.04 +/- 2.67 1.297% * 0.3751% (0.60 0.02 0.02) = 0.005% HN LEU 67 - HB ILE 48 8.24 +/- 1.89 0.894% * 0.4146% (0.67 0.02 7.96) = 0.004% HN ASP- 115 - HB ILE 48 23.55 +/- 5.44 0.014% * 0.3432% (0.55 0.02 0.02) = 0.000% HN THR 106 - HB ILE 48 23.15 +/- 4.09 0.002% * 0.3751% (0.60 0.02 0.02) = 0.000% HN MET 118 - HB ILE 48 26.97 +/- 3.89 0.001% * 0.4028% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HB ILE 48 24.38 +/- 3.59 0.001% * 0.4146% (0.67 0.02 0.02) = 0.000% HN VAL 94 - HB ILE 48 18.54 +/- 2.32 0.005% * 0.0889% (0.14 0.02 0.02) = 0.000% HN VAL 105 - HB ILE 48 21.43 +/- 3.60 0.002% * 0.0787% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 21 chemical-shift based assignments, quality = 0.114, support = 1.57, residual support = 10.0: O HN ASN 119 - HB2 ASN 119 2.78 +/- 0.59 56.984% * 46.3288% (0.12 10.0 1.45 10.21) = 77.361% kept O HN ASN 119 - HB3 ASN 119 3.49 +/- 0.37 15.323% * 46.2016% (0.09 10.0 1.98 10.21) = 20.745% kept HN LYS+ 120 - HB2 ASN 119 3.88 +/- 0.76 13.349% * 3.2920% (0.07 1.0 1.92 0.02) = 1.288% kept HN LYS+ 120 - HB3 ASN 119 3.79 +/- 0.58 10.793% * 1.8800% (0.05 1.0 1.50 0.02) = 0.595% kept HN VAL 105 - HB3 ASN 89 7.03 +/- 1.95 1.112% * 0.1813% (0.35 1.0 0.02 5.95) = 0.006% HN VAL 94 - HB3 ASN 89 9.95 +/- 1.98 0.545% * 0.1670% (0.32 1.0 0.02 1.98) = 0.003% HN VAL 105 - HB2 ASN 119 12.53 +/- 5.28 0.859% * 0.0372% (0.07 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 ASN 119 12.82 +/- 5.17 0.648% * 0.0272% (0.05 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB3 ASN 89 13.25 +/- 3.55 0.041% * 0.3523% (0.67 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 ASN 119 8.16 +/- 1.12 0.187% * 0.0763% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 119 - HB3 ASN 89 13.75 +/- 2.78 0.028% * 0.3111% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 ASN 89 11.10 +/- 1.92 0.022% * 0.3716% (0.71 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 ASN 119 8.79 +/- 1.06 0.087% * 0.0557% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 120 - HB3 ASN 89 13.44 +/- 2.72 0.017% * 0.1670% (0.32 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 89 18.70 +/- 3.56 0.002% * 0.2705% (0.51 1.0 0.02 0.02) = 0.000% HN ALA 33 - HB2 ASN 119 25.54 +/- 5.21 0.001% * 0.0723% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 119 26.05 +/- 5.42 0.001% * 0.0528% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 ASN 119 22.12 +/- 4.25 0.001% * 0.0343% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 ASN 119 22.58 +/- 4.29 0.001% * 0.0250% (0.05 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB2 ASN 119 30.13 +/- 4.40 0.000% * 0.0555% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 119 30.69 +/- 4.43 0.000% * 0.0405% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 1.26, residual support = 36.4: O HD21 ASN 89 - HB3 ASN 89 2.85 +/- 0.57 99.761% * 99.7534% (0.67 10.0 1.26 36.37) = 100.000% kept HN TYR 83 - HB3 ASN 89 11.02 +/- 1.93 0.125% * 0.0314% (0.13 1.0 0.02 0.02) = 0.000% HD21 ASN 89 - HB2 ASN 119 15.27 +/- 3.58 0.058% * 0.0325% (0.14 1.0 0.02 0.02) = 0.000% HD21 ASN 89 - HB3 ASN 119 15.74 +/- 3.65 0.033% * 0.0292% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 18.73 +/- 4.56 0.010% * 0.0245% (0.10 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 89 22.40 +/- 4.99 0.002% * 0.0772% (0.33 1.0 0.02 0.02) = 0.000% HN TYR 83 - HB2 ASN 119 19.37 +/- 3.17 0.002% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 119 19.68 +/- 3.39 0.002% * 0.0058% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 25.87 +/- 8.15 0.002% * 0.0050% (0.02 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 ASN 119 29.47 +/- 8.39 0.001% * 0.0158% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 26.51 +/- 8.04 0.002% * 0.0045% (0.02 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 119 29.87 +/- 8.44 0.001% * 0.0143% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.74, residual support = 71.3: O T QD TYR 83 - HB2 TYR 83 2.52 +/- 0.20 99.927% * 99.9745% (0.30 10.0 10.00 3.74 71.25) = 100.000% kept QE PHE 21 - HB2 TYR 83 12.26 +/- 2.73 0.073% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.148, support = 1.68, residual support = 10.2: O HD21 ASN 119 - HB2 ASN 119 2.82 +/- 0.55 47.372% * 63.7110% (0.19 10.0 1.40 10.21) = 61.851% kept O HD21 ASN 119 - HB3 ASN 119 2.79 +/- 0.63 52.590% * 35.3959% (0.07 10.0 2.13 10.21) = 38.148% kept QD PHE 21 - HB3 ASN 89 10.87 +/- 2.50 0.031% * 0.4004% (0.85 1.0 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 ASN 89 15.85 +/- 3.37 0.005% * 0.3466% (0.73 1.0 0.02 0.02) = 0.000% QD PHE 21 - HB2 ASN 119 20.90 +/- 4.41 0.001% * 0.1052% (0.22 1.0 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 119 21.42 +/- 4.44 0.001% * 0.0409% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 15 chemical-shift based assignments, quality = 0.25, support = 4.96, residual support = 36.4: O HA ASN 89 - HB3 ASN 89 2.54 +/- 0.23 95.607% * 99.0689% (0.25 10.0 4.96 36.37) = 99.999% kept HA MET 118 - HB2 ASN 119 4.71 +/- 0.58 3.015% * 0.0133% (0.03 1.0 0.02 5.76) = 0.000% HA PRO 31 - HB3 ASN 89 11.54 +/- 2.21 0.032% * 0.3119% (0.79 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 ASN 89 11.12 +/- 2.11 0.031% * 0.2611% (0.66 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 ASN 119 5.54 +/- 0.56 1.263% * 0.0064% (0.02 1.0 0.02 5.76) = 0.000% HA MET 118 - HB3 ASN 89 13.01 +/- 2.45 0.033% * 0.0619% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 ASN 119 14.87 +/- 3.22 0.009% * 0.0212% (0.05 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 89 17.86 +/- 2.62 0.002% * 0.0482% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 ASN 119 15.35 +/- 3.31 0.006% * 0.0102% (0.03 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB2 ASN 119 22.64 +/- 3.45 0.000% * 0.0560% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB2 ASN 119 23.49 +/- 3.73 0.000% * 0.0669% (0.17 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 ASN 119 23.24 +/- 3.52 0.000% * 0.0268% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB3 ASN 119 24.06 +/- 4.00 0.000% * 0.0321% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB2 ASN 119 30.01 +/- 4.53 0.000% * 0.0103% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 119 30.53 +/- 4.66 0.000% * 0.0050% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: HB3 TYR 83 - HB3 TYR 83 (0.24) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 2 chemical-shift based assignments, quality = 0.334, support = 3.0, residual support = 71.3: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 99.995% * 99.9666% (0.33 10.0 10.00 3.00 71.25) = 100.000% kept HA ASN 89 - HB2 TYR 83 10.18 +/- 1.68 0.005% * 0.0334% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 2 diagonal assignments: HB3 ASN 89 - HB3 ASN 89 (0.10) kept HB2 ASN 119 - HB2 ASN 119 (0.04) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 2 diagonal assignments: HB3 ASN 89 - HB3 ASN 89 (0.37) kept HB2 ASN 119 - HB2 ASN 119 (0.09) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 6 chemical-shift based assignments, quality = 0.36, support = 3.0, residual support = 71.3: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.996% * 99.7718% (0.36 10.0 10.00 3.00 71.25) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 11.06 +/- 1.12 0.002% * 0.0495% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 CYS 121 - HB3 TYR 83 18.63 +/- 4.04 0.001% * 0.0382% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 22.01 +/- 5.23 0.000% * 0.0585% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 22.94 +/- 4.77 0.000% * 0.0617% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 TYR 83 22.64 +/- 5.40 0.000% * 0.0201% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.33, 2.33, 39.10 ppm): 1 diagonal assignment: HB2 TYR 83 - HB2 TYR 83 (0.47) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (0.39, 1.74, 38.81 ppm): 3 chemical-shift based assignments, quality = 0.614, support = 5.59, residual support = 159.4: O T QD1 ILE 48 - HB ILE 48 2.75 +/- 0.47 31.492% * 42.5895% (0.70 10.0 10.00 5.91 159.37) = 42.582% kept O HG12 ILE 48 - HB ILE 48 2.68 +/- 0.26 28.565% * 42.5895% (0.70 10.0 1.00 5.07 159.37) = 38.623% kept O HG13 ILE 48 - HB ILE 48 2.52 +/- 0.24 39.943% * 14.8211% (0.24 10.0 1.00 5.91 159.37) = 18.795% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.534, support = 5.97, residual support = 158.7: O HN ILE 48 - HB ILE 48 2.57 +/- 0.56 97.310% * 79.1620% (0.53 10.0 5.98 159.37) = 99.465% kept HN VAL 47 - HB ILE 48 4.94 +/- 0.76 2.015% * 20.5619% (0.62 1.0 4.46 26.26) = 0.535% kept HZ2 TRP 51 - HB ILE 48 9.57 +/- 2.72 0.627% * 0.0320% (0.22 1.0 0.02 3.28) = 0.000% QD PHE 34 - HB ILE 48 12.77 +/- 1.98 0.013% * 0.0837% (0.56 1.0 0.02 0.02) = 0.000% QE PHE 34 - HB ILE 48 11.94 +/- 2.19 0.021% * 0.0320% (0.22 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB ILE 48 13.24 +/- 2.72 0.013% * 0.0320% (0.22 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 48 22.09 +/- 3.35 0.001% * 0.0963% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.87) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 6.74, residual support = 159.4: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 96.260% * 99.4433% (0.44 10.0 6.74 159.37) = 99.998% kept HG LEU 67 - HB ILE 48 9.66 +/- 2.97 3.322% * 0.0361% (0.16 1.0 0.02 7.96) = 0.001% HG3 LYS+ 66 - HB ILE 48 8.85 +/- 2.86 0.186% * 0.0937% (0.41 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HB ILE 48 9.01 +/- 2.03 0.054% * 0.1369% (0.60 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 48 9.74 +/- 2.15 0.046% * 0.1444% (0.63 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 48 9.54 +/- 2.35 0.120% * 0.0403% (0.18 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 14.71 +/- 3.22 0.005% * 0.0820% (0.36 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 15.43 +/- 3.37 0.007% * 0.0234% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1802 (4.27, 2.28, 37.56 ppm): 16 chemical-shift based assignments, quality = 0.287, support = 1.93, residual support = 22.7: HA VAL 65 - HG3 GLU- 64 5.12 +/- 0.73 82.916% * 90.5987% (0.29 1.93 22.71) = 99.890% kept HD3 PRO 59 - HG3 GLU- 64 10.20 +/- 2.57 4.343% * 0.9374% (0.29 0.02 0.02) = 0.054% HA GLU- 56 - HG3 GLU- 64 13.76 +/- 3.28 3.833% * 0.5319% (0.16 0.02 0.02) = 0.027% HA PRO 59 - HG3 GLU- 64 9.53 +/- 2.53 8.160% * 0.1859% (0.06 0.02 0.02) = 0.020% HA PRO 52 - HG3 GLU- 64 13.80 +/- 3.01 0.536% * 0.9374% (0.29 0.02 0.02) = 0.007% HA GLU- 75 - HG3 GLU- 64 21.51 +/- 4.90 0.047% * 0.7523% (0.23 0.02 0.02) = 0.000% HA VAL 73 - HG3 GLU- 64 20.17 +/- 3.50 0.043% * 0.6010% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HG3 GLU- 64 24.53 +/- 3.61 0.021% * 0.9312% (0.29 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 64 24.37 +/- 4.12 0.014% * 0.9312% (0.29 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 64 22.75 +/- 3.25 0.015% * 0.8329% (0.26 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 24.18 +/- 3.51 0.012% * 0.9374% (0.29 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 24.18 +/- 4.05 0.019% * 0.4573% (0.14 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 64 25.43 +/- 6.05 0.015% * 0.4212% (0.13 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 27.13 +/- 4.01 0.007% * 0.6078% (0.19 0.02 0.02) = 0.000% HA PRO 104 - HG3 GLU- 64 24.19 +/- 3.59 0.012% * 0.1271% (0.04 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 29.55 +/- 4.92 0.007% * 0.2092% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1804 (2.29, 2.05, 37.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1805 (2.05, 2.28, 37.45 ppm): 13 chemical-shift based assignments, quality = 0.151, support = 1.54, residual support = 8.85: HB VAL 62 - HG3 GLU- 64 6.17 +/- 1.71 62.288% * 92.6187% (0.15 1.55 8.88) = 99.635% kept HB2 GLU- 45 - HG3 GLU- 64 10.42 +/- 3.33 7.198% * 1.2535% (0.16 0.02 0.02) = 0.156% HB2 LYS+ 44 - HG3 GLU- 64 9.51 +/- 3.63 18.271% * 0.3153% (0.04 0.02 0.02) = 0.100% HB3 GLU- 45 - HG3 GLU- 64 9.81 +/- 3.18 9.113% * 0.5670% (0.07 0.02 0.02) = 0.089% HB3 PRO 31 - HG3 GLU- 64 16.04 +/- 4.79 2.183% * 0.3153% (0.04 0.02 0.02) = 0.012% HG3 ARG+ 53 - HG3 GLU- 64 14.34 +/- 4.08 0.846% * 0.5199% (0.07 0.02 0.02) = 0.008% HB3 GLU- 75 - HG3 GLU- 64 21.62 +/- 4.74 0.040% * 0.8926% (0.11 0.02 0.02) = 0.001% HG3 PRO 86 - HG3 GLU- 64 25.57 +/- 3.69 0.010% * 1.1963% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 64 26.10 +/- 4.43 0.009% * 0.9665% (0.12 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 GLU- 64 29.45 +/- 5.00 0.006% * 0.7671% (0.10 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 64 25.29 +/- 5.61 0.018% * 0.2215% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 64 25.96 +/- 5.61 0.013% * 0.1712% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 120 - HG3 GLU- 64 31.31 +/- 5.58 0.007% * 0.1951% (0.02 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 7 structures by 1.10 A, kept. Peak 1806 (2.05, 2.06, 37.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1809 (4.40, 2.90, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1810 (2.90, 2.90, 37.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1812 (8.50, 2.22, 37.05 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 5.73, residual support = 50.1: HN GLU- 18 - HG3 GLU- 18 4.42 +/- 0.77 72.198% * 97.9244% (0.34 5.76 50.35) = 99.524% kept HN GLY 92 - HG3 GLU- 18 6.77 +/- 2.29 22.310% * 1.5095% (0.09 0.32 0.10) = 0.474% HN GLY 92 - HG3 GLU- 75 11.20 +/- 3.27 4.192% * 0.0169% (0.02 0.02 0.02) = 0.001% HN GLU- 18 - HG3 GLU- 75 11.36 +/- 2.88 0.938% * 0.0608% (0.06 0.02 0.28) = 0.001% HN GLU- 18 - HG3 GLU- 109 17.07 +/- 2.96 0.140% * 0.0933% (0.09 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 107 16.69 +/- 2.78 0.047% * 0.1387% (0.14 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 16.79 +/- 4.35 0.090% * 0.0386% (0.04 0.02 0.02) = 0.000% HN GLU- 18 - HG2 GLU- 56 22.50 +/- 4.60 0.019% * 0.0765% (0.08 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 17.60 +/- 3.95 0.048% * 0.0260% (0.03 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 25.22 +/- 5.43 0.010% * 0.0736% (0.07 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 25.16 +/- 4.33 0.007% * 0.0213% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 28.10 +/- 5.09 0.002% * 0.0205% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 20 chemical-shift based assignments, quality = 0.348, support = 5.78, residual support = 41.8: HN GLU- 45 - HG2 GLU- 45 2.74 +/- 0.91 63.304% * 29.8526% (0.26 5.67 42.15) = 55.134% kept HN GLU- 45 - HG3 GLU- 45 3.22 +/- 0.82 27.001% * 55.9944% (0.46 5.99 42.15) = 44.109% kept HN SER 49 - HG3 GLU- 45 6.02 +/- 1.38 2.062% * 11.9691% (0.58 1.01 1.06) = 0.720% kept HN GLY 58 - HG3 GLU- 45 12.73 +/- 4.57 4.827% * 0.1978% (0.48 0.02 0.02) = 0.028% HN SER 49 - HG2 GLU- 45 6.20 +/- 1.21 0.945% * 0.1329% (0.33 0.02 1.06) = 0.004% HN LEU 67 - HG2 GLU- 45 8.38 +/- 2.24 1.272% * 0.0929% (0.23 0.02 0.76) = 0.003% HN LEU 67 - HG3 GLU- 45 9.17 +/- 2.42 0.311% * 0.1652% (0.40 0.02 0.76) = 0.001% HN GLY 58 - HG2 GLU- 45 13.20 +/- 4.13 0.261% * 0.1113% (0.27 0.02 0.02) = 0.001% HN VAL 94 - HG3 GLU- 45 18.21 +/- 4.45 0.005% * 0.2514% (0.61 0.02 0.02) = 0.000% HN VAL 94 - HG2 GLU- 45 17.68 +/- 3.96 0.005% * 0.1415% (0.35 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 45 22.12 +/- 4.99 0.002% * 0.2442% (0.60 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLU- 45 21.95 +/- 4.49 0.002% * 0.1374% (0.34 0.02 0.02) = 0.000% HN MET 118 - HG3 GLU- 45 27.97 +/- 4.25 0.000% * 0.1762% (0.43 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 45 24.46 +/- 3.37 0.000% * 0.1652% (0.40 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 45 26.59 +/- 3.99 0.000% * 0.0757% (0.19 0.02 0.02) = 0.000% HN MET 118 - HG2 GLU- 45 27.88 +/- 4.06 0.000% * 0.0991% (0.24 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 23.95 +/- 3.32 0.000% * 0.0929% (0.23 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 24.02 +/- 5.30 0.001% * 0.0369% (0.09 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 GLU- 45 26.46 +/- 3.98 0.001% * 0.0426% (0.10 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 23.88 +/- 4.76 0.001% * 0.0207% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 11 chemical-shift based assignments, quality = 0.405, support = 2.42, residual support = 12.7: HN GLY 58 - HG3 GLU- 56 3.32 +/- 1.05 96.613% * 76.8232% (0.40 2.43 12.80) = 99.259% kept HN SER 49 - HG3 GLU- 56 11.33 +/- 2.89 2.811% * 19.6424% (0.44 0.57 0.02) = 0.738% kept HN GLU- 45 - HG3 GLU- 56 13.83 +/- 3.74 0.517% * 0.3430% (0.22 0.02 0.02) = 0.002% HN LEU 67 - HG3 GLU- 56 15.57 +/- 3.09 0.044% * 0.5643% (0.36 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLU- 56 23.83 +/- 3.87 0.002% * 0.5386% (0.34 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 56 23.62 +/- 5.47 0.002% * 0.5117% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 56 28.05 +/- 5.35 0.001% * 0.5643% (0.36 0.02 0.02) = 0.000% HN ASP- 115 - HG3 GLU- 56 25.82 +/- 6.99 0.004% * 0.1395% (0.09 0.02 0.02) = 0.000% HN MET 118 - HG3 GLU- 56 28.34 +/- 6.20 0.001% * 0.5886% (0.38 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 56 24.75 +/- 6.61 0.002% * 0.1757% (0.11 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 56 27.60 +/- 5.52 0.001% * 0.1087% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 36 chemical-shift based assignments, quality = 0.358, support = 3.03, residual support = 14.8: O HA GLU- 107 - HG3 GLU- 107 2.89 +/- 0.69 84.315% * 83.0391% (0.36 10.0 2.93 13.88) = 97.457% kept HA ASN 89 - HG3 GLU- 18 5.39 +/- 1.86 11.701% * 15.5864% (0.20 1.0 6.72 49.17) = 2.539% kept HA LYS+ 113 - HG3 GLU- 18 10.60 +/- 3.99 1.501% * 0.1258% (0.55 1.0 0.02 0.11) = 0.003% HA GLU- 107 - HG3 GLU- 109 7.99 +/- 0.95 0.415% * 0.0664% (0.29 1.0 0.02 0.20) = 0.000% HA GLU- 107 - HG3 GLU- 18 15.35 +/- 3.37 0.165% * 0.1487% (0.65 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 18 11.58 +/- 3.46 0.224% * 0.0730% (0.32 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 75 17.09 +/- 4.32 0.555% * 0.0167% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 18 13.10 +/- 2.32 0.056% * 0.0800% (0.35 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 18 13.86 +/- 3.57 0.074% * 0.0541% (0.24 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 75 11.58 +/- 2.84 0.371% * 0.0097% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 109 12.26 +/- 1.95 0.055% * 0.0562% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 107 16.17 +/- 3.69 0.093% * 0.0302% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 75 14.96 +/- 4.34 0.087% * 0.0262% (0.11 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 109 14.44 +/- 3.36 0.073% * 0.0241% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 107 15.06 +/- 2.24 0.024% * 0.0703% (0.31 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 109 15.13 +/- 2.72 0.051% * 0.0207% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 109 13.85 +/- 3.11 0.025% * 0.0357% (0.16 1.0 0.02 0.02) = 0.000% HA MET 97 - HG2 GLU- 56 19.47 +/- 5.62 0.059% * 0.0142% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 107 14.98 +/- 2.96 0.017% * 0.0447% (0.19 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 75 12.58 +/- 3.44 0.048% * 0.0152% (0.07 1.0 0.02 0.32) = 0.000% HA ASN 89 - HG3 GLU- 107 14.14 +/- 2.26 0.022% * 0.0259% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 54 26.65 +/- 8.58 0.007% * 0.0554% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HG2 GLU- 56 24.03 +/- 7.90 0.013% * 0.0245% (0.11 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 75 17.96 +/- 3.85 0.021% * 0.0113% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 26.51 +/- 8.90 0.007% * 0.0290% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 75 19.95 +/- 4.48 0.006% * 0.0310% (0.14 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 54 29.65 +/- 8.16 0.003% * 0.0238% (0.10 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 54 23.04 +/- 4.65 0.002% * 0.0321% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 54 28.42 +/- 9.39 0.001% * 0.0654% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 54 29.97 +/- 6.88 0.001% * 0.0352% (0.15 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 107 22.20 +/- 3.98 0.001% * 0.0408% (0.18 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 109 22.63 +/- 4.88 0.001% * 0.0326% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 54 25.99 +/- 5.64 0.002% * 0.0204% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HG2 GLU- 56 27.11 +/- 7.16 0.002% * 0.0105% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 56 23.47 +/- 4.39 0.001% * 0.0090% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 116 - HG2 GLU- 56 27.52 +/- 5.78 0.001% * 0.0156% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 6 chemical-shift based assignments, quality = 0.159, support = 7.43, residual support = 47.0: HA ASN 89 - HG2 GLU- 18 4.76 +/- 1.73 80.610% * 75.4494% (0.15 7.73 49.17) = 95.530% kept HA LYS+ 113 - HG2 GLU- 18 10.58 +/- 3.75 12.978% * 21.3270% (0.29 1.14 0.11) = 4.347% kept HA MET 97 - HG2 GLU- 18 11.69 +/- 3.04 3.248% * 2.1158% (0.37 0.09 0.02) = 0.108% HA GLU- 107 - HG2 GLU- 18 14.99 +/- 3.10 0.700% * 0.7708% (0.60 0.02 0.02) = 0.008% HA PRO 116 - HG2 GLU- 18 12.88 +/- 2.38 1.420% * 0.2082% (0.16 0.02 0.02) = 0.005% HA ASP- 115 - HG2 GLU- 18 13.76 +/- 3.43 1.044% * 0.1288% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.19 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 11 chemical-shift based assignments, quality = 0.254, support = 0.02, residual support = 0.114: HA ILE 48 - HG3 GLU- 56 10.43 +/- 2.69 68.200% * 5.7023% (0.20 0.02 0.18) = 57.375% kept HA LYS+ 44 - HG3 GLU- 56 13.43 +/- 3.58 18.201% * 8.7829% (0.30 0.02 0.02) = 23.584% kept HA VAL 125 - HG3 GLU- 56 25.92 +/- 7.61 2.684% * 9.7224% (0.33 0.02 0.02) = 3.850% kept HB3 SER 88 - HG3 GLU- 56 24.01 +/- 4.67 1.813% * 12.3597% (0.42 0.02 0.02) = 3.305% kept HA ASN 89 - HG3 GLU- 56 22.89 +/- 4.04 1.573% * 12.2091% (0.42 0.02 0.02) = 2.833% kept HD2 PRO 116 - HG3 GLU- 56 26.15 +/- 6.32 1.877% * 8.6614% (0.30 0.02 0.02) = 2.398% kept HA VAL 87 - HG3 GLU- 56 26.55 +/- 4.80 1.143% * 13.1239% (0.45 0.02 0.02) = 2.214% kept HB2 SER 85 - HG3 GLU- 56 23.87 +/- 3.96 1.141% * 12.6655% (0.44 0.02 0.02) = 2.132% kept HD2 PRO 86 - HG3 GLU- 56 24.82 +/- 3.66 0.788% * 7.5803% (0.26 0.02 0.02) = 0.881% kept HD3 PRO 86 - HG3 GLU- 56 24.62 +/- 3.79 0.845% * 7.0443% (0.24 0.02 0.02) = 0.878% kept HB3 SER 77 - HG3 GLU- 56 25.22 +/- 5.48 1.736% * 2.1481% (0.07 0.02 0.02) = 0.550% kept Distance limit 5.50 A violated in 17 structures by 4.11 A, eliminated. Peak unassigned. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.264, support = 4.54, residual support = 12.8: HA1 GLY 58 - HG3 GLU- 56 4.63 +/- 1.08 89.739% * 95.7128% (0.26 1.00 4.55 12.80) = 99.735% kept T HG3 GLU- 45 - HG3 GLU- 56 13.73 +/- 4.99 6.282% * 2.9116% (0.18 10.00 0.02 0.02) = 0.212% T HG2 GLU- 45 - HG3 GLU- 56 14.07 +/- 4.84 3.942% * 1.1450% (0.07 10.00 0.02 0.02) = 0.052% HB VAL 40 - HG3 GLU- 56 19.88 +/- 4.16 0.037% * 0.2306% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 2 structures by 0.24 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 13 chemical-shift based assignments, quality = 0.503, support = 2.98, residual support = 50.3: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 98.298% * 99.1258% (0.50 10.0 2.98 50.35) = 99.998% kept HG3 MET 126 - HG2 GLU- 18 14.11 +/- 7.42 1.568% * 0.1039% (0.53 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HG2 GLU- 18 14.64 +/- 7.23 0.088% * 0.0431% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HG2 GLU- 18 10.53 +/- 3.74 0.038% * 0.0636% (0.32 1.0 0.02 0.11) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 16.42 +/- 3.65 0.003% * 0.1048% (0.53 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HG2 GLU- 18 11.90 +/- 3.03 0.004% * 0.0510% (0.26 1.0 0.02 0.28) = 0.000% HG3 MET 118 - HG2 GLU- 18 14.95 +/- 2.63 0.001% * 0.0875% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 GLU- 18 15.90 +/- 3.46 0.000% * 0.1011% (0.51 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 19.71 +/- 3.54 0.000% * 0.1027% (0.52 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 20.07 +/- 4.24 0.000% * 0.0370% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 GLU- 18 25.53 +/- 5.33 0.000% * 0.0801% (0.41 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 22.71 +/- 4.99 0.000% * 0.0233% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 24.94 +/- 3.54 0.000% * 0.0761% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HG2 GLU- 18 - HG2 GLU- 18 (0.55) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 0.447, residual support = 0.287: QG2 VAL 62 - HG3 GLU- 56 9.16 +/- 3.04 39.791% * 38.8143% (0.31 0.58 0.47) = 58.967% kept QG2 ILE 29 - HG3 GLU- 56 9.75 +/- 2.35 25.741% * 20.2710% (0.34 0.27 0.02) = 19.922% kept HG3 LYS+ 63 - HG3 GLU- 56 11.95 +/- 4.01 18.926% * 15.1571% (0.39 0.18 0.02) = 10.953% kept HG12 ILE 29 - HG3 GLU- 56 11.90 +/- 3.43 12.191% * 21.5642% (0.29 0.34 0.02) = 10.037% kept HG12 ILE 68 - HG3 GLU- 56 17.40 +/- 3.77 0.871% * 1.5005% (0.34 0.02 0.02) = 0.050% QG1 VAL 105 - HG3 GLU- 56 20.41 +/- 5.56 1.641% * 0.6698% (0.15 0.02 0.02) = 0.042% HG LEU 74 - HG3 GLU- 56 20.21 +/- 4.34 0.324% * 1.4171% (0.32 0.02 0.02) = 0.018% QD1 LEU 17 - HG3 GLU- 56 19.83 +/- 4.32 0.516% * 0.6060% (0.14 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 13 structures by 1.83 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1825 (9.09, 2.27, 36.54 ppm): 2 chemical-shift based assignments, quality = 0.0683, support = 0.02, residual support = 0.02: HN GLU- 54 - HG2 GLU- 56 8.50 +/- 1.04 91.395% * 43.5364% (0.07 0.02 0.02) = 89.118% kept HN LYS+ 66 - HG2 GLU- 56 15.02 +/- 2.98 8.605% * 56.4636% (0.09 0.02 0.02) = 10.882% kept Distance limit 5.50 A violated in 18 structures by 2.85 A, eliminated. Peak unassigned. Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.299, support = 4.02, residual support = 18.2: HN PHE 21 - HB3 LYS+ 20 3.77 +/- 0.70 43.456% * 19.6584% (0.30 3.95 19.72) = 47.691% kept HN PHE 21 - HB2 LYS+ 20 3.74 +/- 0.52 43.746% * 18.1584% (0.24 4.54 19.72) = 44.346% kept HN MET 97 - HB3 LYS+ 20 8.99 +/- 3.31 3.051% * 22.4674% (0.67 2.04 1.68) = 3.827% kept HN MET 97 - HB2 LYS+ 20 9.09 +/- 3.10 1.828% * 12.3461% (0.54 1.40 1.68) = 1.260% kept HN ARG+ 22 - HB3 LYS+ 20 6.35 +/- 0.84 2.301% * 7.4916% (0.44 1.04 0.14) = 0.962% kept HN ARG+ 22 - HB2 LYS+ 20 6.09 +/- 0.62 2.326% * 5.6820% (0.35 0.98 0.14) = 0.738% kept HN LEU 17 - HB3 LYS+ 20 8.29 +/- 1.79 1.541% * 7.7568% (0.61 0.78 0.02) = 0.667% kept HN LEU 17 - HB2 LYS+ 20 8.29 +/- 1.84 1.462% * 6.2125% (0.49 0.78 0.02) = 0.507% kept HN THR 96 - HB3 LYS+ 20 11.02 +/- 2.93 0.158% * 0.1258% (0.38 0.02 0.02) = 0.001% HN THR 96 - HB2 LYS+ 20 11.15 +/- 2.97 0.131% * 0.1010% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 30 chemical-shift based assignments, quality = 0.745, support = 3.74, residual support = 18.2: HN GLU- 109 - HG3 GLU- 109 3.99 +/- 0.72 45.787% * 32.1690% (0.74 4.03 26.87) = 57.025% kept HN LYS+ 108 - HG3 GLU- 107 4.39 +/- 0.80 31.337% * 30.5877% (0.78 3.63 7.50) = 37.110% kept HN ALA 103 - HG3 GLU- 18 8.32 +/- 2.96 8.530% * 6.2409% (0.34 1.69 0.69) = 2.061% kept HN LYS+ 108 - HG3 GLU- 109 6.60 +/- 0.94 2.675% * 19.3422% (0.75 2.37 5.79) = 2.003% kept HN GLU- 109 - HG3 GLU- 107 6.35 +/- 1.34 5.384% * 7.7399% (0.76 0.94 0.20) = 1.613% kept HN ALA 103 - HG3 GLU- 75 12.12 +/- 4.31 3.542% * 1.3020% (0.74 0.16 0.02) = 0.179% HN GLU- 50 - HG2 GLU- 56 11.63 +/- 3.18 1.082% * 0.0730% (0.34 0.02 0.02) = 0.003% HN GLY 71 - HG3 GLU- 18 12.32 +/- 3.57 1.124% * 0.0701% (0.32 0.02 0.02) = 0.003% HN ALA 103 - HG3 GLU- 107 12.57 +/- 2.72 0.121% * 0.1334% (0.62 0.02 0.02) = 0.001% HN ALA 103 - HG3 GLU- 109 13.91 +/- 3.03 0.120% * 0.1290% (0.60 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 75 12.54 +/- 1.64 0.087% * 0.1516% (0.70 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 18 16.12 +/- 3.24 0.043% * 0.0932% (0.43 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 54 12.05 +/- 1.56 0.062% * 0.0447% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 75 22.00 +/- 4.57 0.028% * 0.0936% (0.43 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 18 15.94 +/- 3.24 0.027% * 0.0914% (0.42 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 75 20.23 +/- 4.35 0.007% * 0.1974% (0.91 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 75 20.61 +/- 4.56 0.007% * 0.2014% (0.93 0.02 0.02) = 0.000% HN LYS+ 108 - HG2 GLU- 56 26.69 +/- 8.98 0.008% * 0.1572% (0.73 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLU- 56 26.36 +/- 8.78 0.006% * 0.1541% (0.71 0.02 0.02) = 0.000% HN ALA 103 - HG2 GLU- 56 22.19 +/- 5.68 0.004% * 0.1245% (0.58 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 107 24.06 +/- 4.75 0.004% * 0.1268% (0.59 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 54 24.29 +/- 6.63 0.004% * 0.0762% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HG2 GLU- 56 24.64 +/- 4.32 0.002% * 0.1183% (0.55 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 54 28.19 +/- 9.42 0.002% * 0.0943% (0.44 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 109 24.78 +/- 3.96 0.001% * 0.1226% (0.57 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 54 28.47 +/- 9.59 0.001% * 0.0962% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 18 20.15 +/- 2.56 0.003% * 0.0433% (0.20 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 27.13 +/- 6.53 0.001% * 0.0783% (0.36 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 109 27.50 +/- 6.75 0.001% * 0.0757% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 54 28.11 +/- 3.82 0.000% * 0.0724% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 4.15, residual support = 29.8: HN GLU- 50 - HG3 GLU- 50 3.66 +/- 0.51 99.812% * 98.5499% (0.59 4.15 29.76) = 100.000% kept HN ALA 103 - HG3 GLU- 50 20.95 +/- 5.85 0.115% * 0.1253% (0.16 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLU- 50 17.38 +/- 4.18 0.050% * 0.0775% (0.10 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 50 24.18 +/- 6.50 0.006% * 0.2644% (0.33 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 50 22.74 +/- 4.98 0.007% * 0.2066% (0.26 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 50 27.06 +/- 7.13 0.003% * 0.4198% (0.52 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 50 27.50 +/- 7.34 0.002% * 0.2446% (0.30 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 50 20.63 +/- 2.56 0.005% * 0.1119% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.263, support = 4.0, residual support = 5.97: HA2 GLY 30 - HB3 LYS+ 20 4.13 +/- 1.21 49.573% * 20.6350% (0.26 4.12 5.62) = 54.388% kept HA2 GLY 30 - HB2 LYS+ 20 4.32 +/- 1.14 37.592% * 17.8990% (0.22 4.20 5.62) = 35.775% kept HA PRO 31 - HB3 LYS+ 20 7.03 +/- 1.26 3.132% * 28.9448% (0.48 3.16 11.62) = 4.820% kept HA PRO 31 - HB2 LYS+ 20 7.38 +/- 1.25 2.560% * 19.2506% (0.41 2.47 11.62) = 2.621% kept HA ASN 89 - HB3 LYS+ 20 8.86 +/- 1.99 4.147% * 6.9542% (0.21 1.71 1.86) = 1.533% kept HA ASN 89 - HB2 LYS+ 20 8.93 +/- 2.03 2.815% * 5.7566% (0.18 1.67 1.86) = 0.862% kept HA VAL 40 - HB3 LYS+ 20 13.98 +/- 2.22 0.058% * 0.1404% (0.37 0.02 0.02) = 0.000% HA VAL 40 - HB2 LYS+ 20 14.02 +/- 2.27 0.065% * 0.1196% (0.32 0.02 0.02) = 0.000% HA MET 118 - HB3 LYS+ 20 18.12 +/- 3.28 0.029% * 0.1618% (0.43 0.02 0.02) = 0.000% HA MET 118 - HB2 LYS+ 20 18.27 +/- 3.45 0.028% * 0.1379% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 11 chemical-shift based assignments, quality = 0.542, support = 3.0, residual support = 29.8: O HA GLU- 50 - HG3 GLU- 50 2.64 +/- 0.60 99.731% * 99.2700% (0.54 10.0 3.00 29.76) = 100.000% kept HA ILE 100 - HG3 GLU- 50 17.37 +/- 4.75 0.103% * 0.0967% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 50 16.03 +/- 4.86 0.047% * 0.0869% (0.47 1.0 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 13.74 +/- 3.60 0.075% * 0.0250% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 50 16.79 +/- 3.93 0.014% * 0.0925% (0.51 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 50 18.99 +/- 4.87 0.012% * 0.0982% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 103 - HG3 GLU- 50 22.11 +/- 6.29 0.011% * 0.0837% (0.46 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 GLU- 50 20.65 +/- 3.66 0.003% * 0.0665% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 50 21.72 +/- 4.88 0.002% * 0.0660% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 50 25.97 +/- 5.26 0.000% * 0.0925% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 50 25.45 +/- 6.52 0.002% * 0.0223% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 15 chemical-shift based assignments, quality = 0.236, support = 0.0197, residual support = 0.0197: HA PRO 52 - HG3 GLU- 50 7.56 +/- 1.09 68.083% * 8.6218% (0.25 0.02 0.02) = 72.404% kept HD3 PRO 59 - HG3 GLU- 50 11.91 +/- 3.17 8.582% * 8.6218% (0.25 0.02 0.02) = 9.127% kept HA GLU- 56 - HG3 GLU- 50 12.96 +/- 3.51 9.399% * 6.6184% (0.19 0.02 0.02) = 7.673% kept HA VAL 65 - HG3 GLU- 50 13.94 +/- 2.17 4.943% * 8.9338% (0.26 0.02 0.02) = 5.447% kept HA PRO 59 - HG3 GLU- 50 13.28 +/- 3.30 4.709% * 2.8131% (0.08 0.02 0.02) = 1.634% kept HA GLU- 75 - HG3 GLU- 50 21.60 +/- 4.76 1.004% * 8.4136% (0.24 0.02 0.02) = 1.042% kept HA ASN 89 - HG3 GLU- 50 21.72 +/- 4.88 0.954% * 8.1155% (0.23 0.02 0.02) = 0.955% kept HA ARG+ 84 - HG3 GLU- 50 24.18 +/- 5.06 0.373% * 9.0337% (0.26 0.02 0.02) = 0.416% HA VAL 73 - HG3 GLU- 50 20.65 +/- 3.66 0.460% * 5.6106% (0.16 0.02 0.02) = 0.318% HA2 GLY 114 - HG3 GLU- 50 24.88 +/- 6.87 0.423% * 5.5281% (0.16 0.02 0.02) = 0.288% HA ALA 91 - HG3 GLU- 50 24.68 +/- 4.81 0.186% * 8.4136% (0.24 0.02 0.02) = 0.193% HA SER 85 - HG3 GLU- 50 23.70 +/- 4.22 0.180% * 8.6218% (0.25 0.02 0.02) = 0.192% HA THR 106 - HG3 GLU- 50 25.77 +/- 6.73 0.255% * 4.4364% (0.13 0.02 0.02) = 0.140% HA LEU 90 - HG3 GLU- 50 23.71 +/- 4.85 0.295% * 3.1090% (0.09 0.02 0.02) = 0.113% HA LYS+ 108 - HG3 GLU- 50 27.46 +/- 7.44 0.154% * 3.1090% (0.09 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 16 structures by 1.60 A, eliminated. Peak unassigned. Peak 1835 (2.45, 2.46, 36.81 ppm): 2 diagonal assignments: HG3 GLU- 45 - HG3 GLU- 45 (0.41) kept HG2 GLU- 45 - HG2 GLU- 45 (0.10) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 1 diagonal assignment: HG3 GLU- 50 - HG3 GLU- 50 (0.24) kept Peak 1838 (2.13, 2.46, 36.81 ppm): 16 chemical-shift based assignments, quality = 0.236, support = 1.4, residual support = 3.84: HB3 LEU 43 - HG3 GLU- 45 6.66 +/- 1.64 27.323% * 38.1835% (0.29 1.00 1.33 4.08) = 49.218% kept HB3 LEU 43 - HG2 GLU- 45 6.18 +/- 1.33 34.626% * 27.4463% (0.17 1.00 1.65 4.08) = 44.833% kept HB VAL 47 - HG2 GLU- 45 8.26 +/- 1.03 4.933% * 7.9497% (0.34 1.00 0.24 0.02) = 1.850% kept T HA1 GLY 58 - HG3 GLU- 45 11.47 +/- 4.35 10.033% * 2.8535% (0.14 10.00 0.02 0.02) = 1.351% kept T HG3 GLU- 56 - HG3 GLU- 45 13.73 +/- 4.99 3.375% * 6.2509% (0.32 10.00 0.02 0.02) = 0.995% kept HB VAL 47 - HG3 GLU- 45 8.11 +/- 1.53 10.184% * 1.1517% (0.58 1.00 0.02 0.02) = 0.553% kept HB2 ASP- 28 - HG3 GLU- 45 12.74 +/- 2.37 1.761% * 6.1682% (0.58 1.00 0.11 0.02) = 0.512% kept T HG3 GLU- 56 - HG2 GLU- 45 14.07 +/- 4.84 2.019% * 3.6065% (0.18 10.00 0.02 0.02) = 0.344% T HA1 GLY 58 - HG2 GLU- 45 11.87 +/- 3.98 3.478% * 1.6464% (0.08 10.00 0.02 0.02) = 0.270% HB2 ASP- 28 - HG2 GLU- 45 12.74 +/- 2.62 1.628% * 0.6645% (0.34 1.00 0.02 0.02) = 0.051% HB3 GLU- 75 - HG3 GLU- 45 18.29 +/- 3.95 0.184% * 1.0782% (0.54 1.00 0.02 0.02) = 0.009% HB3 GLU- 75 - HG2 GLU- 45 17.75 +/- 4.03 0.272% * 0.6221% (0.31 1.00 0.02 0.02) = 0.008% HG3 GLN 102 - HG3 GLU- 45 18.80 +/- 4.06 0.061% * 0.9325% (0.47 1.00 0.02 0.02) = 0.003% HG3 GLN 102 - HG2 GLU- 45 18.57 +/- 3.94 0.055% * 0.5380% (0.27 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HG3 GLU- 45 22.45 +/- 4.75 0.030% * 0.5758% (0.29 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HG2 GLU- 45 21.83 +/- 4.77 0.038% * 0.3322% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 1 structures by 0.30 A, kept. Peak 1843 (1.37, 1.37, 36.76 ppm): 2 diagonal assignments: HB3 LYS+ 20 - HB3 LYS+ 20 (0.64) kept HB2 LYS+ 20 - HB2 LYS+ 20 (0.41) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 2.85, residual support = 10.1: HG LEU 74 - HB2 LYS+ 20 7.68 +/- 2.07 18.121% * 31.9245% (0.53 2.22 9.32) = 33.073% kept HG13 ILE 100 - HB3 LYS+ 20 5.60 +/- 2.43 34.806% * 12.2359% (0.13 3.41 11.07) = 24.348% kept HG13 ILE 100 - HB2 LYS+ 20 5.36 +/- 2.21 39.513% * 10.0965% (0.11 3.30 11.07) = 22.808% kept HG LEU 74 - HB3 LYS+ 20 7.87 +/- 1.94 7.560% * 45.7431% (0.62 2.71 9.32) = 19.771% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 16 chemical-shift based assignments, quality = 0.257, support = 1.59, residual support = 2.89: QG2 VAL 62 - HG3 GLU- 45 8.43 +/- 3.50 14.087% * 21.3343% (0.28 2.17 5.36) = 26.380% kept QG2 VAL 62 - HG2 GLU- 45 8.33 +/- 3.52 20.817% * 12.1437% (0.16 2.19 5.36) = 22.189% kept HG12 ILE 68 - HG3 GLU- 45 9.57 +/- 3.33 9.400% * 13.0936% (0.33 1.13 0.91) = 10.803% kept HG3 LYS+ 63 - HG3 GLU- 45 11.61 +/- 4.09 7.903% * 14.6521% (0.41 1.03 0.44) = 10.165% kept QG2 ILE 29 - HG3 GLU- 45 7.97 +/- 2.54 10.630% * 9.2617% (0.33 0.80 0.30) = 8.642% kept QG2 ILE 29 - HG2 GLU- 45 7.93 +/- 2.74 14.461% * 6.3066% (0.19 0.97 0.30) = 8.005% kept HG12 ILE 68 - HG2 GLU- 45 8.96 +/- 3.04 9.268% * 8.4253% (0.19 1.30 0.91) = 6.854% kept HG3 LYS+ 63 - HG2 GLU- 45 11.57 +/- 4.08 7.119% * 9.3327% (0.23 1.17 0.44) = 5.832% kept HG12 ILE 29 - HG3 GLU- 45 9.67 +/- 2.39 2.475% * 3.0597% (0.26 0.34 0.30) = 0.665% kept HG12 ILE 29 - HG2 GLU- 45 9.63 +/- 2.49 3.137% * 1.6571% (0.14 0.33 0.30) = 0.456% HG LEU 74 - HG3 GLU- 45 15.71 +/- 3.38 0.155% * 0.3244% (0.46 0.02 0.02) = 0.004% HG LEU 74 - HG2 GLU- 45 15.27 +/- 3.43 0.224% * 0.1825% (0.26 0.02 0.02) = 0.004% QD1 LEU 17 - HG3 GLU- 45 16.80 +/- 3.56 0.091% * 0.0678% (0.10 0.02 0.02) = 0.001% QG1 VAL 105 - HG3 GLU- 45 19.95 +/- 4.53 0.069% * 0.0770% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 19.82 +/- 4.06 0.081% * 0.0433% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 16.55 +/- 3.47 0.085% * 0.0382% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 16 chemical-shift based assignments, quality = 0.571, support = 2.5, residual support = 14.7: QD1 ILE 19 - HB3 LYS+ 20 5.89 +/- 0.88 16.868% * 24.3295% (0.62 3.10 17.34) = 32.656% kept QD1 ILE 19 - HB2 LYS+ 20 5.95 +/- 1.02 17.979% * 14.0432% (0.53 2.10 17.34) = 20.091% kept HG12 ILE 19 - HB3 LYS+ 20 6.64 +/- 1.02 10.236% * 22.4694% (0.62 2.88 17.34) = 18.302% kept HG12 ILE 19 - HB2 LYS+ 20 6.61 +/- 1.01 8.784% * 19.0464% (0.53 2.87 17.34) = 13.313% kept QG2 VAL 94 - HB2 LYS+ 20 8.25 +/- 2.79 9.431% * 8.3066% (0.53 1.24 0.78) = 6.234% kept QG2 VAL 94 - HB3 LYS+ 20 8.20 +/- 2.69 9.829% * 7.7974% (0.62 0.99 0.78) = 6.099% kept QG2 ILE 101 - HB3 LYS+ 20 7.60 +/- 2.51 13.004% * 1.8643% (0.21 0.69 0.02) = 1.929% kept QG2 ILE 101 - HB2 LYS+ 20 7.52 +/- 2.42 11.383% * 1.5049% (0.18 0.66 0.02) = 1.363% kept HG2 PRO 59 - HB3 LYS+ 20 14.05 +/- 4.62 0.324% * 0.1018% (0.40 0.02 0.02) = 0.003% HG LEU 67 - HB3 LYS+ 20 12.67 +/- 2.55 0.304% * 0.1081% (0.43 0.02 0.02) = 0.003% HG2 PRO 59 - HB2 LYS+ 20 14.06 +/- 4.76 0.378% * 0.0868% (0.34 0.02 0.02) = 0.003% HG LEU 67 - HB2 LYS+ 20 12.77 +/- 2.65 0.303% * 0.0921% (0.37 0.02 0.02) = 0.002% QG2 ILE 48 - HB2 LYS+ 20 11.12 +/- 2.03 0.454% * 0.0334% (0.13 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 LYS+ 20 11.17 +/- 1.93 0.383% * 0.0392% (0.16 0.02 0.02) = 0.001% QG1 VAL 62 - HB2 LYS+ 20 14.48 +/- 2.82 0.184% * 0.0814% (0.32 0.02 0.02) = 0.001% QG1 VAL 62 - HB3 LYS+ 20 14.48 +/- 2.78 0.154% * 0.0955% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 2.74, residual support = 42.4: O HN LYS+ 32 - HB3 LYS+ 32 3.11 +/- 0.42 99.958% * 99.7898% (0.30 10.0 2.74 42.43) = 100.000% kept HN LYS+ 60 - HB3 LYS+ 32 15.61 +/- 3.32 0.036% * 0.1269% (0.38 1.0 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 32 18.85 +/- 3.21 0.006% * 0.0834% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.0966, support = 0.02, residual support = 0.02: HN VAL 62 - HG3 GLU- 50 11.57 +/- 3.39 39.992% * 31.3644% (0.12 0.02 0.02) = 62.321% kept HN GLU- 56 - HG3 GLU- 50 11.32 +/- 2.92 36.462% * 9.7670% (0.04 0.02 0.02) = 17.694% kept HN PHE 34 - HG3 GLU- 50 18.13 +/- 4.01 8.214% * 31.0178% (0.12 0.02 0.02) = 12.658% kept HN ILE 101 - HG3 GLU- 50 18.15 +/- 4.95 9.531% * 10.7942% (0.04 0.02 0.02) = 5.111% kept HN SER 69 - HG3 GLU- 50 16.94 +/- 2.09 3.981% * 6.2624% (0.02 0.02 0.02) = 1.239% kept HN THR 95 - HG3 GLU- 50 20.52 +/- 3.40 1.820% * 10.7942% (0.04 0.02 0.02) = 0.976% kept Distance limit 5.50 A violated in 17 structures by 3.11 A, eliminated. Peak unassigned. Peak 1852 (8.75, 2.06, 36.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1853 (8.44, 2.26, 36.43 ppm): 14 chemical-shift based assignments, quality = 0.163, support = 3.99, residual support = 26.7: HN GLU- 75 - HG3 GLU- 75 4.15 +/- 0.74 88.246% * 42.9140% (0.16 3.98 27.76) = 89.020% kept HN LEU 74 - HG3 GLU- 75 6.58 +/- 1.20 8.494% * 54.9354% (0.20 4.12 17.69) = 10.969% kept HN ARG+ 53 - HG2 GLU- 56 9.15 +/- 1.42 0.906% * 0.2505% (0.18 0.02 0.02) = 0.005% HN LYS+ 113 - HG2 GLU- 56 24.01 +/- 7.79 0.562% * 0.1724% (0.13 0.02 0.02) = 0.002% HN GLY 92 - HG3 GLU- 75 11.20 +/- 3.27 1.316% * 0.0588% (0.04 0.02 0.02) = 0.002% HN LYS+ 113 - HG3 GLU- 75 15.50 +/- 4.27 0.211% * 0.1564% (0.11 0.02 0.02) = 0.001% HN GLU- 107 - HG2 GLU- 56 26.12 +/- 8.05 0.100% * 0.1230% (0.09 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 75 21.87 +/- 5.26 0.055% * 0.2159% (0.16 0.02 0.02) = 0.000% HN CYS 123 - HG2 GLU- 56 28.21 +/- 7.70 0.033% * 0.2380% (0.17 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 75 18.77 +/- 4.18 0.049% * 0.1116% (0.08 0.02 0.02) = 0.000% HN LEU 74 - HG2 GLU- 56 22.93 +/- 3.88 0.008% * 0.2939% (0.22 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 75 25.94 +/- 5.35 0.010% * 0.2272% (0.17 0.02 0.02) = 0.000% HN GLU- 75 - HG2 GLU- 56 23.73 +/- 4.36 0.006% * 0.2380% (0.17 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 25.16 +/- 4.33 0.006% * 0.0649% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.368, support = 4.8, residual support = 19.4: HN ALA 33 - HB3 LYS+ 32 3.60 +/- 0.50 97.227% * 98.0203% (0.37 4.80 19.45) = 99.990% kept HN GLU- 45 - HB3 LYS+ 32 10.61 +/- 3.12 1.560% * 0.3935% (0.35 0.02 0.18) = 0.006% HN VAL 94 - HB3 LYS+ 32 11.06 +/- 2.93 0.966% * 0.2667% (0.24 0.02 0.02) = 0.003% HN VAL 105 - HB3 LYS+ 32 15.52 +/- 3.07 0.077% * 0.2858% (0.26 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 32 13.28 +/- 3.01 0.153% * 0.0638% (0.06 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 32 20.47 +/- 3.28 0.011% * 0.4670% (0.42 0.02 0.02) = 0.000% HN ASN 119 - HB3 LYS+ 32 23.48 +/- 3.84 0.003% * 0.3421% (0.31 0.02 0.02) = 0.000% HN LYS+ 120 - HB3 LYS+ 32 23.23 +/- 3.75 0.002% * 0.1607% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 5 chemical-shift based assignments, quality = 0.221, support = 5.64, residual support = 37.3: QE PHE 34 - HB3 LYS+ 32 3.42 +/- 1.15 59.319% * 47.9494% (0.24 5.85 37.26) = 78.247% kept HZ PHE 34 - HB3 LYS+ 32 5.01 +/- 1.15 10.436% * 39.0045% (0.24 4.76 37.26) = 11.198% kept QD PHE 34 - HB3 LYS+ 32 3.96 +/- 1.11 30.168% * 12.7185% (0.07 5.02 37.26) = 10.555% kept HE22 GLN 102 - HB3 LYS+ 32 14.56 +/- 3.43 0.042% * 0.1638% (0.24 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LYS+ 32 16.44 +/- 3.53 0.036% * 0.1638% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 13 chemical-shift based assignments, quality = 0.186, support = 4.61, residual support = 42.4: O HA LYS+ 32 - HB3 LYS+ 32 2.80 +/- 0.26 98.843% * 98.5428% (0.19 10.0 4.61 42.43) = 99.999% kept HB THR 46 - HB3 LYS+ 32 10.65 +/- 4.17 0.867% * 0.0985% (0.19 1.0 0.02 0.49) = 0.001% HA VAL 73 - HB3 LYS+ 32 10.73 +/- 3.03 0.158% * 0.1189% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 32 12.16 +/- 2.05 0.027% * 0.1487% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 103 - HB3 LYS+ 32 14.91 +/- 3.81 0.020% * 0.1075% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 12.90 +/- 3.05 0.027% * 0.0666% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 LYS+ 32 16.34 +/- 3.66 0.005% * 0.2376% (0.45 1.0 0.02 0.02) = 0.000% HA ILE 101 - HB3 LYS+ 32 13.35 +/- 2.87 0.018% * 0.0598% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 86 - HB3 LYS+ 32 17.37 +/- 3.24 0.013% * 0.0818% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 LYS+ 32 16.27 +/- 4.01 0.019% * 0.0324% (0.06 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 LYS+ 32 17.78 +/- 3.27 0.003% * 0.1919% (0.36 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 LYS+ 32 22.20 +/- 3.76 0.001% * 0.2150% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 32 19.71 +/- 3.40 0.001% * 0.0985% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 60 chemical-shift based assignments, quality = 0.122, support = 3.45, residual support = 23.1: O HA GLU- 75 - HG3 GLU- 75 2.86 +/- 0.61 49.703% * 29.9255% (0.12 10.0 1.00 3.80 27.76) = 64.313% kept O HA GLU- 56 - HG2 GLU- 56 3.66 +/- 0.52 12.473% * 45.6702% (0.18 10.0 1.00 2.74 9.51) = 24.631% kept O T HA GLU- 109 - HG3 GLU- 109 3.15 +/- 0.59 32.064% * 7.8728% (0.03 10.0 10.00 3.00 26.87) = 10.915% kept HA VAL 73 - HG3 GLU- 75 7.50 +/- 0.98 0.242% * 9.2624% (0.22 1.0 1.00 3.22 6.39) = 0.097% T HA LYS+ 108 - HG3 GLU- 109 6.11 +/- 1.20 1.803% * 0.3600% (0.14 1.0 10.00 0.02 5.79) = 0.028% T HA LYS+ 108 - HG3 GLU- 107 6.23 +/- 0.57 0.602% * 0.3629% (0.14 1.0 10.00 0.02 7.50) = 0.009% HA LYS+ 110 - HG3 GLU- 109 5.66 +/- 1.02 1.731% * 0.0255% (0.10 1.0 1.00 0.02 11.93) = 0.002% HA PRO 59 - HG2 GLU- 56 8.06 +/- 1.50 0.333% * 0.0928% (0.36 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 109 - HG3 GLU- 107 8.10 +/- 1.26 0.234% * 0.0794% (0.03 1.0 10.00 0.02 0.20) = 0.001% HA GLU- 54 - HG2 GLU- 56 8.21 +/- 0.97 0.145% * 0.1089% (0.42 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HG2 GLU- 56 11.76 +/- 2.86 0.079% * 0.1051% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 107 8.53 +/- 1.72 0.195% * 0.0257% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 75 11.58 +/- 2.84 0.024% * 0.1236% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG2 GLU- 56 13.13 +/- 3.48 0.047% * 0.0584% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 75 11.42 +/- 2.67 0.020% * 0.1241% (0.48 1.0 1.00 0.02 0.28) = 0.000% T HA ALA 42 - HG2 GLU- 56 17.11 +/- 4.35 0.004% * 0.6738% (0.26 1.0 10.00 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 75 18.99 +/- 4.45 0.003% * 0.8153% (0.32 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 56 26.80 +/- 8.92 0.017% * 0.0890% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 109 15.13 +/- 2.72 0.031% * 0.0413% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 109 13.88 +/- 3.39 0.044% * 0.0237% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 75 20.71 +/- 4.69 0.001% * 1.0763% (0.42 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 56 26.28 +/- 9.05 0.050% * 0.0195% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 75 18.15 +/- 4.40 0.005% * 0.1995% (0.08 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 GLU- 56 24.67 +/- 7.95 0.013% * 0.0629% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 75 17.70 +/- 4.59 0.010% * 0.0761% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 GLU- 56 14.29 +/- 3.81 0.045% * 0.0165% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 109 - HG3 GLU- 75 19.97 +/- 5.16 0.002% * 0.2354% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 109 27.57 +/- 9.22 0.020% * 0.0185% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 75 16.37 +/- 4.58 0.005% * 0.0707% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 73 - HG3 GLU- 107 19.36 +/- 4.26 0.002% * 0.1938% (0.08 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 73 - HG3 GLU- 109 19.91 +/- 4.01 0.001% * 0.1922% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 26.66 +/- 7.61 0.005% * 0.0379% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 109 17.33 +/- 2.84 0.004% * 0.0415% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 28.97 +/- 9.67 0.004% * 0.0441% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 107 14.14 +/- 2.26 0.004% * 0.0417% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 56 25.43 +/- 8.13 0.002% * 0.0584% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 19.60 +/- 5.12 0.012% * 0.0100% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 26.89 +/- 8.67 0.003% * 0.0375% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 22.37 +/- 4.49 0.001% * 0.1272% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 75 22.50 +/- 5.50 0.001% * 0.1123% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 28.54 +/- 9.08 0.002% * 0.0444% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 107 16.13 +/- 2.99 0.003% * 0.0238% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 107 16.81 +/- 3.28 0.002% * 0.0418% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 21.93 +/- 4.90 0.001% * 0.0707% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 27.30 +/- 8.88 0.003% * 0.0186% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 56 22.53 +/- 4.11 0.000% * 0.1025% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 56 23.47 +/- 4.39 0.000% * 0.1022% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 28.43 +/- 6.58 0.001% * 0.0425% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 109 28.14 +/- 4.53 0.000% * 0.2727% (0.11 1.0 10.00 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 107 27.85 +/- 4.72 0.000% * 0.2749% (0.11 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 19.62 +/- 4.51 0.002% * 0.0101% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 107 25.51 +/- 4.80 0.000% * 0.0673% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 27.80 +/- 5.26 0.000% * 0.1318% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 109 28.71 +/- 6.39 0.001% * 0.0237% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 109 25.65 +/- 4.47 0.000% * 0.0667% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA VAL 73 - HG2 GLU- 56 23.82 +/- 3.91 0.000% * 0.0475% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 27.99 +/- 5.92 0.000% * 0.0429% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 75 26.58 +/- 5.56 0.000% * 0.0553% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 24.49 +/- 4.93 0.000% * 0.0247% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 107 28.22 +/- 5.79 0.000% * 0.0238% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 4 diagonal assignments: HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept HG3 GLU- 107 - HG3 GLU- 107 (0.06) kept HG3 GLU- 109 - HG3 GLU- 109 (0.04) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 56 chemical-shift based assignments, quality = 0.137, support = 3.57, residual support = 25.3: O HB3 GLU- 75 - HG3 GLU- 75 2.58 +/- 0.24 56.442% * 70.3228% (0.16 10.0 1.00 3.72 27.76) = 82.037% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.79 +/- 0.26 37.215% * 23.3420% (0.05 10.0 10.00 2.90 13.88) = 17.954% kept T HB3 GLU- 107 - HG3 GLU- 109 7.35 +/- 1.92 0.610% * 0.2309% (0.05 1.0 10.00 0.02 0.20) = 0.003% HB VAL 105 - HG3 GLU- 109 9.91 +/- 3.07 2.275% * 0.0603% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HG3 GLU- 107 7.93 +/- 1.83 0.605% * 0.0610% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 107 8.19 +/- 1.97 0.949% * 0.0155% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 75 16.08 +/- 4.70 0.067% * 0.1773% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG2 GLU- 56 24.49 +/- 8.31 0.074% * 0.1584% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 107 5.53 +/- 0.74 0.739% * 0.0155% (0.03 1.0 1.00 0.02 7.50) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 11.36 +/- 2.68 0.030% * 0.2040% (0.45 1.0 1.00 0.02 0.28) = 0.000% HB2 LYS+ 108 - HG3 GLU- 109 6.79 +/- 1.14 0.386% * 0.0153% (0.03 1.0 1.00 0.02 5.79) = 0.000% HB3 LYS+ 110 - HG3 GLU- 109 6.51 +/- 0.92 0.352% * 0.0153% (0.03 1.0 1.00 0.02 11.93) = 0.000% HB3 PRO 112 - HG3 GLU- 75 16.93 +/- 4.47 0.019% * 0.1887% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 75 15.49 +/- 4.79 0.015% * 0.2004% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 14.40 +/- 3.62 0.017% * 0.1562% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG2 GLU- 56 26.86 +/- 9.15 0.004% * 0.6439% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG2 GLU- 56 14.63 +/- 3.73 0.015% * 0.1311% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG2 GLU- 56 13.40 +/- 3.37 0.011% * 0.1712% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 109 10.41 +/- 1.69 0.028% * 0.0568% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 GLU- 56 24.25 +/- 8.07 0.011% * 0.1488% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 75 13.75 +/- 2.64 0.007% * 0.1887% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 107 15.42 +/- 3.54 0.023% * 0.0574% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 GLU- 56 14.21 +/- 4.26 0.014% * 0.0903% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 109 11.03 +/- 1.80 0.020% * 0.0534% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 75 15.88 +/- 3.88 0.005% * 0.1934% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 56 18.09 +/- 4.90 0.006% * 0.1311% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 20.57 +/- 5.27 0.015% * 0.0475% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 75 20.62 +/- 4.21 0.001% * 0.7672% (0.17 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 109 14.44 +/- 2.91 0.007% * 0.0582% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 17.30 +/- 4.34 0.007% * 0.0510% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 75 18.94 +/- 4.54 0.002% * 0.1562% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 107 13.62 +/- 2.11 0.004% * 0.0574% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 109 15.50 +/- 3.28 0.003% * 0.0568% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 107 15.57 +/- 2.94 0.003% * 0.0588% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 107 14.10 +/- 1.89 0.003% * 0.0539% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 75 22.36 +/- 5.62 0.001% * 0.2040% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 75 20.04 +/- 4.61 0.001% * 0.1075% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 20.29 +/- 4.90 0.002% * 0.0470% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 17.44 +/- 3.46 0.001% * 0.0614% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG2 GLU- 56 23.99 +/- 6.26 0.000% * 0.1682% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 17.22 +/- 3.19 0.001% * 0.0621% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 56 24.36 +/- 8.18 0.002% * 0.0428% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 27.34 +/- 9.07 0.001% * 0.0428% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 109 20.48 +/- 5.41 0.002% * 0.0212% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 56 22.64 +/- 4.29 0.000% * 0.1712% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 21.63 +/- 4.67 0.001% * 0.0510% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 107 20.39 +/- 4.63 0.001% * 0.0214% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG2 GLU- 56 26.94 +/- 6.07 0.000% * 0.1623% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG2 GLU- 56 26.00 +/- 4.05 0.000% * 0.1584% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG2 GLU- 56 25.09 +/- 4.86 0.000% * 0.0590% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 107 29.77 +/- 5.19 0.000% * 0.0621% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 109 26.70 +/- 4.64 0.000% * 0.0470% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 107 26.62 +/- 4.52 0.000% * 0.0475% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 27.24 +/- 5.52 0.000% * 0.0327% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 109 27.82 +/- 6.14 0.000% * 0.0324% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 109 30.07 +/- 5.06 0.000% * 0.0614% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: HB3 LYS+ 32 - HB3 LYS+ 32 (0.46) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (4.97, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.0772, support = 2.39, residual support = 6.59: HA ILE 68 - HB3 PRO 31 8.64 +/- 4.75 100.000% *100.0000% (0.08 2.39 6.59) = 100.000% kept Distance limit 5.50 A violated in 11 structures by 3.77 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 13 chemical-shift based assignments, quality = 0.0326, support = 0.475, residual support = 3.94: HB2 LEU 43 - HB3 PRO 31 8.49 +/- 3.20 47.227% * 51.3649% (0.03 0.53 4.52) = 87.232% kept HB3 GLU- 75 - HB3 PRO 31 13.18 +/- 3.41 10.896% * 27.1777% (0.07 0.13 0.02) = 10.649% kept HB2 LYS+ 110 - HB3 PRO 31 17.38 +/- 3.93 5.469% * 2.3000% (0.03 0.02 0.02) = 0.452% HD3 LYS+ 110 - HB3 PRO 31 16.59 +/- 3.68 3.896% * 2.6752% (0.04 0.02 0.02) = 0.375% HB2 GLU- 45 - HB3 PRO 31 13.04 +/- 3.43 4.570% * 1.7734% (0.03 0.02 0.02) = 0.291% HG3 PRO 86 - HB3 PRO 31 14.38 +/- 3.12 8.093% * 0.8275% (0.01 0.02 0.02) = 0.241% HB VAL 65 - HB3 PRO 31 14.47 +/- 4.43 7.946% * 0.7291% (0.01 0.02 0.02) = 0.208% HA1 GLY 58 - HB3 PRO 31 15.36 +/- 3.85 6.686% * 0.7299% (0.01 0.02 0.02) = 0.175% HG3 ARG+ 53 - HB3 PRO 31 19.11 +/- 3.27 0.667% * 4.6317% (0.07 0.02 0.02) = 0.111% HB3 LYS+ 120 - HB3 PRO 31 22.00 +/- 4.54 0.671% * 4.3620% (0.07 0.02 0.02) = 0.105% HB VAL 125 - HB3 PRO 31 20.06 +/- 6.72 1.298% * 1.7734% (0.03 0.02 0.02) = 0.083% HB VAL 87 - HB3 PRO 31 16.85 +/- 2.38 1.561% * 0.8275% (0.01 0.02 0.02) = 0.046% HB VAL 62 - HB3 PRO 31 17.01 +/- 3.41 1.019% * 0.8275% (0.01 0.02 0.02) = 0.030% Distance limit 4.35 A violated in 15 structures by 3.69 A, eliminated. Peak unassigned. Peak 1895 (1.63, 2.06, 36.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (1.28, 2.07, 36.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (0.72, 2.07, 36.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (4.98, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1899 (1.99, 1.96, 35.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1909 (2.23, 2.25, 35.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (8.83, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 0.0199, residual support = 0.133: HN LYS+ 60 - HB2 LYS+ 66 9.79 +/- 2.76 47.499% * 32.4897% (0.85 0.02 0.19) = 65.382% kept HN LYS+ 32 - HB2 LYS+ 66 12.52 +/- 3.88 21.102% * 24.8848% (0.65 0.02 0.02) = 22.248% kept HN LYS+ 32 - HB3 LYS+ 72 11.91 +/- 4.23 25.367% * 7.0660% (0.19 0.02 0.02) = 7.594% kept HN ASN 57 - HB2 LYS+ 66 14.63 +/- 2.68 5.095% * 20.5102% (0.54 0.02 0.02) = 4.428% kept HN LYS+ 60 - HB3 LYS+ 72 20.58 +/- 4.29 0.809% * 9.2254% (0.24 0.02 0.02) = 0.316% HN ASN 57 - HB3 LYS+ 72 25.27 +/- 3.43 0.127% * 5.8238% (0.15 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 15 structures by 2.23 A, eliminated. Peak unassigned. Peak 1912 (4.43, 1.66, 34.55 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 1.75, residual support = 1.06: HA VAL 73 - HB3 MET 97 8.66 +/- 2.11 18.384% * 73.7438% (0.72 2.25 1.24) = 56.327% kept HA VAL 99 - HB3 MET 97 6.44 +/- 0.72 53.430% * 19.0340% (0.36 1.14 0.83) = 42.254% kept HA ILE 100 - HB3 MET 97 9.09 +/- 1.09 7.295% * 3.2161% (0.12 0.59 0.54) = 0.975% kept HA LYS+ 66 - HB3 MET 97 11.64 +/- 4.07 15.976% * 0.5561% (0.61 0.02 0.02) = 0.369% HA ASN 89 - HB3 MET 97 12.72 +/- 2.34 1.396% * 0.5619% (0.62 0.02 0.02) = 0.033% HB THR 24 - HB3 MET 97 17.25 +/- 3.63 0.391% * 0.8078% (0.88 0.02 0.02) = 0.013% HA ILE 101 - HB3 MET 97 11.04 +/- 1.30 2.238% * 0.1249% (0.14 0.02 0.02) = 0.012% HA LYS+ 111 - HB3 MET 97 19.59 +/- 4.01 0.277% * 0.8096% (0.89 0.02 0.02) = 0.009% HA THR 24 - HB3 MET 97 16.83 +/- 3.44 0.398% * 0.3328% (0.36 0.02 0.02) = 0.006% HA GLU- 50 - HB3 MET 97 17.79 +/- 3.04 0.161% * 0.2251% (0.25 0.02 0.02) = 0.002% HA CYS 121 - HB3 MET 97 22.76 +/- 3.74 0.053% * 0.5879% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.52 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 26 chemical-shift based assignments, quality = 0.331, support = 3.48, residual support = 16.6: T HA VAL 73 - HB3 LYS+ 72 4.79 +/- 0.26 48.722% * 38.6218% (0.23 10.00 4.03 19.89) = 81.568% kept T HA LYS+ 60 - HB2 LYS+ 66 9.48 +/- 3.05 6.667% * 54.5357% (0.87 10.00 0.76 0.19) = 15.760% kept HA VAL 94 - HB3 LYS+ 72 6.12 +/- 1.91 24.381% * 1.2869% (0.04 1.00 4.32 26.43) = 1.360% kept HB THR 61 - HB2 LYS+ 66 8.34 +/- 2.62 13.222% * 2.2422% (0.19 1.00 1.42 0.71) = 1.285% kept T HA VAL 73 - HB2 LYS+ 66 15.82 +/- 3.25 0.227% * 1.5971% (0.97 10.00 0.02 0.02) = 0.016% HA2 GLY 26 - HB2 LYS+ 66 13.63 +/- 3.96 0.397% * 0.1541% (0.94 1.00 0.02 0.02) = 0.003% HA SER 88 - HB3 LYS+ 72 14.39 +/- 3.68 4.033% * 0.0096% (0.06 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB2 LYS+ 66 14.21 +/- 4.12 0.347% * 0.1097% (0.67 1.00 0.02 0.02) = 0.002% HA ASN 89 - HB3 LYS+ 72 11.73 +/- 2.39 0.861% * 0.0301% (0.18 1.00 0.02 0.02) = 0.001% HA THR 38 - HB2 LYS+ 66 14.36 +/- 2.19 0.133% * 0.1541% (0.94 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB2 LYS+ 66 13.84 +/- 3.06 0.221% * 0.0904% (0.55 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 LYS+ 66 14.66 +/- 2.68 0.130% * 0.1279% (0.78 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB2 LYS+ 66 17.02 +/- 2.51 0.052% * 0.1334% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 LYS+ 72 16.68 +/- 3.91 0.213% * 0.0323% (0.20 1.00 0.02 0.02) = 0.000% HA THR 38 - HB3 LYS+ 72 15.16 +/- 3.27 0.180% * 0.0373% (0.23 1.00 0.02 0.02) = 0.000% T HA LYS+ 60 - HB3 LYS+ 72 20.33 +/- 4.50 0.017% * 0.3464% (0.21 10.00 0.02 0.02) = 0.000% HA ASN 89 - HB2 LYS+ 66 19.18 +/- 3.27 0.024% * 0.1244% (0.75 1.00 0.02 0.02) = 0.000% HA VAL 94 - HB2 LYS+ 66 16.08 +/- 3.15 0.089% * 0.0246% (0.15 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 LYS+ 72 20.00 +/- 3.08 0.023% * 0.0373% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 LYS+ 66 27.36 +/- 5.15 0.004% * 0.1432% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 LYS+ 72 20.50 +/- 3.06 0.016% * 0.0265% (0.16 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 LYS+ 66 21.44 +/- 4.56 0.011% * 0.0398% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 LYS+ 72 21.28 +/- 3.76 0.008% * 0.0346% (0.21 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 LYS+ 72 23.33 +/- 3.61 0.008% * 0.0219% (0.13 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 LYS+ 72 25.59 +/- 3.82 0.003% * 0.0309% (0.19 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 LYS+ 72 21.33 +/- 4.66 0.011% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 22 chemical-shift based assignments, quality = 0.466, support = 0.548, residual support = 0.218: HG3 GLU- 75 - HB3 MET 97 11.85 +/- 3.61 11.231% * 59.2692% (0.62 0.69 0.32) = 62.220% kept HG3 GLU- 18 - HB3 MET 97 10.39 +/- 3.53 10.287% * 16.7363% (0.34 0.36 0.02) = 16.094% kept HG3 GLU- 18 - HB VAL 99 10.79 +/- 4.34 19.950% * 5.8243% (0.10 0.40 0.02) = 10.862% kept HG3 GLU- 75 - HB VAL 99 12.44 +/- 5.04 16.007% * 5.3254% (0.19 0.20 0.15) = 7.968% kept HA1 GLY 58 - HB VAL 99 15.36 +/- 6.38 16.441% * 1.2750% (0.08 0.12 0.02) = 1.960% kept HG3 MET 126 - HB3 MET 97 17.81 +/- 9.02 4.148% * 0.4952% (0.18 0.02 0.02) = 0.192% HG3 MET 126 - HB VAL 99 16.07 +/- 9.40 10.283% * 0.1543% (0.06 0.02 0.02) = 0.148% HB VAL 80 - HB VAL 99 16.25 +/- 4.53 3.727% * 0.3590% (0.13 0.02 0.02) = 0.125% HA1 GLY 58 - HB3 MET 97 16.46 +/- 4.65 1.497% * 0.6986% (0.25 0.02 0.02) = 0.098% HB VAL 80 - HB3 MET 97 16.57 +/- 3.21 0.856% * 1.1521% (0.41 0.02 0.02) = 0.092% HB2 GLU- 50 - HB3 MET 97 16.42 +/- 3.05 0.740% * 0.7985% (0.29 0.02 0.02) = 0.055% HB2 GLU- 50 - HB VAL 99 16.37 +/- 4.20 1.606% * 0.2488% (0.09 0.02 0.02) = 0.037% HG2 GLU- 56 - HB VAL 99 18.06 +/- 5.71 0.687% * 0.5356% (0.19 0.02 0.02) = 0.034% HG2 GLU- 56 - HB3 MET 97 19.26 +/- 5.31 0.210% * 1.7188% (0.62 0.02 0.02) = 0.034% HG3 GLU- 109 - HB VAL 99 18.93 +/- 5.43 1.113% * 0.1893% (0.07 0.02 0.02) = 0.020% HG3 MET 118 - HB VAL 99 19.38 +/- 4.27 0.307% * 0.3812% (0.14 0.02 0.02) = 0.011% HG3 GLU- 107 - HB3 MET 97 21.48 +/- 3.80 0.129% * 0.8669% (0.31 0.02 0.02) = 0.010% HB3 PRO 52 - HB3 MET 97 21.67 +/- 3.49 0.068% * 1.4261% (0.51 0.02 0.02) = 0.009% HG3 GLU- 107 - HB VAL 99 18.76 +/- 4.06 0.359% * 0.2701% (0.10 0.02 0.02) = 0.009% HG3 MET 118 - HB3 MET 97 22.39 +/- 3.49 0.065% * 1.2234% (0.44 0.02 0.02) = 0.007% HB3 PRO 52 - HB VAL 99 20.35 +/- 5.48 0.171% * 0.4444% (0.16 0.02 0.02) = 0.007% HG3 GLU- 109 - HB3 MET 97 21.93 +/- 4.48 0.117% * 0.6075% (0.22 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 8 structures by 1.16 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1915 (2.14, 2.36, 34.32 ppm): 9 chemical-shift based assignments, quality = 0.26, support = 3.13, residual support = 36.3: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 99.950% * 98.2569% (0.26 10.0 1.00 3.13 36.33) = 100.000% kept HB3 GLU- 75 - HB2 LYS+ 78 7.72 +/- 1.59 0.046% * 0.0985% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 28 - HB2 LYS+ 78 18.85 +/- 4.80 0.001% * 1.2828% (0.34 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 LYS+ 78 14.37 +/- 3.58 0.002% * 0.1241% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 15.76 +/- 3.34 0.001% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 21.58 +/- 5.38 0.000% * 0.1283% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 24.76 +/- 6.06 0.000% * 0.0299% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 18.24 +/- 4.26 0.000% * 0.0254% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 LYS+ 78 26.84 +/- 6.09 0.000% * 0.0286% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): 8 chemical-shift based assignments, quality = 0.685, support = 0.0198, residual support = 0.0198: HB VAL 99 - HB2 LYS+ 66 14.50 +/- 4.73 21.478% * 27.0674% (0.87 0.02 0.02) = 44.211% kept HD3 LYS+ 55 - HB2 LYS+ 66 15.38 +/- 3.17 12.458% * 27.0674% (0.87 0.02 0.02) = 25.643% kept HB VAL 99 - HB3 LYS+ 72 12.28 +/- 3.36 32.489% * 9.3240% (0.30 0.02 0.02) = 23.037% kept HG3 ARG+ 84 - HB3 LYS+ 72 13.00 +/- 3.20 26.846% * 1.6475% (0.05 0.02 0.02) = 3.363% kept HB3 MET 126 - HB3 LYS+ 72 19.87 +/- 8.21 3.700% * 5.3260% (0.17 0.02 0.02) = 1.498% kept HB3 MET 126 - HB2 LYS+ 66 24.08 +/- 8.25 1.224% * 15.4611% (0.49 0.02 0.02) = 1.439% kept HG3 ARG+ 84 - HB2 LYS+ 66 22.49 +/- 4.68 1.369% * 4.7827% (0.15 0.02 0.02) = 0.498% HD3 LYS+ 55 - HB3 LYS+ 72 25.39 +/- 3.51 0.437% * 9.3240% (0.30 0.02 0.02) = 0.310% Distance limit 4.93 A violated in 20 structures by 4.06 A, eliminated. Peak unassigned. Peak 1917 (1.67, 1.66, 34.47 ppm): 2 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.36) kept HB VAL 99 - HB VAL 99 (0.05) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 14 chemical-shift based assignments, quality = 0.551, support = 4.08, residual support = 42.7: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 93.676% * 44.2770% (0.55 10.0 1.00 3.99 42.68) = 93.699% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.81 +/- 0.22 6.169% * 45.1715% (0.56 10.0 1.00 5.41 42.68) = 6.295% kept T HG LEU 74 - HB3 LYS+ 72 7.84 +/- 1.36 0.028% * 8.7798% (0.11 1.0 10.00 2.45 3.32) = 0.006% T HG LEU 74 - HB2 LYS+ 66 14.79 +/- 4.76 0.006% * 1.4756% (0.11 1.0 10.00 0.34 0.02) = 0.000% HG LEU 43 - HB2 LYS+ 66 8.67 +/- 2.45 0.053% * 0.0386% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB3 LYS+ 72 6.90 +/- 1.05 0.048% * 0.0101% (0.13 1.0 1.00 0.02 2.00) = 0.000% QG2 VAL 80 - HB3 LYS+ 72 10.65 +/- 2.48 0.014% * 0.0139% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB2 LYS+ 66 15.87 +/- 4.30 0.001% * 0.0436% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 72 13.67 +/- 3.29 0.001% * 0.0392% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 66 16.67 +/- 4.42 0.001% * 0.0445% (0.55 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 11.89 +/- 1.12 0.001% * 0.0099% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 19.13 +/- 4.57 0.000% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 23.62 +/- 4.41 0.000% * 0.0417% (0.52 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 27.88 +/- 4.41 0.000% * 0.0410% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 16 chemical-shift based assignments, quality = 0.72, support = 0.993, residual support = 1.23: QG2 THR 61 - HB2 LYS+ 66 6.38 +/- 2.36 36.292% * 38.1649% (0.87 0.67 0.71) = 77.957% kept HG LEU 74 - HB3 LYS+ 72 7.84 +/- 1.36 7.489% * 30.8791% (0.19 2.45 3.32) = 13.016% kept QG2 THR 95 - HB3 LYS+ 72 7.15 +/- 1.57 18.136% * 5.2001% (0.03 2.67 4.62) = 5.308% kept HG LEU 74 - HB2 LYS+ 66 14.79 +/- 4.76 1.532% * 20.0613% (0.89 0.34 0.02) = 1.729% kept QG2 THR 96 - HB3 LYS+ 72 7.57 +/- 2.76 15.449% * 1.9842% (0.15 0.20 0.02) = 1.725% kept HG3 LYS+ 32 - HB2 LYS+ 66 12.79 +/- 4.42 3.534% * 0.3639% (0.28 0.02 0.02) = 0.072% QG2 THR 96 - HB2 LYS+ 66 12.42 +/- 3.49 1.065% * 0.9440% (0.72 0.02 0.02) = 0.057% QB ALA 33 - HB2 LYS+ 66 13.26 +/- 3.55 2.340% * 0.3639% (0.28 0.02 0.02) = 0.048% QB ALA 33 - HB3 LYS+ 72 11.70 +/- 4.12 10.011% * 0.0780% (0.06 0.02 0.02) = 0.044% QG2 THR 79 - HB3 LYS+ 72 11.35 +/- 2.38 1.996% * 0.1533% (0.12 0.02 0.02) = 0.017% QG2 THR 79 - HB2 LYS+ 66 19.72 +/- 4.94 0.332% * 0.7151% (0.54 0.02 0.02) = 0.013% QG2 THR 95 - HB2 LYS+ 66 12.22 +/- 3.15 0.745% * 0.1819% (0.14 0.02 0.02) = 0.008% HG3 LYS+ 32 - HB3 LYS+ 72 13.05 +/- 3.27 0.992% * 0.0780% (0.06 0.02 0.02) = 0.004% QG2 THR 61 - HB3 LYS+ 72 17.95 +/- 3.87 0.042% * 0.2439% (0.19 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB2 LYS+ 66 25.75 +/- 4.81 0.018% * 0.4847% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LYS+ 72 22.12 +/- 4.71 0.028% * 0.1039% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 2.07, residual support = 3.29: QG2 THR 95 - HB3 MET 97 5.26 +/- 2.23 54.488% * 9.7609% (0.29 1.24 1.45) = 37.591% kept QG2 THR 96 - HB3 MET 97 5.23 +/- 0.83 38.780% * 13.4507% (0.31 1.57 4.57) = 36.868% kept HG LEU 74 - HB3 MET 97 8.55 +/- 2.27 4.744% * 76.0155% (0.69 4.01 4.14) = 25.491% kept QG2 THR 61 - HB3 MET 97 14.16 +/- 4.63 1.845% * 0.3614% (0.66 0.02 0.02) = 0.047% QG2 THR 79 - HB3 MET 97 14.91 +/- 3.35 0.125% * 0.3526% (0.64 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB3 MET 97 21.74 +/- 4.54 0.018% * 0.0589% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 14 chemical-shift based assignments, quality = 0.419, support = 2.56, residual support = 2.53: HG LEU 74 - HB3 MET 97 8.55 +/- 2.27 12.956% * 61.0562% (0.46 4.01 4.14) = 51.992% kept QG2 VAL 99 - HB3 MET 97 5.96 +/- 1.65 37.325% * 11.3686% (0.28 1.22 0.83) = 27.890% kept QG2 VAL 73 - HB3 MET 97 8.14 +/- 2.47 15.067% * 10.5044% (0.31 1.02 1.24) = 10.403% kept HG13 ILE 68 - HB3 MET 97 8.32 +/- 2.23 9.653% * 9.1543% (0.76 0.36 0.23) = 5.808% kept QD1 LEU 67 - HB3 MET 97 9.33 +/- 3.36 12.088% * 4.5567% (0.79 0.17 0.02) = 3.620% kept QG1 VAL 40 - HB3 MET 97 11.79 +/- 3.68 7.057% * 0.2453% (0.37 0.02 0.02) = 0.114% QG1 VAL 47 - HB3 MET 97 11.40 +/- 2.83 2.639% * 0.5423% (0.81 0.02 0.02) = 0.094% QG2 VAL 47 - HB3 MET 97 11.55 +/- 2.49 1.467% * 0.2878% (0.43 0.02 0.02) = 0.028% QG2 VAL 105 - HB3 MET 97 13.94 +/- 2.98 0.500% * 0.5459% (0.82 0.02 0.02) = 0.018% QG1 VAL 80 - HB3 MET 97 13.96 +/- 2.80 0.558% * 0.4570% (0.68 0.02 0.02) = 0.017% QG2 VAL 87 - HB3 MET 97 15.57 +/- 2.44 0.212% * 0.5175% (0.77 0.02 0.02) = 0.007% QG2 VAL 125 - HB3 MET 97 17.59 +/- 5.65 0.301% * 0.2663% (0.40 0.02 0.02) = 0.005% QG1 VAL 122 - HB3 MET 97 17.93 +/- 2.60 0.100% * 0.3758% (0.56 0.02 0.02) = 0.002% QG2 VAL 122 - HB3 MET 97 18.86 +/- 3.00 0.077% * 0.1218% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 5.22, residual support = 19.9: HN VAL 73 - HB3 LYS+ 72 3.70 +/- 0.54 98.703% * 98.6477% (0.22 5.22 19.89) = 99.994% kept HN LYS+ 20 - HB3 LYS+ 72 10.99 +/- 2.69 0.949% * 0.4345% (0.25 0.02 0.02) = 0.004% HN VAL 80 - HB3 LYS+ 72 12.46 +/- 2.41 0.274% * 0.4512% (0.26 0.02 0.02) = 0.001% HN THR 39 - HB3 LYS+ 72 15.15 +/- 3.22 0.075% * 0.4665% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 30 chemical-shift based assignments, quality = 0.821, support = 1.55, residual support = 2.23: HN GLY 114 - HG2 GLN 102 8.86 +/- 3.49 11.297% * 61.1301% (0.97 1.68 2.38) = 77.683% kept HN GLY 114 - HG3 GLN 102 8.47 +/- 3.56 15.285% * 8.4478% (0.16 1.39 2.38) = 14.525% kept HN VAL 99 - HG2 GLN 102 10.33 +/- 2.17 1.656% * 24.6514% (0.78 0.84 0.84) = 4.593% kept HN ASN 76 - HB3 LYS+ 78 7.41 +/- 0.96 14.752% * 1.0241% (0.14 0.20 0.02) = 1.699% kept HN ASN 76 - HG2 GLN 102 11.75 +/- 4.28 6.218% * 0.7332% (0.98 0.02 0.02) = 0.513% kept HN GLY 114 - HG2 MET 126 16.11 +/- 6.30 4.124% * 0.4952% (0.66 0.02 0.02) = 0.230% HN VAL 99 - HG2 MET 126 16.09 +/- 9.14 4.201% * 0.4000% (0.53 0.02 0.02) = 0.189% HN VAL 99 - HG3 MET 126 15.74 +/- 9.26 7.963% * 0.1242% (0.17 0.02 0.02) = 0.111% HN ASN 76 - HG2 MET 126 19.79 +/- 8.97 1.417% * 0.4985% (0.66 0.02 0.02) = 0.079% HN ASN 76 - HG3 GLN 102 11.62 +/- 3.95 5.779% * 0.1220% (0.16 0.02 0.02) = 0.079% HN VAL 99 - HB3 LYS+ 78 15.82 +/- 7.07 7.027% * 0.0843% (0.11 0.02 0.02) = 0.067% HN GLY 114 - HG3 MET 126 15.75 +/- 6.20 3.268% * 0.1537% (0.20 0.02 0.02) = 0.056% HN ALA 91 - HG2 GLN 102 10.63 +/- 2.05 1.414% * 0.2043% (0.27 0.02 0.02) = 0.032% HN ALA 91 - HG2 MET 126 15.51 +/- 7.31 1.972% * 0.1389% (0.19 0.02 0.02) = 0.031% HN ASN 76 - HG3 MET 126 19.23 +/- 9.06 1.523% * 0.1547% (0.21 0.02 0.02) = 0.027% HN ALA 91 - HG3 MET 126 15.09 +/- 7.41 4.645% * 0.0431% (0.06 0.02 0.02) = 0.023% HN VAL 99 - HG3 GLN 102 10.70 +/- 1.97 1.211% * 0.0979% (0.13 0.02 0.84) = 0.013% HN GLU- 50 - HG2 GLN 102 18.81 +/- 4.47 0.228% * 0.4754% (0.63 0.02 0.02) = 0.012% HN ALA 91 - HG3 GLN 102 10.35 +/- 2.11 3.037% * 0.0340% (0.05 0.02 0.02) = 0.012% HN GLU- 109 - HG2 MET 126 17.01 +/- 5.21 1.008% * 0.0875% (0.12 0.02 0.02) = 0.010% HN GLU- 109 - HG2 GLN 102 14.24 +/- 2.22 0.283% * 0.1287% (0.17 0.02 0.02) = 0.004% HN GLU- 50 - HG2 MET 126 24.95 +/- 7.39 0.091% * 0.3232% (0.43 0.02 0.02) = 0.003% HN GLU- 50 - HG3 GLN 102 19.04 +/- 4.49 0.225% * 0.0791% (0.11 0.02 0.02) = 0.002% HN GLU- 109 - HG3 MET 126 16.98 +/- 4.53 0.513% * 0.0272% (0.04 0.02 0.02) = 0.002% HN ALA 91 - HB3 LYS+ 78 15.90 +/- 3.76 0.396% * 0.0293% (0.04 0.02 0.02) = 0.001% HN GLU- 50 - HG3 MET 126 24.55 +/- 7.41 0.090% * 0.1003% (0.13 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 78 17.78 +/- 3.37 0.073% * 0.1043% (0.14 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLN 102 14.43 +/- 1.93 0.243% * 0.0214% (0.03 0.02 0.02) = 0.001% HN GLU- 109 - HB3 LYS+ 78 22.27 +/- 5.88 0.051% * 0.0184% (0.02 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 24.81 +/- 4.89 0.008% * 0.0681% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.31 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 4.1, residual support = 26.4: HN VAL 94 - HB3 LYS+ 72 5.89 +/- 1.90 77.544% * 97.3965% (0.64 4.10 26.43) = 99.933% kept HN LEU 67 - HB3 LYS+ 72 13.18 +/- 3.67 7.096% * 0.2588% (0.35 0.02 0.02) = 0.024% HN VAL 105 - HB3 LYS+ 72 15.52 +/- 3.31 2.992% * 0.4653% (0.63 0.02 0.02) = 0.018% HN LYS+ 81 - HB3 LYS+ 72 13.28 +/- 2.60 2.863% * 0.2588% (0.35 0.02 0.02) = 0.010% HN ALA 33 - HB3 LYS+ 72 12.96 +/- 4.39 8.455% * 0.0862% (0.12 0.02 0.02) = 0.010% HN GLU- 45 - HB3 LYS+ 72 16.44 +/- 3.05 0.466% * 0.3759% (0.51 0.02 0.02) = 0.002% HN SER 49 - HB3 LYS+ 72 19.33 +/- 2.85 0.179% * 0.3939% (0.53 0.02 0.02) = 0.001% HN LYS+ 117 - HB3 LYS+ 72 19.75 +/- 3.73 0.245% * 0.1678% (0.23 0.02 0.02) = 0.001% HN MET 118 - HB3 LYS+ 72 21.27 +/- 3.64 0.120% * 0.2785% (0.38 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 72 23.52 +/- 3.63 0.041% * 0.3182% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.98 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 4.65, residual support = 42.7: O HN LYS+ 72 - HB3 LYS+ 72 3.16 +/- 0.44 99.968% * 99.9063% (0.41 10.0 4.65 42.68) = 100.000% kept HN LEU 43 - HB3 LYS+ 72 14.40 +/- 3.14 0.032% * 0.0937% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (4.79, 2.18, 34.01 ppm): 20 chemical-shift based assignments, quality = 0.498, support = 2.11, residual support = 14.3: HA ASN 89 - HG2 GLN 102 6.31 +/- 2.02 33.516% * 48.8053% (0.22 3.33 25.56) = 54.194% kept HA LYS+ 113 - HG2 GLN 102 8.22 +/- 3.98 35.495% * 37.9090% (0.84 0.68 1.06) = 44.580% kept HA ASP- 115 - HG2 GLN 102 11.74 +/- 3.20 3.705% * 7.6864% (0.54 0.21 0.02) = 0.944% kept HA GLU- 107 - HG2 MET 126 15.13 +/- 5.55 6.719% * 0.3699% (0.28 0.02 0.02) = 0.082% HA LYS+ 113 - HG2 MET 126 16.28 +/- 6.32 1.772% * 0.8511% (0.64 0.02 0.02) = 0.050% HA PRO 116 - HG2 GLN 102 11.16 +/- 2.38 1.369% * 0.9071% (0.68 0.02 0.02) = 0.041% HA LYS+ 113 - HG3 MET 126 15.85 +/- 6.35 3.396% * 0.3023% (0.23 0.02 0.02) = 0.034% HA ASN 89 - HG2 MET 126 13.24 +/- 6.56 4.303% * 0.2221% (0.17 0.02 0.02) = 0.032% HA ASN 89 - HG3 MET 126 12.65 +/- 6.78 6.099% * 0.0789% (0.06 0.02 0.02) = 0.016% HA GLU- 107 - HG3 MET 126 15.22 +/- 4.92 1.968% * 0.1314% (0.10 0.02 0.02) = 0.009% HA GLU- 107 - HG2 GLN 102 13.99 +/- 2.49 0.327% * 0.4880% (0.36 0.02 0.02) = 0.005% HA PRO 116 - HG2 MET 126 15.90 +/- 5.11 0.207% * 0.6876% (0.51 0.02 0.02) = 0.005% HA ASP- 115 - HG2 MET 126 17.18 +/- 5.38 0.232% * 0.5457% (0.41 0.02 0.02) = 0.004% HA PRO 116 - HG3 MET 126 15.61 +/- 5.11 0.217% * 0.2442% (0.18 0.02 0.02) = 0.002% HA ASP- 115 - HG3 MET 126 16.89 +/- 5.12 0.180% * 0.1938% (0.14 0.02 0.02) = 0.001% HA LYS+ 113 - HB3 LYS+ 78 17.25 +/- 3.68 0.139% * 0.1836% (0.14 0.02 0.02) = 0.001% HA PRO 116 - HB3 LYS+ 78 19.05 +/- 3.37 0.145% * 0.1483% (0.11 0.02 0.02) = 0.001% HA ASP- 115 - HB3 LYS+ 78 19.67 +/- 3.70 0.055% * 0.1177% (0.09 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 78 15.78 +/- 2.41 0.133% * 0.0479% (0.04 0.02 0.02) = 0.000% HA GLU- 107 - HB3 LYS+ 78 22.48 +/- 5.64 0.021% * 0.0798% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.37 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 4.62, residual support = 42.7: O HA LYS+ 72 - HB3 LYS+ 72 2.82 +/- 0.22 99.908% * 99.8303% (0.52 10.0 4.62 42.68) = 100.000% kept HA ASN 89 - HB3 LYS+ 72 11.73 +/- 2.39 0.092% * 0.0615% (0.32 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB3 LYS+ 72 23.06 +/- 2.93 0.001% * 0.1081% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 33.93 ppm): 1 diagonal assignment: HB3 LYS+ 72 - HB3 LYS+ 72 (0.46) kept Peak 1931 (1.69, 2.28, 34.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (1.68, 2.22, 34.06 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.48, residual support = 3.2: O HB3 MET 126 - HG3 MET 126 2.57 +/- 0.29 55.376% * 45.3143% (0.51 10.0 1.00 1.00 3.20) = 51.670% kept O HB3 MET 126 - HG2 MET 126 2.66 +/- 0.24 44.439% * 52.8136% (0.30 10.0 1.00 2.00 3.20) = 48.327% kept T HB VAL 99 - HG3 MET 126 16.07 +/- 9.40 0.139% * 1.2370% (0.70 1.0 10.00 0.02 0.02) = 0.004% HB VAL 99 - HG2 MET 126 16.40 +/- 9.26 0.041% * 0.0721% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 MET 126 18.29 +/- 6.91 0.002% * 0.3470% (0.20 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 25.47 +/- 7.50 0.001% * 0.1237% (0.70 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 25.88 +/- 7.70 0.000% * 0.0721% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 18.88 +/- 6.75 0.001% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1933 (0.97, 2.18, 33.97 ppm): 24 chemical-shift based assignments, quality = 0.714, support = 2.63, residual support = 9.71: HG LEU 74 - HG2 GLN 102 7.99 +/- 3.40 32.132% * 95.2305% (0.72 1.00 2.64 9.76) = 99.561% kept HG2 LYS+ 20 - HG2 GLN 102 7.19 +/- 2.42 35.764% * 0.1865% (0.19 1.00 0.02 0.02) = 0.217% T HG LEU 74 - HG3 MET 126 15.91 +/- 7.42 1.508% * 2.0014% (0.20 10.00 0.02 0.02) = 0.098% QG2 ILE 29 - HG2 GLN 102 10.84 +/- 2.56 6.417% * 0.1865% (0.19 1.00 0.02 0.02) = 0.039% HG2 LYS+ 20 - HG2 MET 126 15.23 +/- 7.62 5.859% * 0.1457% (0.14 1.00 0.02 0.02) = 0.028% HG LEU 74 - HG2 MET 126 16.58 +/- 7.21 0.812% * 0.5634% (0.56 1.00 0.02 0.02) = 0.015% HG2 LYS+ 20 - HG3 MET 126 14.61 +/- 7.95 8.557% * 0.0518% (0.05 1.00 0.02 0.02) = 0.014% HG LEU 74 - HB3 LYS+ 78 11.56 +/- 2.31 2.944% * 0.0915% (0.09 1.00 0.02 0.02) = 0.009% QG2 VAL 62 - HG2 GLN 102 16.75 +/- 4.33 1.237% * 0.1454% (0.14 1.00 0.02 0.02) = 0.006% HG12 ILE 68 - HG2 GLN 102 14.30 +/- 3.34 0.732% * 0.1865% (0.19 1.00 0.02 0.02) = 0.004% QG2 ILE 29 - HG2 MET 126 16.79 +/- 5.53 0.543% * 0.1457% (0.14 1.00 0.02 0.02) = 0.003% QG2 VAL 62 - HG2 MET 126 22.09 +/- 7.27 0.387% * 0.1136% (0.11 1.00 0.02 0.02) = 0.001% QG2 ILE 29 - HG3 MET 126 16.41 +/- 5.68 0.625% * 0.0518% (0.05 1.00 0.02 0.02) = 0.001% HG12 ILE 68 - HG2 MET 126 21.19 +/- 7.17 0.162% * 0.1457% (0.14 1.00 0.02 0.02) = 0.001% QG2 VAL 62 - HG3 MET 126 21.68 +/- 7.37 0.513% * 0.0404% (0.04 1.00 0.02 0.02) = 0.001% HG2 LYS+ 20 - HB3 LYS+ 78 16.59 +/- 3.47 0.602% * 0.0237% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 MET 126 20.67 +/- 7.55 0.244% * 0.0518% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 GLN 102 21.99 +/- 4.71 0.040% * 0.2620% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 17.28 +/- 3.68 0.376% * 0.0237% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 78 17.48 +/- 4.83 0.297% * 0.0237% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 MET 126 28.37 +/- 8.37 0.026% * 0.2047% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 LYS+ 78 26.35 +/- 7.28 0.115% * 0.0332% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 MET 126 27.99 +/- 8.47 0.028% * 0.0727% (0.07 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 21.11 +/- 4.95 0.080% * 0.0184% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 14 structures by 3.10 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 12 chemical-shift based assignments, quality = 0.623, support = 4.21, residual support = 24.7: T QG1 VAL 94 - HB3 LYS+ 72 5.01 +/- 1.45 52.143% * 72.4685% (0.65 10.00 4.36 26.43) = 92.694% kept T HG LEU 74 - HB3 LYS+ 72 7.84 +/- 1.36 10.577% * 25.7175% (0.23 10.00 2.45 3.32) = 6.673% kept QB ALA 93 - HB3 LYS+ 72 6.79 +/- 2.03 17.918% * 1.3939% (0.25 1.00 1.03 0.02) = 0.613% kept QD2 LEU 90 - HB3 LYS+ 72 11.12 +/- 3.03 5.557% * 0.0605% (0.55 1.00 0.02 0.02) = 0.008% QD2 LEU 67 - HB3 LYS+ 72 9.32 +/- 2.88 5.208% * 0.0410% (0.37 1.00 0.02 0.02) = 0.005% QD2 LEU 17 - HB3 LYS+ 72 10.44 +/- 2.52 2.810% * 0.0669% (0.60 1.00 0.02 0.02) = 0.005% QD1 ILE 100 - HB3 LYS+ 72 10.47 +/- 2.76 4.754% * 0.0098% (0.09 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB3 LYS+ 72 14.13 +/- 3.13 0.561% * 0.0580% (0.52 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB3 LYS+ 72 16.33 +/- 4.17 0.220% * 0.0710% (0.64 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LYS+ 72 16.41 +/- 4.46 0.197% * 0.0718% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 21.86 +/- 4.01 0.031% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 72 21.71 +/- 3.90 0.024% * 0.0161% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.03 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 8 chemical-shift based assignments, quality = 0.643, support = 5.57, residual support = 26.4: QG2 VAL 94 - HB3 LYS+ 72 4.29 +/- 1.21 81.344% * 98.1946% (0.64 5.58 26.43) = 99.920% kept HG12 ILE 19 - HB3 LYS+ 72 9.06 +/- 3.60 8.553% * 0.3437% (0.63 0.02 0.02) = 0.037% QD1 ILE 19 - HB3 LYS+ 72 7.85 +/- 2.90 6.714% * 0.3649% (0.67 0.02 0.02) = 0.031% HG LEU 67 - HB3 LYS+ 72 12.48 +/- 3.47 2.988% * 0.3110% (0.57 0.02 0.02) = 0.012% QG2 ILE 101 - HB3 LYS+ 72 12.33 +/- 2.88 0.322% * 0.1812% (0.33 0.02 0.02) = 0.001% QG1 VAL 62 - HB3 LYS+ 72 18.51 +/- 3.38 0.034% * 0.1669% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 72 15.23 +/- 2.07 0.037% * 0.1397% (0.26 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LYS+ 72 20.64 +/- 4.59 0.008% * 0.2981% (0.54 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 1 structures by 0.18 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 8 chemical-shift based assignments, quality = 0.515, support = 0.991, residual support = 12.4: T QD1 LEU 23 - HG2 GLN 102 11.85 +/- 3.62 5.569% * 84.3191% (0.85 10.00 0.38 0.36) = 51.562% kept QD1 ILE 101 - HG2 GLN 102 5.90 +/- 0.89 49.179% * 7.2009% (0.15 1.00 1.83 31.33) = 38.889% kept QD1 ILE 101 - HG3 MET 126 11.12 +/- 7.31 16.797% * 2.1996% (0.05 1.00 1.55 0.02) = 4.057% kept QD1 ILE 101 - HG2 MET 126 11.27 +/- 7.35 15.609% * 2.0999% (0.13 1.00 0.60 0.02) = 3.599% kept T QD1 LEU 23 - HG2 MET 126 16.98 +/- 6.32 4.291% * 3.9545% (0.75 10.00 0.02 0.02) = 1.863% kept QD1 LEU 23 - HG3 MET 126 16.63 +/- 6.28 1.147% * 0.1608% (0.30 1.00 0.02 0.02) = 0.020% QD1 ILE 101 - HB3 LYS+ 78 13.53 +/- 5.44 7.145% * 0.0098% (0.02 1.00 0.02 0.02) = 0.008% QD1 LEU 23 - HB3 LYS+ 78 19.26 +/- 4.17 0.264% * 0.0555% (0.11 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 15 chemical-shift based assignments, quality = 0.144, support = 1.43, residual support = 9.98: HN GLN 102 - HG3 MET 126 11.74 +/- 8.35 24.668% * 57.6272% (0.18 1.45 10.70) = 71.693% kept HN GLN 102 - HG2 MET 126 12.26 +/- 8.20 16.662% * 24.9799% (0.07 1.62 10.70) = 20.991% kept HN GLN 102 - HB2 LYS+ 113 8.49 +/- 4.70 37.282% * 3.4890% (0.02 0.80 1.06) = 6.560% kept HN PHE 21 - HG3 MET 126 16.30 +/- 7.50 1.138% * 3.2026% (0.72 0.02 0.02) = 0.184% HN MET 97 - HG3 MET 126 17.67 +/- 9.11 3.506% * 0.6254% (0.14 0.02 0.02) = 0.111% HN ARG+ 22 - HB2 LYS+ 113 13.30 +/- 6.21 6.470% * 0.2839% (0.06 0.02 0.02) = 0.093% HN PHE 21 - HB2 LYS+ 113 12.72 +/- 5.39 5.221% * 0.3507% (0.08 0.02 0.02) = 0.092% HN PHE 21 - HG2 MET 126 16.84 +/- 7.31 1.364% * 1.2448% (0.28 0.02 0.02) = 0.086% HN THR 96 - HG3 MET 126 19.32 +/- 8.60 0.578% * 2.8594% (0.64 0.02 0.02) = 0.083% HN ARG+ 22 - HG3 MET 126 17.32 +/- 7.10 0.295% * 2.5931% (0.58 0.02 0.02) = 0.039% HN THR 96 - HG2 MET 126 19.69 +/- 8.49 0.606% * 1.1114% (0.25 0.02 0.02) = 0.034% HN MET 97 - HG2 MET 126 18.06 +/- 9.00 1.488% * 0.2431% (0.05 0.02 0.02) = 0.018% HN ARG+ 22 - HG2 MET 126 17.78 +/- 7.06 0.275% * 1.0079% (0.23 0.02 0.02) = 0.014% HN THR 96 - HB2 LYS+ 113 17.27 +/- 4.04 0.084% * 0.3131% (0.07 0.02 0.02) = 0.001% HN MET 97 - HB2 LYS+ 113 15.74 +/- 4.28 0.364% * 0.0685% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.47 A, kept. Peak 1938 (7.59, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 5 chemical-shift based assignments, quality = 0.241, support = 0.02, residual support = 0.02: HA ASN 89 - HG3 MET 126 12.65 +/- 6.78 53.679% * 13.4914% (0.16 0.02 0.02) = 43.422% kept HA2 GLY 30 - HG3 MET 126 17.04 +/- 7.36 12.661% * 34.8481% (0.42 0.02 0.02) = 26.455% kept HA ASN 119 - HG3 MET 126 15.37 +/- 4.14 23.415% * 12.3996% (0.15 0.02 0.02) = 17.408% kept HA PRO 31 - HG3 MET 126 18.12 +/- 7.25 6.879% * 22.7447% (0.28 0.02 0.02) = 9.381% kept HA THR 61 - HG3 MET 126 24.84 +/- 8.59 3.367% * 16.5161% (0.20 0.02 0.02) = 3.334% kept Distance limit 5.50 A violated in 17 structures by 4.14 A, eliminated. Peak unassigned. Peak 1940 (4.69, 2.11, 33.83 ppm): 5 chemical-shift based assignments, quality = 0.0719, support = 4.83, residual support = 25.5: HA ASN 89 - HG3 GLN 102 6.22 +/- 2.12 66.404% * 97.1357% (0.07 4.84 25.56) = 99.758% kept HA TYR 83 - HG3 GLN 102 10.31 +/- 3.99 20.493% * 0.4690% (0.08 0.02 0.02) = 0.149% HA2 GLY 30 - HG3 GLN 102 10.43 +/- 2.68 11.552% * 0.3892% (0.07 0.02 0.02) = 0.070% HA ASN 119 - HG3 GLN 102 14.90 +/- 3.60 0.817% * 0.9529% (0.17 0.02 0.02) = 0.012% HA THR 61 - HG3 GLN 102 19.60 +/- 5.46 0.735% * 1.0532% (0.19 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 8 structures by 1.15 A, kept. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.20, 2.16, 33.79 ppm): 3 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 3 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.72) kept HG2 MET 126 - HG2 MET 126 (0.19) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.08) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 36 chemical-shift based assignments, quality = 0.449, support = 1.42, residual support = 8.67: T HB3 GLN 102 - HG3 MET 126 11.67 +/- 7.65 16.913% * 64.2106% (0.60 10.00 1.45 10.70) = 68.094% kept T HB3 GLN 102 - HB2 LYS+ 113 7.86 +/- 4.98 33.288% * 9.9334% (0.11 10.00 1.25 1.06) = 20.733% kept T HB3 GLN 102 - HG2 MET 126 12.39 +/- 7.38 7.492% * 23.2372% (0.19 10.00 1.62 10.70) = 10.915% kept T HG2 GLU- 18 - HG3 MET 126 14.11 +/- 7.42 6.480% * 0.3445% (0.23 10.00 0.02 0.02) = 0.140% T HB3 GLU- 56 - HG3 MET 126 24.83 +/- 8.48 1.304% * 0.8232% (0.55 10.00 0.02 0.02) = 0.067% T HG2 GLU- 18 - HB2 LYS+ 113 10.53 +/- 3.74 3.339% * 0.0619% (0.04 10.00 0.02 0.11) = 0.013% T HB3 GLU- 56 - HG2 MET 126 25.19 +/- 8.51 0.506% * 0.2673% (0.18 10.00 0.02 0.02) = 0.008% HB2 LEU 23 - HB2 LYS+ 113 15.86 +/- 8.06 7.626% * 0.0143% (0.10 1.00 0.02 1.41) = 0.007% T HG2 GLU- 18 - HG2 MET 126 14.64 +/- 7.23 0.799% * 0.1118% (0.08 10.00 0.02 0.02) = 0.006% HG2 PRO 112 - HB2 LYS+ 113 6.20 +/- 1.16 12.736% * 0.0046% (0.03 1.00 0.02 8.49) = 0.004% HB3 MET 118 - HB2 LYS+ 113 11.01 +/- 3.30 3.723% * 0.0138% (0.09 1.00 0.02 0.02) = 0.003% HB3 CYS 123 - HG3 MET 126 10.39 +/- 1.93 0.627% * 0.0557% (0.37 1.00 0.02 0.02) = 0.002% HB2 LEU 23 - HG3 MET 126 19.98 +/- 7.08 0.296% * 0.0796% (0.54 1.00 0.02 0.02) = 0.001% HB2 LEU 23 - HG2 MET 126 20.39 +/- 7.22 0.844% * 0.0258% (0.17 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HG3 MET 126 15.43 +/- 4.16 0.164% * 0.0767% (0.52 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 MET 126 15.89 +/- 5.54 0.381% * 0.0255% (0.17 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - HG2 MET 126 10.49 +/- 1.88 0.501% * 0.0181% (0.12 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HB2 LYS+ 113 9.06 +/- 1.37 1.567% * 0.0056% (0.04 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HG3 MET 126 15.13 +/- 5.13 0.191% * 0.0313% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG2 MET 126 15.59 +/- 4.18 0.164% * 0.0249% (0.17 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 19.26 +/- 6.92 0.055% * 0.0557% (0.37 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 MET 126 27.01 +/- 8.15 0.031% * 0.0868% (0.58 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 16.27 +/- 5.69 0.275% * 0.0083% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB2 LYS+ 113 15.35 +/- 5.15 0.199% * 0.0100% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 15.48 +/- 5.01 0.170% * 0.0102% (0.07 1.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HB2 LYS+ 113 23.46 +/- 7.66 0.011% * 0.1479% (0.10 10.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HB2 LYS+ 113 25.53 +/- 8.63 0.086% * 0.0156% (0.10 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HB2 LYS+ 113 17.08 +/- 4.93 0.132% * 0.0100% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 19.76 +/- 6.69 0.047% * 0.0181% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG2 MET 126 27.32 +/- 8.26 0.024% * 0.0282% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 126 28.05 +/- 7.84 0.004% * 0.0916% (0.62 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG3 MET 126 24.67 +/- 6.49 0.005% * 0.0702% (0.47 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG2 MET 126 28.42 +/- 7.75 0.004% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 MET 126 25.12 +/- 6.15 0.004% * 0.0228% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LYS+ 113 23.29 +/- 4.03 0.005% * 0.0126% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB2 LYS+ 113 25.10 +/- 5.95 0.004% * 0.0165% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 3 structures by 0.68 A, kept. Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1958 (8.35, 1.80, 33.11 ppm): 42 chemical-shift based assignments, quality = 0.221, support = 3.3, residual support = 26.6: O HN LYS+ 108 - HB3 LYS+ 108 3.57 +/- 0.42 26.960% * 80.0040% (0.21 10.0 3.25 32.14) = 79.198% kept HN GLU- 109 - HB3 LYS+ 108 3.69 +/- 0.89 31.814% * 17.1211% (0.26 1.0 3.58 5.79) = 20.000% kept HN GLY 114 - HB3 LYS+ 113 3.71 +/- 0.82 28.262% * 0.7546% (0.04 1.0 0.99 2.14) = 0.783% kept HN GLU- 50 - HB3 LYS+ 44 8.85 +/- 2.39 1.244% * 0.1973% (0.53 1.0 0.02 0.97) = 0.009% HN ALA 103 - HB3 LYS+ 113 9.35 +/- 4.21 4.651% * 0.0389% (0.10 1.0 0.02 0.02) = 0.007% HN GLU- 50 - HB2 PRO 59 11.40 +/- 3.34 4.793% * 0.0094% (0.03 1.0 0.02 0.02) = 0.002% HN ASN 76 - HB3 LYS+ 117 19.20 +/- 4.66 1.164% * 0.0078% (0.02 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB2 LYS+ 117 18.74 +/- 4.76 0.611% * 0.0078% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 113 12.17 +/- 1.95 0.032% * 0.0687% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB2 LYS+ 117 9.33 +/- 1.25 0.116% * 0.0112% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 44 14.63 +/- 2.04 0.008% * 0.1605% (0.43 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB2 LYS+ 117 11.91 +/- 2.86 0.043% * 0.0286% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 117 9.71 +/- 1.34 0.088% * 0.0112% (0.03 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 113 15.08 +/- 4.09 0.085% * 0.0106% (0.03 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 117 12.34 +/- 3.03 0.028% * 0.0286% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB2 LYS+ 117 14.58 +/- 3.25 0.014% * 0.0505% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 113 13.80 +/- 2.14 0.010% * 0.0574% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 117 14.90 +/- 3.20 0.009% * 0.0505% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 44 19.10 +/- 3.55 0.002% * 0.1727% (0.46 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 108 14.24 +/- 1.71 0.007% * 0.0542% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 LYS+ 117 15.13 +/- 3.17 0.009% * 0.0422% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 117 15.39 +/- 3.24 0.006% * 0.0422% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 44 21.80 +/- 5.34 0.002% * 0.0679% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 113 18.89 +/- 3.94 0.003% * 0.0361% (0.10 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 44 19.29 +/- 4.05 0.002% * 0.0471% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 108 14.98 +/- 1.89 0.004% * 0.0213% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 44 25.99 +/- 4.00 0.000% * 0.3050% (0.82 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 21.33 +/- 5.04 0.005% * 0.0148% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 44 26.40 +/- 4.23 0.000% * 0.2548% (0.68 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 117 23.88 +/- 5.21 0.002% * 0.0266% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HB2 PRO 59 19.84 +/- 6.82 0.006% * 0.0082% (0.02 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB2 PRO 59 23.03 +/- 8.63 0.010% * 0.0032% (0.01 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 113 22.83 +/- 6.39 0.001% * 0.0444% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB2 LYS+ 117 23.43 +/- 4.83 0.001% * 0.0266% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 108 25.19 +/- 4.27 0.001% * 0.0504% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB2 PRO 59 20.42 +/- 4.42 0.002% * 0.0076% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 108 27.41 +/- 6.70 0.000% * 0.0620% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB2 PRO 59 21.86 +/- 6.39 0.002% * 0.0022% (0.01 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB2 PRO 59 26.27 +/- 8.02 0.000% * 0.0145% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 26.59 +/- 7.81 0.000% * 0.0121% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB2 LYS+ 117 28.23 +/- 3.83 0.000% * 0.0327% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 117 28.69 +/- 3.75 0.000% * 0.0327% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 30 chemical-shift based assignments, quality = 0.155, support = 3.49, residual support = 21.3: O HN VAL 105 - HB VAL 105 2.64 +/- 0.43 70.396% * 54.8430% (0.15 10.0 3.47 21.96) = 91.709% kept HN THR 106 - HB VAL 105 4.11 +/- 0.53 11.242% * 15.4358% (0.19 1.0 4.40 19.28) = 4.122% kept HN THR 106 - HB3 LYS+ 110 5.47 +/- 1.68 7.428% * 14.4301% (0.44 1.0 1.77 0.02) = 2.546% kept HN GLU- 45 - HB2 LYS+ 44 4.17 +/- 0.44 6.097% * 11.0808% (0.12 1.0 4.81 24.39) = 1.605% kept HN VAL 105 - HB3 LYS+ 110 7.49 +/- 2.12 2.438% * 0.1277% (0.34 1.0 0.02 0.10) = 0.007% HN SER 49 - HB2 LYS+ 44 6.61 +/- 2.09 1.132% * 0.1959% (0.52 1.0 0.02 0.34) = 0.005% HN LEU 67 - HB2 LYS+ 44 7.25 +/- 2.61 0.775% * 0.2052% (0.55 1.0 0.02 2.72) = 0.004% HN MET 118 - HB3 LYS+ 110 10.38 +/- 3.79 0.117% * 0.3099% (0.83 1.0 0.02 0.32) = 0.001% HN MET 118 - HB VAL 105 11.56 +/- 3.76 0.219% * 0.1331% (0.36 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB3 LYS+ 110 10.25 +/- 2.66 0.065% * 0.1393% (0.37 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB2 LYS+ 44 12.76 +/- 3.10 0.029% * 0.2066% (0.55 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB VAL 105 12.63 +/- 3.47 0.025% * 0.0598% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 110 17.26 +/- 4.64 0.004% * 0.3079% (0.82 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB VAL 105 14.22 +/- 3.35 0.013% * 0.0598% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 105 16.47 +/- 4.41 0.006% * 0.1322% (0.35 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 110 16.91 +/- 3.30 0.005% * 0.1393% (0.37 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 110 23.58 +/- 7.89 0.002% * 0.3099% (0.83 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 LYS+ 44 17.15 +/- 2.90 0.003% * 0.0928% (0.25 1.0 0.02 0.02) = 0.000% HN SER 49 - HB VAL 105 22.80 +/- 4.58 0.001% * 0.1262% (0.34 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 110 23.91 +/- 4.54 0.000% * 0.2938% (0.79 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 105 23.14 +/- 6.12 0.001% * 0.1331% (0.36 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 LYS+ 44 21.54 +/- 3.60 0.001% * 0.0851% (0.23 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB VAL 105 21.23 +/- 3.38 0.001% * 0.1322% (0.35 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 110 22.60 +/- 2.29 0.000% * 0.3079% (0.82 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LYS+ 44 23.37 +/- 5.42 0.001% * 0.0928% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 44 23.88 +/- 4.53 0.000% * 0.2052% (0.55 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 LYS+ 44 23.28 +/- 3.55 0.000% * 0.1090% (0.29 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 110 23.25 +/- 4.07 0.001% * 0.0692% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB VAL 105 21.96 +/- 3.82 0.001% * 0.0297% (0.08 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 LYS+ 44 26.88 +/- 3.76 0.000% * 0.2066% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 48 chemical-shift based assignments, quality = 0.231, support = 3.54, residual support = 32.1: O HA LYS+ 108 - HB3 LYS+ 108 2.64 +/- 0.28 91.633% * 93.5029% (0.23 10.0 3.54 32.14) = 99.986% kept HA PRO 59 - HB3 LYS+ 44 11.85 +/- 3.68 2.326% * 0.2003% (0.49 1.0 0.02 0.02) = 0.005% HA VAL 65 - HB3 LYS+ 44 8.49 +/- 2.71 0.888% * 0.2833% (0.70 1.0 0.02 0.02) = 0.003% HA2 GLY 114 - HB3 LYS+ 113 5.29 +/- 0.58 1.950% * 0.1020% (0.25 1.0 0.02 2.14) = 0.002% HD3 PRO 59 - HB3 LYS+ 44 11.13 +/- 3.37 0.300% * 0.2569% (0.63 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LYS+ 113 11.48 +/- 4.27 0.779% * 0.0982% (0.24 1.0 0.02 3.03) = 0.001% HA SER 85 - HB3 LYS+ 113 9.94 +/- 3.12 0.536% * 0.0854% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 113 14.33 +/- 4.12 0.119% * 0.1174% (0.29 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 113 12.43 +/- 3.70 0.744% * 0.0181% (0.04 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 113 21.87 +/- 8.68 0.145% * 0.0854% (0.21 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 113 10.38 +/- 2.86 0.117% * 0.1055% (0.26 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 108 7.86 +/- 0.59 0.189% * 0.0384% (0.09 1.0 0.02 0.24) = 0.000% HA ALA 91 - HB3 LYS+ 113 13.96 +/- 3.65 0.082% * 0.0808% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 44 15.74 +/- 3.98 0.010% * 0.3347% (0.83 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 44 13.72 +/- 2.07 0.012% * 0.2569% (0.63 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 113 11.47 +/- 2.38 0.059% * 0.0293% (0.07 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 108 18.28 +/- 4.11 0.011% * 0.1288% (0.32 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 108 27.20 +/- 9.21 0.009% * 0.1458% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 113 13.56 +/- 2.86 0.016% * 0.0713% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 LYS+ 113 14.21 +/- 3.48 0.016% * 0.0674% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 108 18.15 +/- 4.53 0.009% * 0.1059% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 44 17.91 +/- 3.61 0.002% * 0.3531% (0.87 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 LYS+ 44 15.70 +/- 2.61 0.004% * 0.2029% (0.50 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 44 18.55 +/- 3.14 0.002% * 0.3174% (0.78 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 108 16.61 +/- 2.98 0.005% * 0.1119% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 108 15.78 +/- 2.24 0.004% * 0.1383% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 108 20.58 +/- 4.74 0.003% * 0.1538% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 113 22.72 +/- 8.77 0.006% * 0.0666% (0.16 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 108 15.77 +/- 2.32 0.003% * 0.1337% (0.33 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 44 22.56 +/- 5.76 0.001% * 0.3069% (0.76 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 44 21.09 +/- 3.88 0.001% * 0.2956% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 44 16.89 +/- 2.83 0.004% * 0.0620% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 44 20.54 +/- 3.62 0.001% * 0.2569% (0.63 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 44 20.37 +/- 3.28 0.001% * 0.2431% (0.60 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 113 24.81 +/- 7.82 0.001% * 0.1113% (0.27 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 108 26.25 +/- 8.06 0.001% * 0.1119% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 LYS+ 108 20.59 +/- 3.82 0.001% * 0.0884% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 108 27.03 +/- 7.76 0.001% * 0.0873% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 17.48 +/- 3.42 0.004% * 0.0238% (0.06 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 44 19.98 +/- 3.27 0.001% * 0.0546% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 113 25.57 +/- 7.54 0.001% * 0.0854% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 113 23.04 +/- 4.26 0.000% * 0.0942% (0.23 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 44 26.51 +/- 4.33 0.000% * 0.2146% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 108 28.65 +/- 8.18 0.000% * 0.1119% (0.28 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 44 24.07 +/- 3.71 0.000% * 0.0882% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 113 26.38 +/- 8.70 0.001% * 0.0206% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 28.50 +/- 9.31 0.001% * 0.0270% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 108 29.56 +/- 4.07 0.000% * 0.1234% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 30 chemical-shift based assignments, quality = 0.241, support = 3.69, residual support = 20.6: O HA LYS+ 44 - HB2 LYS+ 44 2.54 +/- 0.26 53.825% * 66.2555% (0.28 10.0 1.00 3.60 20.14) = 75.669% kept O HA VAL 105 - HB VAL 105 2.68 +/- 0.28 40.305% * 28.4011% (0.12 10.0 1.00 3.97 21.96) = 24.289% kept T HA VAL 105 - HB3 LYS+ 110 6.30 +/- 1.82 1.414% * 0.8529% (0.36 1.0 10.00 0.02 0.10) = 0.026% HB THR 106 - HB3 LYS+ 110 5.80 +/- 2.42 3.879% * 0.1861% (0.79 1.0 1.00 0.02 0.02) = 0.015% T HB2 SER 88 - HB3 LYS+ 110 11.83 +/- 3.44 0.033% * 0.9301% (0.39 1.0 10.00 0.02 0.02) = 0.001% T HB2 SER 88 - HB VAL 105 10.36 +/- 2.57 0.056% * 0.3097% (0.13 1.0 10.00 0.02 1.72) = 0.000% HB THR 106 - HB VAL 105 6.74 +/- 0.66 0.171% * 0.0620% (0.26 1.0 1.00 0.02 19.28) = 0.000% HA ASN 89 - HB VAL 105 8.55 +/- 1.62 0.140% * 0.0683% (0.29 1.0 1.00 0.02 5.95) = 0.000% HA THR 46 - HB2 LYS+ 44 7.59 +/- 0.49 0.086% * 0.0817% (0.35 1.0 1.00 0.02 3.54) = 0.000% HD2 PRO 59 - HB2 LYS+ 44 11.10 +/- 3.10 0.063% * 0.1032% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 110 11.29 +/- 1.98 0.015% * 0.2050% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB2 LYS+ 44 14.48 +/- 3.39 0.003% * 0.1148% (0.49 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 LYS+ 110 22.93 +/- 7.49 0.002% * 0.1800% (0.76 1.0 1.00 0.02 0.02) = 0.000% T HB2 SER 88 - HB2 LYS+ 44 21.37 +/- 4.03 0.000% * 0.5332% (0.23 1.0 10.00 0.02 0.02) = 0.000% HA ASN 89 - HB2 LYS+ 44 18.63 +/- 3.38 0.001% * 0.1175% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 LYS+ 110 25.49 +/- 7.39 0.000% * 0.2002% (0.85 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HB VAL 105 22.04 +/- 6.17 0.001% * 0.0599% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 LYS+ 44 16.63 +/- 2.37 0.001% * 0.0817% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 105 - HB2 LYS+ 44 22.22 +/- 3.46 0.000% * 0.4890% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 LYS+ 110 21.50 +/- 4.03 0.000% * 0.1425% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB2 LYS+ 44 14.70 +/- 1.79 0.002% * 0.0184% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 110 22.19 +/- 3.81 0.000% * 0.1156% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 105 22.26 +/- 5.34 0.001% * 0.0475% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 23.64 +/- 4.99 0.000% * 0.1425% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 105 19.39 +/- 3.99 0.001% * 0.0475% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB VAL 105 19.96 +/- 3.73 0.001% * 0.0107% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 44 24.53 +/- 3.96 0.000% * 0.1067% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 105 21.15 +/- 3.81 0.000% * 0.0385% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB VAL 105 25.03 +/- 5.73 0.000% * 0.0667% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 22.01 +/- 3.02 0.000% * 0.0320% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1972 (2.10, 2.09, 32.97 ppm): 3 diagonal assignments: HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 87 - HB VAL 87 (0.52) kept HB VAL 125 - HB VAL 125 (0.28) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 2 diagonal assignments: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept HB2 LYS+ 44 - HB2 LYS+ 44 (0.27) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 3 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.34) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) kept HB3 LYS+ 113 - HB3 LYS+ 113 (0.13) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 33 chemical-shift based assignments, quality = 0.281, support = 2.36, residual support = 17.0: O HG3 LYS+ 110 - HB3 LYS+ 110 2.65 +/- 0.28 44.032% * 52.3372% (0.27 10.0 1.00 2.96 17.05) = 58.965% kept O HG2 LYS+ 110 - HB3 LYS+ 110 2.76 +/- 0.25 36.938% * 43.3547% (0.30 10.0 1.00 1.49 17.05) = 40.975% kept T HG12 ILE 101 - HB3 LYS+ 110 11.70 +/- 5.61 1.034% * 1.7377% (0.89 1.0 10.00 0.02 1.47) = 0.046% HB2 LEU 67 - HB2 LYS+ 44 7.51 +/- 2.28 4.804% * 0.0547% (0.28 1.0 1.00 0.02 2.72) = 0.007% HG12 ILE 101 - HB VAL 105 9.63 +/- 4.37 3.760% * 0.0336% (0.17 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB VAL 105 6.33 +/- 2.13 5.048% * 0.0101% (0.05 1.0 1.00 0.02 0.10) = 0.001% HG2 LYS+ 110 - HB VAL 105 6.53 +/- 2.29 3.687% * 0.0112% (0.06 1.0 1.00 0.02 0.10) = 0.001% T HG12 ILE 101 - HB2 LYS+ 44 17.71 +/- 5.03 0.041% * 0.5468% (0.28 1.0 10.00 0.02 0.02) = 0.001% T HG3 ARG+ 84 - HB3 LYS+ 110 14.74 +/- 4.22 0.027% * 0.4694% (0.24 1.0 10.00 0.02 0.02) = 0.000% HB ILE 100 - HB3 LYS+ 110 13.05 +/- 4.83 0.060% * 0.1738% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 LYS+ 110 15.44 +/- 7.07 0.100% * 0.0990% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB3 LYS+ 110 17.54 +/- 7.79 0.050% * 0.1817% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB VAL 105 15.50 +/- 6.39 0.239% * 0.0191% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 44 11.51 +/- 3.82 0.052% * 0.0572% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 105 11.88 +/- 3.46 0.029% * 0.0336% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LYS+ 110 19.53 +/- 5.69 0.007% * 0.1218% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 17.55 +/- 6.36 0.018% * 0.0351% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB2 LYS+ 44 12.41 +/- 3.24 0.020% * 0.0312% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 LYS+ 110 12.87 +/- 3.00 0.008% * 0.0330% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 44 15.88 +/- 3.91 0.004% * 0.0547% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 44 12.93 +/- 2.76 0.007% * 0.0266% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 105 10.46 +/- 2.66 0.027% * 0.0064% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 110 18.36 +/- 3.68 0.001% * 0.0844% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 105 14.24 +/- 3.07 0.004% * 0.0091% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB2 LYS+ 44 22.77 +/- 4.46 0.000% * 0.1477% (0.08 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 18.71 +/- 4.94 0.001% * 0.0235% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HB3 LYS+ 110 23.31 +/- 2.86 0.000% * 0.1738% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 105 21.92 +/- 3.85 0.001% * 0.0336% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB VAL 105 16.51 +/- 3.19 0.001% * 0.0163% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 44 22.56 +/- 5.35 0.000% * 0.0383% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 44 18.83 +/- 3.47 0.001% * 0.0104% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LYS+ 44 23.30 +/- 3.80 0.000% * 0.0183% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LYS+ 44 23.36 +/- 3.56 0.000% * 0.0165% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1997 (0.92, 2.03, 32.99 ppm): 45 chemical-shift based assignments, quality = 0.112, support = 2.97, residual support = 21.7: O QG2 VAL 105 - HB VAL 105 2.12 +/- 0.02 38.857% * 47.5021% (0.12 10.0 2.87 21.96) = 55.333% kept O QG1 VAL 105 - HB VAL 105 2.12 +/- 0.01 38.460% * 37.6165% (0.10 10.0 3.18 21.96) = 43.370% kept QG1 VAL 105 - HB3 LYS+ 110 5.67 +/- 2.22 4.331% * 6.3973% (0.43 1.0 0.76 0.10) = 0.831% kept QG2 VAL 105 - HB3 LYS+ 110 6.04 +/- 2.17 3.552% * 4.2501% (0.54 1.0 0.40 0.10) = 0.453% QG2 ILE 29 - HB2 LYS+ 44 6.27 +/- 3.15 11.002% * 0.0208% (0.05 1.0 0.02 0.02) = 0.007% QG1 VAL 47 - HB2 LYS+ 44 5.25 +/- 1.58 1.049% * 0.0931% (0.24 1.0 0.02 4.27) = 0.003% QG2 VAL 62 - HB2 LYS+ 44 8.24 +/- 3.01 1.843% * 0.0269% (0.07 1.0 0.02 1.27) = 0.001% QD1 LEU 67 - HB2 LYS+ 44 7.41 +/- 1.53 0.415% * 0.1055% (0.27 1.0 0.02 2.72) = 0.001% HG13 ILE 68 - HB2 LYS+ 44 8.63 +/- 1.96 0.067% * 0.1174% (0.30 1.0 0.02 10.01) = 0.000% QG2 VAL 87 - HB3 LYS+ 110 10.71 +/- 2.95 0.028% * 0.2727% (0.69 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LYS+ 44 7.63 +/- 2.98 0.240% * 0.0304% (0.08 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LYS+ 110 12.14 +/- 3.01 0.021% * 0.1828% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 110 13.04 +/- 4.30 0.007% * 0.3552% (0.90 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 110 12.50 +/- 3.28 0.005% * 0.3624% (0.92 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 105 12.05 +/- 2.88 0.014% * 0.0794% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LYS+ 44 12.64 +/- 3.30 0.007% * 0.1453% (0.37 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LYS+ 44 8.73 +/- 2.15 0.047% * 0.0208% (0.05 1.0 0.02 10.01) = 0.000% QG2 VAL 73 - HB VAL 105 11.11 +/- 3.27 0.010% * 0.0810% (0.21 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 105 10.22 +/- 2.67 0.014% * 0.0408% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 105 10.06 +/- 1.66 0.008% * 0.0609% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 44 14.88 +/- 4.24 0.004% * 0.0929% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 110 14.40 +/- 3.07 0.001% * 0.2272% (0.58 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 13.88 +/- 3.39 0.002% * 0.0836% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LYS+ 44 13.86 +/- 2.54 0.001% * 0.1482% (0.38 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 105 12.72 +/- 2.74 0.002% * 0.0508% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 105 13.15 +/- 3.87 0.005% * 0.0187% (0.05 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LYS+ 110 18.07 +/- 3.75 0.000% * 0.2278% (0.58 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 110 15.34 +/- 3.94 0.001% * 0.0508% (0.13 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LYS+ 44 15.96 +/- 3.45 0.001% * 0.0748% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 17.30 +/- 4.61 0.001% * 0.0509% (0.13 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 110 19.69 +/- 2.63 0.000% * 0.2579% (0.65 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LYS+ 110 19.28 +/- 4.45 0.000% * 0.0743% (0.19 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 14.89 +/- 3.74 0.002% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 105 18.50 +/- 3.44 0.000% * 0.0576% (0.15 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 LYS+ 110 20.55 +/- 2.14 0.000% * 0.2870% (0.73 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LYS+ 44 19.59 +/- 3.52 0.000% * 0.1115% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LYS+ 44 18.71 +/- 3.41 0.000% * 0.0869% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 21.11 +/- 4.65 0.000% * 0.0658% (0.17 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 105 18.88 +/- 2.48 0.000% * 0.0641% (0.16 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 44 19.55 +/- 3.16 0.000% * 0.0689% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 19.02 +/- 4.10 0.000% * 0.0342% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 20.70 +/- 4.69 0.000% * 0.0147% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 105 18.60 +/- 4.03 0.000% * 0.0166% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 20.26 +/- 2.38 0.000% * 0.0508% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 18.70 +/- 2.16 0.000% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.266, support = 2.83, residual support = 30.4: O HN VAL 122 - HB VAL 122 2.79 +/- 0.54 98.323% * 73.6398% (0.26 10.0 2.83 30.51) = 99.445% kept HN CYS 121 - HB VAL 122 6.04 +/- 0.82 1.555% * 25.9780% (0.71 1.0 2.61 7.55) = 0.555% kept HN LYS+ 110 - HB VAL 122 13.20 +/- 3.98 0.113% * 0.1993% (0.71 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 LYS+ 55 25.48 +/- 8.25 0.005% * 0.0772% (0.28 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB3 LYS+ 55 28.71 +/- 8.15 0.001% * 0.0772% (0.28 1.0 0.02 0.02) = 0.000% HN VAL 122 - HB3 LYS+ 55 28.09 +/- 8.35 0.002% * 0.0285% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2000 (4.53, 1.79, 32.73 ppm): 28 chemical-shift based assignments, quality = 0.439, support = 0.0195, residual support = 0.0195: HA ASN 89 - HB3 PRO 116 9.42 +/- 2.25 29.169% * 2.0279% (0.23 0.02 0.02) = 19.730% kept HA ASN 89 - HB2 LYS+ 117 12.15 +/- 2.17 6.343% * 4.6940% (0.52 0.02 0.02) = 9.931% kept HA LEU 17 - HB3 PRO 116 11.52 +/- 3.04 12.666% * 2.2027% (0.25 0.02 0.02) = 9.306% kept HA ASN 89 - HB3 LYS+ 117 12.52 +/- 2.39 5.870% * 4.5100% (0.50 0.02 0.02) = 8.830% kept HA LYS+ 55 - HB3 LYS+ 63 12.96 +/- 3.33 10.977% * 2.1932% (0.24 0.02 0.02) = 8.031% kept HB THR 46 - HB3 LYS+ 63 12.65 +/- 3.27 10.860% * 2.1932% (0.24 0.02 0.02) = 7.945% kept HA LYS+ 78 - HB3 LYS+ 63 27.02 +/- 7.81 2.667% * 8.4884% (0.95 0.02 0.02) = 7.553% kept HA LYS+ 78 - HB2 LYS+ 117 21.79 +/- 4.51 1.957% * 8.1128% (0.91 0.02 0.02) = 5.296% kept HA LEU 17 - HB3 LYS+ 117 14.45 +/- 2.64 2.955% * 4.8989% (0.55 0.02 0.02) = 4.828% kept HA LEU 17 - HB2 LYS+ 117 14.10 +/- 2.40 2.726% * 5.0988% (0.57 0.02 0.02) = 4.636% kept HA LYS+ 78 - HB3 LYS+ 117 22.20 +/- 4.29 1.466% * 7.7947% (0.87 0.02 0.02) = 3.811% kept HA THR 79 - HB2 LYS+ 117 19.08 +/- 4.28 1.771% * 4.7594% (0.53 0.02 0.02) = 2.812% kept HA THR 79 - HB3 LYS+ 117 19.52 +/- 3.94 1.207% * 4.5727% (0.51 0.02 0.02) = 1.842% kept HA VAL 73 - HB3 PRO 116 15.28 +/- 3.52 4.337% * 0.9591% (0.11 0.02 0.02) = 1.387% kept HA THR 79 - HB3 PRO 116 16.44 +/- 2.77 1.329% * 2.0561% (0.23 0.02 0.02) = 0.911% kept HA LYS+ 78 - HB3 PRO 116 18.92 +/- 3.19 0.511% * 3.5048% (0.39 0.02 0.02) = 0.597% kept HA VAL 73 - HB2 LYS+ 117 18.59 +/- 3.61 0.661% * 2.2201% (0.25 0.02 0.02) = 0.490% HA VAL 73 - HB3 LYS+ 117 19.00 +/- 3.86 0.655% * 2.1330% (0.24 0.02 0.02) = 0.466% HA THR 79 - HB3 LYS+ 63 27.76 +/- 6.87 0.268% * 4.9797% (0.56 0.02 0.02) = 0.446% HA ASN 89 - HB3 LYS+ 63 24.42 +/- 2.94 0.122% * 4.9113% (0.55 0.02 0.02) = 0.199% HA LYS+ 55 - HB2 LYS+ 117 30.10 +/- 6.75 0.260% * 2.0962% (0.23 0.02 0.02) = 0.182% HA LEU 17 - HB3 LYS+ 63 23.93 +/- 2.83 0.101% * 5.3348% (0.60 0.02 0.02) = 0.180% HA LYS+ 55 - HB3 LYS+ 117 30.45 +/- 6.69 0.265% * 2.0140% (0.22 0.02 0.02) = 0.178% HA VAL 73 - HB3 LYS+ 63 22.30 +/- 3.02 0.192% * 2.3229% (0.26 0.02 0.02) = 0.149% HA LYS+ 55 - HB3 PRO 116 28.14 +/- 6.22 0.268% * 0.9056% (0.10 0.02 0.02) = 0.081% HB THR 46 - HB3 PRO 116 24.05 +/- 3.23 0.234% * 0.9056% (0.10 0.02 0.02) = 0.071% HB THR 46 - HB2 LYS+ 117 26.67 +/- 3.52 0.088% * 2.0962% (0.23 0.02 0.02) = 0.061% HB THR 46 - HB3 LYS+ 117 27.23 +/- 3.48 0.073% * 2.0140% (0.22 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 14 structures by 1.80 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 21 chemical-shift based assignments, quality = 0.245, support = 0.298, residual support = 0.0197: HA ASN 89 - HB2 PRO 116 9.05 +/- 1.81 53.810% * 6.1564% (0.05 1.00 0.50 0.02) = 58.332% kept T HA LYS+ 44 - HB3 LYS+ 55 14.10 +/- 2.50 5.811% * 23.2910% (0.43 10.00 0.02 0.02) = 23.830% kept HA ASN 89 - HB VAL 122 13.66 +/- 3.19 15.838% * 3.9740% (0.73 1.00 0.02 0.02) = 11.083% kept T HA LYS+ 44 - HB VAL 122 26.11 +/- 5.53 0.361% * 39.5832% (0.73 10.00 0.02 0.02) = 2.519% kept HB3 SER 77 - HB VAL 122 23.87 +/- 5.33 3.040% * 3.5841% (0.66 1.00 0.02 0.02) = 1.919% kept HA1 GLY 92 - HB VAL 122 17.12 +/- 3.43 2.775% * 1.9479% (0.36 1.00 0.02 0.02) = 0.952% kept HA1 GLY 92 - HB2 PRO 116 12.77 +/- 3.51 13.698% * 0.1216% (0.02 1.00 0.02 0.02) = 0.293% HB THR 39 - HB3 LYS+ 55 20.82 +/- 3.24 0.476% * 2.1737% (0.40 1.00 0.02 0.02) = 0.182% HA ASN 89 - HB3 LYS+ 55 23.60 +/- 4.05 0.395% * 2.3383% (0.43 1.00 0.02 0.02) = 0.163% HB THR 95 - HB VAL 122 23.42 +/- 3.98 0.463% * 1.9479% (0.36 1.00 0.02 0.02) = 0.159% T HA LYS+ 44 - HB2 PRO 116 23.34 +/- 3.49 0.349% * 2.4706% (0.05 10.00 0.02 0.02) = 0.152% HB3 SER 77 - HB3 LYS+ 55 25.89 +/- 4.71 0.316% * 2.1089% (0.39 1.00 0.02 0.02) = 0.118% HB THR 38 - HB VAL 122 28.59 +/- 6.34 0.158% * 2.2656% (0.42 1.00 0.02 0.02) = 0.063% HB THR 39 - HB VAL 122 29.31 +/- 5.54 0.094% * 3.6941% (0.68 1.00 0.02 0.02) = 0.061% HB THR 38 - HB3 LYS+ 55 24.05 +/- 2.79 0.176% * 1.3331% (0.25 1.00 0.02 0.02) = 0.041% HB3 SER 77 - HB2 PRO 116 18.62 +/- 2.69 1.012% * 0.2237% (0.04 1.00 0.02 0.02) = 0.040% HB THR 95 - HB3 LYS+ 55 23.82 +/- 3.28 0.183% * 1.1462% (0.21 1.00 0.02 0.02) = 0.037% HA1 GLY 92 - HB3 LYS+ 55 26.12 +/- 3.84 0.178% * 1.1462% (0.21 1.00 0.02 0.02) = 0.036% HB THR 95 - HB2 PRO 116 20.29 +/- 3.51 0.532% * 0.1216% (0.02 1.00 0.02 0.02) = 0.011% HB THR 38 - HB2 PRO 116 25.01 +/- 4.67 0.237% * 0.1414% (0.03 1.00 0.02 0.02) = 0.006% HB THR 39 - HB2 PRO 116 26.05 +/- 3.82 0.096% * 0.2306% (0.04 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 17 structures by 2.69 A, eliminated. Peak unassigned. Peak 2018 (1.75, 2.03, 32.81 ppm): 20 chemical-shift based assignments, quality = 0.153, support = 0.819, residual support = 0.554: T HB2 ARG+ 84 - HB2 PRO 112 11.22 +/- 4.03 14.942% * 32.1394% (0.12 10.00 0.71 0.62) = 52.055% kept T HB2 ARG+ 84 - HB3 PRO 112 11.97 +/- 4.04 6.633% * 51.8404% (0.11 10.00 1.20 0.62) = 37.274% kept T HB2 ARG+ 84 - HB3 LYS+ 110 13.92 +/- 4.46 10.985% * 5.5127% (0.72 10.00 0.02 0.02) = 6.564% kept T HB3 GLU- 18 - HB2 PRO 112 12.61 +/- 3.72 10.920% * 1.8515% (0.06 10.00 0.09 0.02) = 2.192% kept T HB3 GLU- 18 - HB3 PRO 112 13.49 +/- 3.57 5.270% * 1.7700% (0.05 10.00 0.09 0.02) = 1.011% kept T HB3 GLU- 18 - HB3 LYS+ 110 13.82 +/- 2.75 1.598% * 2.6127% (0.34 10.00 0.02 0.02) = 0.452% HB3 ARG+ 53 - HB VAL 62 11.88 +/- 4.89 23.017% * 0.0818% (0.11 1.00 0.02 0.02) = 0.204% HB3 GLU- 50 - HB VAL 62 11.33 +/- 3.40 11.711% * 0.0685% (0.09 1.00 0.02 0.02) = 0.087% HB VAL 94 - HB2 PRO 112 16.73 +/- 4.30 3.140% * 0.0950% (0.12 1.00 0.02 0.02) = 0.032% HB VAL 94 - HB3 LYS+ 110 17.33 +/- 3.77 0.375% * 0.5776% (0.75 1.00 0.02 0.02) = 0.023% HB VAL 94 - HB3 PRO 112 17.62 +/- 4.25 2.311% * 0.0908% (0.12 1.00 0.02 0.02) = 0.023% HB3 ARG+ 53 - HB2 PRO 112 25.34 +/- 8.23 3.724% * 0.0430% (0.06 1.00 0.02 0.02) = 0.017% HB3 ARG+ 53 - HB3 PRO 112 25.61 +/- 8.29 3.330% * 0.0411% (0.05 1.00 0.02 0.02) = 0.015% T HB3 GLU- 18 - HB VAL 62 22.47 +/- 3.60 0.148% * 0.8181% (0.11 10.00 0.02 0.02) = 0.013% HB3 GLU- 50 - HB3 LYS+ 110 24.24 +/- 6.61 0.520% * 0.2187% (0.28 1.00 0.02 0.02) = 0.012% T HB2 ARG+ 84 - HB VAL 62 26.42 +/- 3.48 0.055% * 1.7262% (0.22 10.00 0.02 0.02) = 0.010% HB VAL 94 - HB VAL 62 21.57 +/- 4.18 0.333% * 0.1809% (0.24 1.00 0.02 0.02) = 0.007% HB3 ARG+ 53 - HB3 LYS+ 110 25.48 +/- 7.49 0.177% * 0.2613% (0.34 1.00 0.02 0.02) = 0.005% HB3 GLU- 50 - HB3 PRO 112 23.95 +/- 6.69 0.452% * 0.0344% (0.04 1.00 0.02 0.02) = 0.002% HB3 GLU- 50 - HB2 PRO 112 23.48 +/- 6.64 0.358% * 0.0360% (0.05 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 13 structures by 2.30 A, kept. Not enough quality. Peak unassigned. Peak 2019 (1.61, 2.12, 32.96 ppm): 30 chemical-shift based assignments, quality = 0.211, support = 2.39, residual support = 17.1: O HG2 LYS+ 110 - HB2 LYS+ 110 2.67 +/- 0.27 53.344% * 56.8684% (0.21 10.0 2.95 17.05) = 61.477% kept O HG3 LYS+ 110 - HB2 LYS+ 110 2.75 +/- 0.26 45.065% * 42.1800% (0.21 10.0 1.50 17.05) = 38.522% kept HG12 ILE 101 - HB2 LYS+ 110 11.87 +/- 5.28 1.217% * 0.0348% (0.13 1.0 0.02 1.47) = 0.001% HB3 LEU 17 - HB VAL 87 9.33 +/- 1.77 0.069% * 0.0625% (0.23 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 110 13.31 +/- 4.67 0.079% * 0.0348% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 87 12.03 +/- 4.16 0.029% * 0.0683% (0.25 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 87 12.08 +/- 3.67 0.025% * 0.0691% (0.26 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 87 14.34 +/- 3.49 0.029% * 0.0423% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 17.83 +/- 7.87 0.033% * 0.0302% (0.11 1.0 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 125 15.64 +/- 6.39 0.034% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 14.84 +/- 6.56 0.031% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 87 14.10 +/- 3.34 0.008% * 0.0423% (0.16 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 110 13.04 +/- 2.68 0.007% * 0.0515% (0.19 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 125 15.28 +/- 5.99 0.008% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 19.59 +/- 5.40 0.003% * 0.0515% (0.19 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 87 20.55 +/- 4.56 0.003% * 0.0367% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 87 18.63 +/- 3.26 0.001% * 0.0558% (0.21 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 21.71 +/- 6.62 0.002% * 0.0163% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 87 18.02 +/- 2.80 0.002% * 0.0215% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 19.36 +/- 3.30 0.001% * 0.0459% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 125 16.24 +/- 3.40 0.002% * 0.0200% (0.07 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 125 16.61 +/- 3.32 0.001% * 0.0202% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 21.24 +/- 7.44 0.002% * 0.0107% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 87 19.96 +/- 1.67 0.000% * 0.0625% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 20.97 +/- 6.23 0.003% * 0.0063% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 18.66 +/- 3.50 0.001% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 25.06 +/- 6.87 0.001% * 0.0183% (0.07 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 87 22.84 +/- 4.16 0.000% * 0.0423% (0.16 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB2 LYS+ 110 23.58 +/- 2.84 0.000% * 0.0348% (0.13 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 125 25.42 +/- 7.42 0.000% * 0.0124% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2020 (1.53, 2.03, 32.90 ppm): 40 chemical-shift based assignments, quality = 0.154, support = 0.944, residual support = 8.05: HG LEU 43 - HB2 LYS+ 44 6.01 +/- 1.09 34.705% * 47.2650% (0.15 1.00 0.98 8.39) = 95.975% kept HB3 LEU 23 - HB3 LYS+ 110 17.71 +/- 7.55 2.701% * 4.7322% (0.73 1.00 0.02 0.02) = 0.748% kept HG13 ILE 29 - HB2 LYS+ 44 7.98 +/- 3.10 19.156% * 0.5070% (0.08 1.00 0.02 0.02) = 0.568% kept T HG LEU 74 - HB3 LYS+ 110 14.40 +/- 3.07 0.940% * 9.4552% (0.15 10.00 0.02 0.02) = 0.520% kept QG2 VAL 80 - HB3 LYS+ 110 14.50 +/- 4.19 1.461% * 5.8967% (0.91 1.00 0.02 0.02) = 0.504% kept HD3 LYS+ 108 - HB3 LYS+ 110 8.92 +/- 1.81 6.551% * 1.0350% (0.16 1.00 0.02 0.02) = 0.397% QG2 VAL 80 - HB VAL 105 13.62 +/- 4.37 4.437% * 1.0226% (0.16 1.00 0.02 0.02) = 0.265% HB3 LEU 23 - HB2 LYS+ 44 11.61 +/- 3.59 2.224% * 1.1902% (0.18 1.00 0.02 0.02) = 0.155% HB3 LEU 23 - HB VAL 62 12.81 +/- 3.33 3.277% * 0.6071% (0.09 1.00 0.02 0.02) = 0.116% QG2 THR 24 - HB3 LYS+ 110 16.42 +/- 6.44 0.699% * 2.6496% (0.41 1.00 0.02 0.02) = 0.108% HD3 LYS+ 108 - HB VAL 105 10.64 +/- 3.37 9.584% * 0.1795% (0.03 1.00 0.02 0.02) = 0.101% HB3 LEU 90 - HB3 LYS+ 110 13.46 +/- 3.72 0.985% * 1.4736% (0.23 1.00 0.02 0.02) = 0.085% T HG LEU 74 - HB VAL 105 12.72 +/- 2.74 0.789% * 1.6398% (0.03 10.00 0.02 0.02) = 0.076% HB3 LEU 90 - HB VAL 105 10.96 +/- 2.98 4.266% * 0.2556% (0.04 1.00 0.02 0.12) = 0.064% T HG LEU 74 - HB2 LYS+ 44 14.88 +/- 4.24 0.457% * 2.3781% (0.04 10.00 0.02 0.02) = 0.064% T HG LEU 74 - HB VAL 62 19.49 +/- 4.14 0.874% * 1.2130% (0.02 10.00 0.02 0.02) = 0.062% HG LEU 43 - HB VAL 62 13.76 +/- 3.18 1.113% * 0.4905% (0.08 1.00 0.02 0.02) = 0.032% HB3 LEU 23 - HB VAL 105 17.79 +/- 6.01 0.651% * 0.8207% (0.13 1.00 0.02 0.02) = 0.031% QG2 THR 24 - HB VAL 62 13.18 +/- 3.13 1.501% * 0.3399% (0.05 1.00 0.02 0.02) = 0.030% HG13 ILE 29 - HB VAL 62 12.25 +/- 3.06 1.745% * 0.2586% (0.04 1.00 0.02 0.02) = 0.026% QG2 THR 24 - HB2 LYS+ 44 13.42 +/- 2.35 0.534% * 0.6664% (0.10 1.00 0.02 0.02) = 0.021% HG13 ILE 29 - HB3 LYS+ 110 19.40 +/- 4.45 0.102% * 2.0159% (0.31 1.00 0.02 0.02) = 0.012% QG2 THR 24 - HB VAL 105 16.84 +/- 5.26 0.268% * 0.4595% (0.07 1.00 0.02 0.02) = 0.007% HG3 LYS+ 72 - HB3 LYS+ 110 20.15 +/- 3.63 0.034% * 2.0159% (0.31 1.00 0.02 0.02) = 0.004% HG3 LYS+ 72 - HB2 LYS+ 44 17.26 +/- 4.20 0.137% * 0.5070% (0.08 1.00 0.02 0.02) = 0.004% QG2 VAL 80 - HB2 LYS+ 44 19.73 +/- 3.95 0.044% * 1.4831% (0.23 1.00 0.02 0.02) = 0.004% HG LEU 43 - HB3 LYS+ 110 22.52 +/- 2.88 0.017% * 3.8231% (0.59 1.00 0.02 0.02) = 0.004% HG13 ILE 29 - HB VAL 105 18.73 +/- 4.38 0.182% * 0.3496% (0.05 1.00 0.02 0.02) = 0.004% HB2 LYS+ 72 - HB3 LYS+ 110 19.60 +/- 3.81 0.041% * 1.4736% (0.23 1.00 0.02 0.02) = 0.003% HB2 LYS+ 72 - HB2 LYS+ 44 16.49 +/- 3.75 0.125% * 0.3706% (0.06 1.00 0.02 0.02) = 0.003% HB2 LYS+ 72 - HB VAL 105 17.47 +/- 3.77 0.115% * 0.2556% (0.04 1.00 0.02 0.02) = 0.002% HG3 LYS+ 72 - HB VAL 105 18.08 +/- 3.31 0.070% * 0.3496% (0.05 1.00 0.02 0.02) = 0.001% HG LEU 43 - HB VAL 105 21.12 +/- 3.15 0.034% * 0.6630% (0.10 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HB2 LYS+ 44 20.28 +/- 4.15 0.057% * 0.3706% (0.06 1.00 0.02 0.02) = 0.001% QG2 VAL 80 - HB VAL 62 22.59 +/- 3.97 0.019% * 0.7565% (0.12 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HB VAL 62 21.84 +/- 4.40 0.050% * 0.1891% (0.03 1.00 0.02 0.02) = 0.001% HG3 LYS+ 72 - HB VAL 62 22.72 +/- 4.37 0.025% * 0.2586% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 44 27.71 +/- 4.28 0.008% * 0.2603% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB VAL 62 24.92 +/- 3.75 0.011% * 0.1891% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB VAL 62 30.26 +/- 5.86 0.013% * 0.1328% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.26 A, kept. Peak 2021 (1.45, 1.80, 32.89 ppm): 48 chemical-shift based assignments, quality = 0.0636, support = 1.34, residual support = 19.9: O HD3 LYS+ 44 - HB3 LYS+ 44 2.86 +/- 0.57 72.740% * 38.0022% (0.06 10.0 1.00 1.27 20.14) = 93.089% kept HB3 LYS+ 60 - HB2 PRO 59 5.26 +/- 1.05 5.192% * 25.9738% (0.19 1.0 1.00 2.56 18.50) = 4.542% kept HB3 LYS+ 60 - HB3 PRO 59 5.57 +/- 0.94 2.566% * 16.7934% (0.13 1.0 1.00 2.52 18.50) = 1.451% kept HB3 LEU 67 - HB3 LYS+ 44 7.26 +/- 2.04 5.244% * 4.8543% (0.08 1.0 1.00 1.08 2.72) = 0.857% kept HG3 LYS+ 55 - HB3 LYS+ 63 11.79 +/- 3.26 1.777% * 0.3208% (0.30 1.0 1.00 0.02 0.02) = 0.019% HG3 LYS+ 55 - HB3 PRO 59 9.70 +/- 2.90 4.239% * 0.0944% (0.09 1.0 1.00 0.02 0.85) = 0.013% HD3 LYS+ 44 - HB2 PRO 59 12.35 +/- 4.06 3.504% * 0.0632% (0.06 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 44 - HB3 LYS+ 63 11.95 +/- 4.22 0.713% * 0.1413% (0.13 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 44 - HB3 PRO 59 12.22 +/- 4.44 2.164% * 0.0416% (0.04 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB3 LYS+ 117 12.56 +/- 2.32 0.208% * 0.3730% (0.35 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB2 PRO 59 9.86 +/- 2.63 0.471% * 0.1435% (0.13 1.0 1.00 0.02 0.85) = 0.002% HB3 LYS+ 60 - HB3 LYS+ 63 9.09 +/- 1.56 0.141% * 0.4537% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - HB3 LYS+ 44 10.44 +/- 3.56 0.237% * 0.1924% (0.18 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - HB2 LYS+ 117 13.12 +/- 3.69 0.069% * 0.5998% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HB3 LYS+ 117 13.42 +/- 3.90 0.066% * 0.6150% (0.58 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 LYS+ 117 12.22 +/- 2.05 0.058% * 0.3638% (0.34 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 PRO 59 21.78 +/- 8.83 0.218% * 0.0877% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 PRO 59 21.98 +/- 8.92 0.072% * 0.1333% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 PRO 59 13.48 +/- 3.78 0.067% * 0.0951% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB2 PRO 59 17.66 +/- 5.34 0.007% * 0.8039% (0.08 1.0 10.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 44 14.72 +/- 4.00 0.066% * 0.0762% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB2 PRO 59 23.41 +/- 5.41 0.002% * 2.1985% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 PRO 59 13.55 +/- 3.76 0.073% * 0.0626% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 117 16.36 +/- 4.09 0.023% * 0.1724% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 PRO 59 17.61 +/- 5.12 0.007% * 0.5289% (0.05 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 117 16.69 +/- 4.19 0.018% * 0.1768% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB3 PRO 59 23.34 +/- 5.32 0.002% * 1.4463% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 63 13.17 +/- 1.39 0.011% * 0.2126% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 44 14.22 +/- 3.13 0.011% * 0.1361% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 117 17.12 +/- 2.98 0.007% * 0.2193% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 63 20.49 +/- 4.76 0.005% * 0.1797% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 117 17.56 +/- 2.76 0.004% * 0.2249% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 44 20.46 +/- 5.91 0.005% * 0.1264% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 44 21.17 +/- 4.36 0.002% * 0.2085% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 63 24.82 +/- 5.45 0.001% * 0.2981% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 LYS+ 117 27.97 +/- 6.10 0.000% * 0.5537% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 117 28.33 +/- 6.21 0.000% * 0.5677% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LYS+ 117 28.95 +/- 6.33 0.000% * 0.3915% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 117 29.32 +/- 6.28 0.000% * 0.4014% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 59 27.34 +/- 8.60 0.002% * 0.0632% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 59 26.93 +/- 8.71 0.004% * 0.0416% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 63 26.99 +/- 4.26 0.000% * 0.4915% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 LYS+ 117 25.82 +/- 3.60 0.000% * 0.2595% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 117 26.22 +/- 3.74 0.000% * 0.2661% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 63 30.59 +/- 6.54 0.000% * 0.1413% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 LYS+ 117 28.04 +/- 4.33 0.000% * 0.1724% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 117 28.48 +/- 4.11 0.000% * 0.1768% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 44 27.27 +/- 4.61 0.000% * 0.0599% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 30 chemical-shift based assignments, quality = 0.164, support = 1.61, residual support = 20.1: O HD3 LYS+ 44 - HB2 LYS+ 44 3.07 +/- 0.61 85.950% * 91.2257% (0.16 10.0 1.00 1.61 20.14) = 99.966% kept HD3 LYS+ 113 - HB3 LYS+ 110 9.62 +/- 2.69 1.189% * 0.6423% (0.93 1.0 1.00 0.02 0.02) = 0.010% HG LEU 90 - HB VAL 105 10.44 +/- 3.48 5.826% * 0.0915% (0.13 1.0 1.00 0.02 0.12) = 0.007% HG3 LYS+ 108 - HB3 LYS+ 110 8.12 +/- 1.73 0.926% * 0.4664% (0.68 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 60 - HB2 LYS+ 44 9.98 +/- 3.52 2.132% * 0.1631% (0.24 1.0 1.00 0.02 0.02) = 0.004% HG LEU 90 - HB3 LYS+ 110 12.99 +/- 4.15 0.308% * 0.6552% (0.95 1.0 1.00 0.02 0.02) = 0.003% T HG LEU 74 - HB3 LYS+ 110 14.40 +/- 3.07 0.049% * 2.3440% (0.34 1.0 10.00 0.02 0.02) = 0.001% QB ALA 42 - HB2 LYS+ 44 6.84 +/- 0.76 1.705% * 0.0366% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB VAL 105 10.09 +/- 2.98 0.916% * 0.0651% (0.09 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 74 - HB VAL 105 12.72 +/- 2.74 0.085% * 0.3273% (0.05 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB VAL 105 12.37 +/- 3.40 0.297% * 0.0897% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB2 LYS+ 44 14.88 +/- 4.24 0.035% * 0.5680% (0.08 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 38 - HB2 LYS+ 44 9.84 +/- 1.63 0.420% * 0.0457% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 110 24.03 +/- 7.89 0.010% * 0.6552% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LYS+ 44 13.90 +/- 2.61 0.030% * 0.1588% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB2 LYS+ 44 12.89 +/- 1.91 0.070% * 0.0457% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 110 23.95 +/- 6.60 0.002% * 0.6729% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB VAL 105 22.77 +/- 6.05 0.013% * 0.0940% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 110 24.46 +/- 4.53 0.001% * 0.4664% (0.68 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 LYS+ 44 20.38 +/- 6.19 0.004% * 0.1556% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 110 20.11 +/- 3.18 0.003% * 0.1888% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 44 21.29 +/- 4.43 0.003% * 0.1588% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB VAL 105 23.70 +/- 6.18 0.004% * 0.0915% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 110 22.44 +/- 3.25 0.002% * 0.1888% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 110 20.49 +/- 2.77 0.002% * 0.1512% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB VAL 105 18.41 +/- 3.49 0.009% * 0.0264% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB VAL 105 20.75 +/- 3.02 0.003% * 0.0264% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 19.07 +/- 2.73 0.004% * 0.0211% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB VAL 105 23.74 +/- 4.05 0.001% * 0.0651% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 44 27.29 +/- 4.54 0.000% * 0.1130% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2023 (1.25, 2.11, 32.95 ppm): 6 chemical-shift based assignments, quality = 0.355, support = 0.02, residual support = 0.02: HG LEU 74 - HB VAL 87 13.97 +/- 2.40 32.453% * 30.9314% (0.39 0.02 0.02) = 44.811% kept HG LEU 74 - HB2 LYS+ 110 14.65 +/- 3.19 26.399% * 32.4795% (0.41 0.02 0.02) = 38.277% kept HG LEU 74 - HB VAL 125 18.25 +/- 5.51 16.164% * 10.0037% (0.13 0.02 0.02) = 7.218% kept HG2 LYS+ 32 - HB VAL 87 17.90 +/- 2.67 8.456% * 11.2011% (0.14 0.02 0.02) = 4.228% kept HG2 LYS+ 32 - HB2 LYS+ 110 18.51 +/- 3.75 7.687% * 11.7617% (0.15 0.02 0.02) = 4.036% kept HG2 LYS+ 32 - HB VAL 125 20.88 +/- 6.05 8.841% * 3.6226% (0.05 0.02 0.02) = 1.430% kept Distance limit 5.50 A violated in 20 structures by 5.37 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 36 chemical-shift based assignments, quality = 0.481, support = 0.531, residual support = 0.0208: HG2 LYS+ 117 - HB VAL 122 11.81 +/- 3.77 4.782% * 61.8074% (0.65 1.00 0.61 0.02) = 59.137% kept QD1 ILE 29 - HB3 LYS+ 55 9.24 +/- 2.70 9.062% * 18.8967% (0.25 1.00 0.49 0.02) = 34.266% kept HB ILE 101 - HB VAL 122 14.21 +/- 4.33 4.640% * 1.4744% (0.47 1.00 0.02 0.02) = 1.369% kept HG3 LYS+ 117 - HB VAL 122 12.10 +/- 3.54 3.328% * 1.7929% (0.57 1.00 0.02 0.02) = 1.194% kept QD1 LEU 90 - HB VAL 105 9.17 +/- 3.59 9.827% * 0.5750% (0.01 1.00 0.31 0.12) = 1.131% kept QD1 LEU 90 - HB VAL 122 12.51 +/- 3.49 5.648% * 0.6625% (0.21 1.00 0.02 0.02) = 0.749% kept HB ILE 101 - HB VAL 105 9.06 +/- 4.22 29.655% * 0.0836% (0.03 1.00 0.02 0.02) = 0.496% T QG1 VAL 94 - HB VAL 105 11.63 +/- 3.27 3.090% * 0.6405% (0.02 10.00 0.02 0.02) = 0.396% HG2 LYS+ 117 - HB VAL 105 14.22 +/- 3.57 2.871% * 0.5497% (0.04 1.00 0.10 0.02) = 0.316% QD2 LEU 17 - HB VAL 122 12.97 +/- 2.91 1.307% * 0.6625% (0.21 1.00 0.02 0.02) = 0.173% HG2 LYS+ 113 - HB VAL 122 16.13 +/- 3.77 0.373% * 1.3019% (0.41 1.00 0.02 0.02) = 0.097% QG2 ILE 100 - HB3 LYS+ 55 15.16 +/- 3.99 1.928% * 0.2400% (0.08 1.00 0.02 0.02) = 0.093% QD2 LEU 90 - HB VAL 122 12.60 +/- 3.19 0.956% * 0.4779% (0.15 1.00 0.02 0.02) = 0.091% QD1 ILE 29 - HB VAL 122 19.72 +/- 5.26 0.169% * 1.9250% (0.61 1.00 0.02 0.02) = 0.065% HG2 LYS+ 113 - HB VAL 105 11.90 +/- 3.54 4.050% * 0.0738% (0.02 1.00 0.02 0.02) = 0.060% HG3 LYS+ 113 - HB VAL 122 16.39 +/- 4.07 0.311% * 0.8824% (0.28 1.00 0.02 0.02) = 0.055% T HG LEU 74 - HB VAL 105 12.72 +/- 2.74 0.469% * 0.4837% (0.02 10.00 0.02 0.02) = 0.045% QG2 ILE 100 - HB VAL 122 14.58 +/- 3.26 0.320% * 0.5968% (0.19 1.00 0.02 0.02) = 0.038% QG1 VAL 94 - HB VAL 122 16.78 +/- 3.43 0.155% * 1.1293% (0.36 1.00 0.02 0.02) = 0.035% QD2 LEU 90 - HB VAL 105 9.17 +/- 2.79 6.248% * 0.0271% (0.01 1.00 0.02 0.12) = 0.034% QD2 LEU 17 - HB VAL 105 9.24 +/- 2.25 4.393% * 0.0376% (0.01 1.00 0.02 0.02) = 0.033% HG3 LYS+ 117 - HB VAL 105 14.41 +/- 3.31 1.419% * 0.1017% (0.03 1.00 0.02 0.02) = 0.029% QG2 ILE 100 - HB VAL 105 10.64 +/- 2.51 2.762% * 0.0338% (0.01 1.00 0.02 0.02) = 0.019% HG LEU 74 - HB VAL 122 18.68 +/- 4.29 0.098% * 0.8529% (0.27 1.00 0.02 0.02) = 0.017% HG2 LYS+ 113 - HB3 LYS+ 55 23.63 +/- 8.40 0.144% * 0.5236% (0.17 1.00 0.02 0.02) = 0.015% HG3 LYS+ 113 - HB VAL 105 12.16 +/- 3.42 1.262% * 0.0501% (0.02 1.00 0.02 0.02) = 0.013% HG3 LYS+ 113 - HB3 LYS+ 55 23.58 +/- 8.46 0.138% * 0.3549% (0.11 1.00 0.02 0.02) = 0.010% QD1 ILE 29 - HB VAL 105 15.78 +/- 3.52 0.390% * 0.1092% (0.03 1.00 0.02 0.02) = 0.009% HB ILE 101 - HB3 LYS+ 55 20.04 +/- 4.69 0.054% * 0.5930% (0.19 1.00 0.02 0.02) = 0.006% QG1 VAL 94 - HB3 LYS+ 55 20.72 +/- 2.77 0.028% * 0.4542% (0.14 1.00 0.02 0.02) = 0.003% QD1 LEU 90 - HB3 LYS+ 55 22.13 +/- 4.07 0.030% * 0.2665% (0.08 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HB3 LYS+ 55 20.24 +/- 3.37 0.027% * 0.2665% (0.08 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HB3 LYS+ 55 21.98 +/- 3.77 0.036% * 0.1922% (0.06 1.00 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 55 21.10 +/- 3.11 0.019% * 0.3430% (0.11 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HB3 LYS+ 55 30.18 +/- 6.98 0.006% * 0.8166% (0.26 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 55 30.16 +/- 6.95 0.006% * 0.7211% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 11 structures by 1.75 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2028 (7.81, 2.13, 32.54 ppm): 5 chemical-shift based assignments, quality = 0.0468, support = 4.35, residual support = 31.6: O HN VAL 87 - HB VAL 87 3.36 +/- 0.52 99.897% * 99.3014% (0.05 10.0 4.35 31.60) = 100.000% kept HN ALA 93 - HB VAL 87 13.25 +/- 2.11 0.097% * 0.2373% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 87 28.17 +/- 5.79 0.004% * 0.2622% (0.12 1.0 0.02 0.02) = 0.000% HN THR 46 - HB VAL 87 23.95 +/- 4.52 0.003% * 0.0903% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 87 27.74 +/- 3.79 0.001% * 0.1088% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 4.26, residual support = 20.9: O HN LYS+ 55 - HB3 LYS+ 55 3.03 +/- 0.47 87.520% * 99.6376% (0.84 10.0 4.26 20.88) = 99.999% kept HN VAL 87 - HB2 PRO 116 5.23 +/- 1.15 11.707% * 0.0055% (0.05 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB2 PRO 116 14.15 +/- 3.60 0.453% * 0.0228% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 55 12.14 +/- 2.44 0.053% * 0.0849% (0.72 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 122 13.16 +/- 3.67 0.244% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 122 18.40 +/- 3.22 0.006% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 16.67 +/- 2.59 0.005% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 122 28.68 +/- 9.12 0.001% * 0.0270% (0.23 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 55 26.01 +/- 3.01 0.000% * 0.0629% (0.53 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 116 28.05 +/- 5.62 0.000% * 0.0361% (0.31 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 26.39 +/- 4.98 0.001% * 0.0150% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 21.97 +/- 4.68 0.006% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 27.87 +/- 4.23 0.000% * 0.0308% (0.26 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 23.96 +/- 3.99 0.001% * 0.0107% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 122 29.81 +/- 6.55 0.000% * 0.0230% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 26.94 +/- 3.67 0.000% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 3.93, residual support = 20.4: O HN LYS+ 63 - HB3 LYS+ 63 3.09 +/- 0.47 99.829% * 99.4940% (0.53 10.0 3.93 20.40) = 100.000% kept HN LYS+ 55 - HB3 LYS+ 63 12.37 +/- 2.86 0.151% * 0.0236% (0.12 1.0 0.02 0.02) = 0.000% HN THR 38 - HB2 LYS+ 117 28.09 +/- 5.92 0.006% * 0.0178% (0.09 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 PRO 116 25.42 +/- 4.35 0.003% * 0.0319% (0.17 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 117 28.57 +/- 5.92 0.005% * 0.0171% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 116 27.78 +/- 4.47 0.000% * 0.1523% (0.81 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 21.56 +/- 2.43 0.002% * 0.0209% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 116 27.91 +/- 5.82 0.001% * 0.0361% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 117 30.27 +/- 6.33 0.001% * 0.0194% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 LYS+ 117 29.91 +/- 6.43 0.001% * 0.0202% (0.11 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 117 30.59 +/- 5.09 0.000% * 0.0817% (0.43 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 LYS+ 117 30.28 +/- 4.80 0.000% * 0.0851% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 5 chemical-shift based assignments, quality = 0.0753, support = 2.9, residual support = 44.4: HB2 SER 88 - HB VAL 87 4.89 +/- 0.86 90.626% * 24.5385% (0.06 2.78 49.51) = 85.603% kept HA ASN 89 - HB VAL 87 8.17 +/- 0.85 4.975% * 75.0817% (0.15 3.60 13.81) = 14.377% kept HA MET 126 - HB VAL 87 15.55 +/- 5.26 3.141% * 0.1195% (0.04 0.02 0.02) = 0.014% HA2 GLY 71 - HB VAL 87 19.79 +/- 5.03 1.236% * 0.0957% (0.03 0.02 0.02) = 0.005% HA LYS+ 44 - HB VAL 87 23.18 +/- 3.96 0.023% * 0.1646% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 40 chemical-shift based assignments, quality = 0.309, support = 2.0, residual support = 20.4: O T HA LYS+ 63 - HB3 LYS+ 63 2.71 +/- 0.26 95.834% * 92.5046% (0.31 10.0 10.00 2.00 20.40) = 99.996% kept HA ASN 89 - HB3 PRO 116 9.42 +/- 2.25 0.395% * 0.2847% (0.95 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB3 PRO 116 10.80 +/- 3.59 0.563% * 0.1962% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 49 - HB3 LYS+ 63 10.62 +/- 4.41 2.474% * 0.0286% (0.10 1.0 1.00 0.02 0.02) = 0.001% T HA ARG+ 53 - HB3 LYS+ 63 12.79 +/- 4.54 0.092% * 0.2521% (0.08 1.0 10.00 0.02 0.02) = 0.000% HB THR 106 - HB3 PRO 116 11.22 +/- 3.59 0.180% * 0.0636% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB2 LYS+ 117 12.69 +/- 3.44 0.064% * 0.0982% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 63 11.81 +/- 2.81 0.041% * 0.1163% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 117 11.99 +/- 3.54 0.109% * 0.0318% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB3 LYS+ 117 12.95 +/- 3.46 0.036% * 0.0958% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB2 LYS+ 117 12.15 +/- 2.17 0.023% * 0.1425% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 63 11.87 +/- 3.23 0.041% * 0.0672% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 117 12.14 +/- 3.45 0.089% * 0.0310% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 117 12.52 +/- 2.39 0.020% * 0.1390% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 117 21.94 +/- 4.10 0.016% * 0.0195% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 PRO 116 21.17 +/- 4.29 0.001% * 0.2756% (0.92 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 63 - HB3 PRO 116 28.07 +/- 4.28 0.000% * 1.6169% (0.54 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 LYS+ 117 21.57 +/- 4.19 0.009% * 0.0200% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HA ARG+ 53 - HB3 PRO 116 28.27 +/- 5.51 0.000% * 0.4407% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 116 18.44 +/- 3.22 0.003% * 0.0400% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 116 23.27 +/- 3.40 0.001% * 0.2032% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 63 23.98 +/- 7.05 0.004% * 0.0229% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 63 21.13 +/- 2.09 0.001% * 0.1577% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 63 - HB3 LYS+ 117 31.04 +/- 5.22 0.000% * 0.7893% (0.26 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 63 - HB2 LYS+ 117 30.72 +/- 4.86 0.000% * 0.8092% (0.27 1.0 10.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 117 24.58 +/- 5.38 0.001% * 0.1345% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB2 LYS+ 117 24.08 +/- 5.10 0.001% * 0.1379% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA ARG+ 53 - HB2 LYS+ 117 30.25 +/- 6.17 0.000% * 0.2205% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA ARG+ 53 - HB3 LYS+ 117 30.63 +/- 5.97 0.000% * 0.2151% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 63 24.42 +/- 2.94 0.000% * 0.1629% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 116 25.07 +/- 3.22 0.000% * 0.1174% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB3 LYS+ 63 26.32 +/- 5.07 0.000% * 0.1122% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 LYS+ 117 26.02 +/- 3.54 0.000% * 0.1017% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 117 26.51 +/- 3.33 0.000% * 0.0992% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB3 PRO 116 26.94 +/- 3.85 0.000% * 0.0500% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 117 27.64 +/- 3.35 0.000% * 0.0588% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 117 28.18 +/- 3.28 0.000% * 0.0573% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 63 28.53 +/- 4.89 0.000% * 0.0364% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB2 LYS+ 117 29.42 +/- 3.42 0.000% * 0.0250% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 117 29.89 +/- 3.31 0.000% * 0.0244% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2033 (3.62, 1.89, 32.34 ppm): 6 chemical-shift based assignments, quality = 0.108, support = 6.76, residual support = 53.0: HA ASN 89 - HB2 PRO 104 5.47 +/- 1.38 66.089% * 95.5412% (0.11 6.79 53.28) = 99.572% kept HD2 PRO 112 - HB3 MET 118 10.27 +/- 4.25 12.542% * 1.3943% (0.54 0.02 0.02) = 0.276% HD2 PRO 112 - HB2 PRO 104 9.60 +/- 3.38 20.358% * 0.4285% (0.17 0.02 0.02) = 0.138% HA ASN 89 - HB3 MET 118 12.47 +/- 1.83 0.951% * 0.9161% (0.35 0.02 0.02) = 0.014% HA ILE 48 - HB2 PRO 104 20.77 +/- 3.83 0.054% * 0.4043% (0.16 0.02 0.02) = 0.000% HA ILE 48 - HB3 MET 118 27.16 +/- 5.01 0.006% * 1.3156% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.55 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 8 chemical-shift based assignments, quality = 0.347, support = 0.02, residual support = 0.02: HB2 ASP- 115 - HB VAL 87 10.30 +/- 2.76 41.897% * 18.5799% (0.38 0.02 0.02) = 71.837% kept HB2 ASP- 115 - HB2 LYS+ 110 10.39 +/- 3.31 42.226% * 3.9495% (0.08 0.02 0.02) = 15.390% kept HB2 ASP- 36 - HB VAL 87 24.38 +/- 5.30 3.041% * 30.3621% (0.62 0.02 0.02) = 8.521% kept HB3 LYS+ 81 - HB VAL 87 15.82 +/- 2.20 2.708% * 5.3648% (0.11 0.02 0.02) = 1.341% kept HA1 GLY 58 - HB2 LYS+ 110 23.13 +/- 7.48 2.342% * 5.9865% (0.12 0.02 0.02) = 1.294% kept HB3 LYS+ 81 - HB2 LYS+ 110 17.38 +/- 5.28 7.324% * 1.1404% (0.02 0.02 0.02) = 0.771% kept HA1 GLY 58 - HB VAL 87 25.10 +/- 4.83 0.285% * 28.1627% (0.58 0.02 0.02) = 0.741% kept HB2 ASP- 36 - HB2 LYS+ 110 25.54 +/- 4.77 0.176% * 6.4540% (0.13 0.02 0.02) = 0.105% Distance limit 5.50 A violated in 17 structures by 2.20 A, eliminated. Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 15 chemical-shift based assignments, quality = 0.282, support = 0.879, residual support = 3.95: HA1 GLY 58 - HB VAL 62 9.60 +/- 2.46 15.292% * 44.6574% (0.23 1.44 7.83) = 50.313% kept HB2 ASP- 115 - HB2 PRO 112 6.39 +/- 2.25 37.660% * 9.6266% (0.20 0.36 0.02) = 26.710% kept HB3 LYS+ 81 - HB2 PRO 112 14.76 +/- 6.17 10.134% * 16.1216% (0.47 0.26 0.02) = 12.036% kept HB3 LYS+ 81 - HB3 PRO 112 15.33 +/- 6.41 6.689% * 18.4304% (0.49 0.28 0.02) = 9.083% kept HB2 ASP- 115 - HB3 PRO 112 6.81 +/- 2.30 25.100% * 0.5519% (0.21 0.02 0.02) = 1.021% kept HA1 GLY 58 - HB3 PRO 112 22.84 +/- 8.01 4.818% * 2.2431% (0.85 0.02 0.02) = 0.796% kept HA1 GLY 58 - HB2 PRO 112 22.43 +/- 7.93 0.230% * 2.1551% (0.81 0.02 0.02) = 0.036% HB2 ASP- 36 - HB2 PRO 112 24.57 +/- 4.31 0.007% * 1.6360% (0.62 0.02 0.02) = 0.001% HB2 ASP- 36 - HB3 PRO 112 25.09 +/- 4.22 0.006% * 1.7027% (0.64 0.02 0.02) = 0.001% HG3 PRO 35 - HB2 PRO 112 23.14 +/- 3.98 0.011% * 0.8124% (0.31 0.02 0.02) = 0.001% HG3 PRO 35 - HB3 PRO 112 23.58 +/- 4.11 0.009% * 0.8455% (0.32 0.02 0.02) = 0.001% HB2 ASP- 36 - HB VAL 62 24.02 +/- 3.70 0.013% * 0.4706% (0.18 0.02 0.02) = 0.000% HG3 PRO 35 - HB VAL 62 23.84 +/- 4.69 0.023% * 0.2337% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 62 28.80 +/- 4.92 0.004% * 0.3605% (0.14 0.02 0.02) = 0.000% HB2 ASP- 115 - HB VAL 62 27.28 +/- 5.36 0.004% * 0.1525% (0.06 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.01 A, kept. Peak 2039 (2.29, 2.29, 32.33 ppm): 2 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.93) kept HB3 PRO 86 - HB3 PRO 86 (0.20) kept Peak 2041 (2.28, 1.89, 32.29 ppm): 8 chemical-shift based assignments, quality = 0.182, support = 0.0199, residual support = 0.0199: HB2 PRO 86 - HB3 MET 118 9.49 +/- 2.24 45.908% * 14.0123% (0.23 1.00 0.02 0.02) = 66.705% kept HB2 PRO 86 - HB2 PRO 104 9.54 +/- 2.38 40.650% * 5.2717% (0.09 1.00 0.02 0.02) = 22.221% kept T HA1 GLY 58 - HB2 PRO 104 21.36 +/- 4.90 1.388% * 50.6046% (0.08 10.00 0.02 0.02) = 7.282% kept HB VAL 80 - HB2 PRO 104 14.16 +/- 4.42 10.211% * 2.4112% (0.04 1.00 0.02 0.02) = 2.553% kept HB VAL 80 - HB3 MET 118 18.04 +/- 2.97 1.321% * 6.4091% (0.11 1.00 0.02 0.02) = 0.878% kept HA1 GLY 58 - HB3 MET 118 27.00 +/- 6.81 0.192% * 13.4508% (0.22 1.00 0.02 0.02) = 0.268% HG3 GLU- 64 - HB2 PRO 104 23.70 +/- 3.74 0.278% * 2.1433% (0.04 1.00 0.02 0.02) = 0.062% HG3 GLU- 64 - HB3 MET 118 29.90 +/- 5.10 0.053% * 5.6970% (0.09 1.00 0.02 0.02) = 0.031% Distance limit 4.06 A violated in 19 structures by 3.22 A, eliminated. Peak unassigned. Peak 2044 (2.08, 2.49, 32.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2048 (1.97, 2.29, 32.33 ppm): 16 chemical-shift based assignments, quality = 0.584, support = 2.58, residual support = 12.7: HG3 PRO 116 - HB2 PRO 86 4.08 +/- 0.77 39.122% * 60.7101% (0.71 2.64 12.72) = 56.227% kept HG3 PRO 116 - HB3 PRO 86 3.88 +/- 0.80 52.608% * 35.0647% (0.43 2.50 12.72) = 43.670% kept HG3 PRO 104 - HB2 PRO 86 8.73 +/- 2.56 5.790% * 0.5992% (0.92 0.02 0.02) = 0.082% HG3 PRO 104 - HB3 PRO 86 8.80 +/- 2.44 1.404% * 0.3652% (0.56 0.02 0.02) = 0.012% HB VAL 122 - HB3 PRO 86 13.95 +/- 3.79 0.598% * 0.3225% (0.49 0.02 0.02) = 0.005% HB VAL 122 - HB2 PRO 86 13.81 +/- 3.49 0.238% * 0.5290% (0.81 0.02 0.02) = 0.003% HB3 GLU- 109 - HB3 PRO 86 14.91 +/- 3.30 0.039% * 0.3349% (0.51 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 15.51 +/- 3.05 0.045% * 0.2604% (0.40 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 15.11 +/- 3.05 0.021% * 0.5494% (0.84 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 15.51 +/- 3.25 0.050% * 0.1587% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB2 PRO 86 17.17 +/- 3.78 0.019% * 0.3083% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 17.06 +/- 3.76 0.029% * 0.1879% (0.29 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PRO 86 15.38 +/- 2.08 0.015% * 0.1410% (0.22 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 15.28 +/- 2.28 0.016% * 0.0860% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 27.21 +/- 5.28 0.002% * 0.2377% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 27.31 +/- 5.37 0.001% * 0.1449% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 1 structures by 0.08 A, kept. Peak 2049 (1.96, 1.95, 32.51 ppm): 2 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept HB2 PRO 116 - HB2 PRO 116 (0.15) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 5 diagonal assignments: HB3 LYS+ 117 - HB3 LYS+ 117 (0.69) kept HB2 LYS+ 117 - HB2 LYS+ 117 (0.60) kept HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) kept HB3 PRO 116 - HB3 PRO 116 (0.15) kept HB2 PRO 59 - HB2 PRO 59 (0.08) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 24 chemical-shift based assignments, quality = 0.66, support = 2.0, residual support = 8.23: O HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 99.290% * 96.1395% (0.66 10.0 1.00 2.00 8.23) = 99.999% kept HB2 LYS+ 117 - HB2 PRO 116 5.05 +/- 1.08 0.450% * 0.0961% (0.66 1.0 1.00 0.02 8.77) = 0.000% HB3 LYS+ 117 - HB2 PRO 116 5.48 +/- 0.89 0.181% * 0.0911% (0.63 1.0 1.00 0.02 8.77) = 0.000% HB3 ARG+ 53 - HB3 LYS+ 55 6.58 +/- 0.67 0.046% * 0.0681% (0.47 1.0 1.00 0.02 2.04) = 0.000% HB3 LYS+ 63 - HB3 LYS+ 55 11.94 +/- 3.36 0.015% * 0.1202% (0.83 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 31 - HB3 LYS+ 55 17.69 +/- 3.89 0.001% * 1.1605% (0.80 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB2 PRO 116 8.93 +/- 1.30 0.010% * 0.0961% (0.66 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 31 - HB2 PRO 116 17.39 +/- 2.69 0.000% * 0.9808% (0.67 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HB2 PRO 116 12.14 +/- 2.22 0.002% * 0.0575% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 PRO 116 15.73 +/- 3.77 0.001% * 0.0938% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 55 14.85 +/- 3.11 0.001% * 0.0963% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 PRO 116 13.71 +/- 2.77 0.001% * 0.0347% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB3 LYS+ 55 24.04 +/- 8.46 0.000% * 0.1138% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 LYS+ 55 26.88 +/- 9.20 0.000% * 0.1110% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 LYS+ 55 26.95 +/- 8.92 0.000% * 0.0410% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB2 PRO 116 18.38 +/- 4.28 0.000% * 0.0253% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 LYS+ 55 27.20 +/- 6.11 0.000% * 0.1138% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LYS+ 55 29.21 +/- 6.56 0.000% * 0.1138% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 LYS+ 55 29.56 +/- 6.51 0.000% * 0.1078% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HB3 LYS+ 55 23.32 +/- 3.19 0.000% * 0.0681% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 116 24.10 +/- 4.08 0.000% * 0.0814% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PRO 116 28.39 +/- 5.87 0.000% * 0.0575% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 PRO 116 28.81 +/- 3.93 0.000% * 0.1016% (0.70 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB3 LYS+ 55 26.71 +/- 3.33 0.000% * 0.0300% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2055 (1.56, 1.96, 32.49 ppm): 18 chemical-shift based assignments, quality = 0.479, support = 0.46, residual support = 0.0199: HB3 LEU 90 - HB2 PRO 116 10.66 +/- 3.22 17.603% * 60.1355% (0.48 0.59 0.02) = 73.116% kept QG2 THR 24 - HB3 LYS+ 55 9.77 +/- 2.25 20.829% * 14.0467% (0.52 0.13 0.02) = 20.208% kept HB3 LEU 23 - HB3 LYS+ 55 9.47 +/- 1.48 18.062% * 1.3291% (0.31 0.02 0.02) = 1.658% kept HD3 LYS+ 60 - HB3 LYS+ 55 11.80 +/- 1.60 7.260% * 2.1101% (0.50 0.02 0.02) = 1.058% kept HG LEU 17 - HB2 PRO 116 11.54 +/- 2.80 9.474% * 1.5658% (0.37 0.02 0.02) = 1.025% kept HG13 ILE 29 - HB3 LYS+ 55 12.27 +/- 2.86 5.785% * 2.3898% (0.56 0.02 0.02) = 0.955% kept HG3 LYS+ 60 - HB3 LYS+ 55 12.11 +/- 2.00 6.103% * 1.7353% (0.41 0.02 0.02) = 0.731% kept QG2 THR 24 - HB2 PRO 116 18.63 +/- 5.53 5.731% * 1.7773% (0.42 0.02 0.02) = 0.703% kept QG2 VAL 80 - HB2 PRO 116 12.30 +/- 2.00 5.157% * 0.4562% (0.11 0.02 0.02) = 0.162% HB3 LEU 23 - HB2 PRO 116 20.30 +/- 5.25 1.734% * 1.0780% (0.25 0.02 0.02) = 0.129% HB ILE 19 - HB2 PRO 116 15.38 +/- 1.95 1.004% * 1.4878% (0.35 0.02 0.02) = 0.103% HG13 ILE 29 - HB2 PRO 116 20.28 +/- 3.49 0.383% * 1.9382% (0.46 0.02 0.02) = 0.051% HB ILE 19 - HB3 LYS+ 55 19.73 +/- 2.34 0.260% * 1.8345% (0.43 0.02 0.02) = 0.033% HD3 LYS+ 60 - HB2 PRO 116 25.58 +/- 6.49 0.165% * 1.7114% (0.40 0.02 0.02) = 0.019% HB3 LEU 90 - HB3 LYS+ 55 25.50 +/- 4.44 0.088% * 2.5039% (0.59 0.02 0.02) = 0.015% HG LEU 17 - HB3 LYS+ 55 24.41 +/- 3.42 0.108% * 1.9307% (0.45 0.02 0.02) = 0.014% HG3 LYS+ 60 - HB2 PRO 116 25.40 +/- 6.34 0.117% * 1.4074% (0.33 0.02 0.02) = 0.011% QG2 VAL 80 - HB3 LYS+ 55 23.78 +/- 4.69 0.135% * 0.5624% (0.13 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 13 structures by 1.25 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 30 chemical-shift based assignments, quality = 0.733, support = 1.76, residual support = 20.9: O HG3 LYS+ 55 - HB3 LYS+ 55 2.53 +/- 0.26 97.684% * 98.8673% (0.73 10.0 1.76 20.88) = 100.000% kept HG LEU 90 - HB2 PRO 116 10.47 +/- 3.06 0.271% * 0.0830% (0.54 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PRO 116 9.85 +/- 2.17 0.187% * 0.0722% (0.47 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 55 11.54 +/- 1.78 0.022% * 0.1252% (0.82 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 6.76 +/- 1.27 1.308% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 116 15.88 +/- 3.76 0.022% * 0.0471% (0.31 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 55 15.38 +/- 3.45 0.010% * 0.0711% (0.46 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 PRO 35 7.36 +/- 1.40 0.427% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 55 23.44 +/- 8.75 0.004% * 0.1089% (0.71 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 13.69 +/- 2.63 0.008% * 0.0281% (0.18 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 55 27.31 +/- 9.36 0.001% * 0.0711% (0.46 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 55 15.50 +/- 2.61 0.005% * 0.0194% (0.13 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 11.60 +/- 2.15 0.035% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 21.10 +/- 3.11 0.001% * 0.0424% (0.28 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 116 20.15 +/- 3.58 0.001% * 0.0165% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 PRO 116 25.57 +/- 5.57 0.000% * 0.0830% (0.54 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 55 26.26 +/- 4.42 0.000% * 0.1252% (0.82 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 55 19.35 +/- 2.45 0.001% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 116 26.97 +/- 5.66 0.000% * 0.0746% (0.49 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB2 PRO 116 22.31 +/- 4.09 0.001% * 0.0165% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 25.46 +/- 4.16 0.000% * 0.0471% (0.31 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 16.79 +/- 3.34 0.003% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 35 27.52 +/- 7.10 0.002% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 22.05 +/- 2.46 0.000% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% QB ALA 42 - HB2 PRO 116 21.02 +/- 3.27 0.001% * 0.0128% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 20.01 +/- 4.03 0.001% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 22.00 +/- 5.00 0.001% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 17.24 +/- 3.59 0.002% * 0.0023% (0.01 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 35 24.11 +/- 4.12 0.000% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 25.87 +/- 3.68 0.000% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 22 chemical-shift based assignments, quality = 0.471, support = 0.0198, residual support = 0.0198: QB ALA 91 - HB2 PRO 116 10.46 +/- 2.80 24.796% * 5.5000% (0.55 0.02 0.02) = 36.543% kept HG3 ARG+ 22 - HB3 LYS+ 55 14.14 +/- 2.66 6.062% * 6.5635% (0.65 0.02 0.02) = 10.662% kept HB2 LEU 17 - HB2 PRO 116 10.81 +/- 2.77 25.385% * 1.4498% (0.14 0.02 0.02) = 9.861% kept HB3 LYS+ 20 - HB2 PRO 116 14.61 +/- 2.50 3.601% * 5.3672% (0.53 0.02 0.02) = 5.179% kept HG LEU 74 - HB2 PRO 116 13.69 +/- 2.63 5.835% * 3.0354% (0.30 0.02 0.02) = 4.746% kept HG3 LYS+ 20 - HB2 PRO 116 14.72 +/- 3.02 5.233% * 2.8301% (0.28 0.02 0.02) = 3.968% kept HB2 LYS+ 20 - HB2 PRO 116 14.53 +/- 2.63 3.836% * 3.7613% (0.37 0.02 0.02) = 3.867% kept HG3 ARG+ 22 - HB2 PRO 116 17.24 +/- 4.17 2.853% * 4.6557% (0.46 0.02 0.02) = 3.559% kept HG13 ILE 19 - HB2 PRO 116 15.42 +/- 2.43 2.544% * 4.4434% (0.44 0.02 0.02) = 3.030% kept HG2 LYS+ 78 - HB2 PRO 116 17.62 +/- 2.98 2.116% * 5.2144% (0.52 0.02 0.02) = 2.956% kept HB3 LYS+ 20 - HB3 LYS+ 55 17.21 +/- 2.91 1.333% * 7.5666% (0.75 0.02 0.02) = 2.702% kept HG3 LYS+ 20 - HB3 LYS+ 55 16.98 +/- 3.40 2.031% * 3.9898% (0.40 0.02 0.02) = 2.172% kept HB2 LYS+ 20 - HB3 LYS+ 55 17.21 +/- 2.83 1.525% * 5.3026% (0.53 0.02 0.02) = 2.166% kept HD3 LYS+ 20 - HB3 LYS+ 55 16.94 +/- 3.64 4.950% * 1.4355% (0.14 0.02 0.02) = 1.904% kept QG2 THR 39 - HB3 LYS+ 55 17.88 +/- 2.67 1.147% * 5.9521% (0.59 0.02 0.02) = 1.829% kept HG2 LYS+ 78 - HB3 LYS+ 55 28.75 +/- 5.36 0.654% * 7.3512% (0.73 0.02 0.02) = 1.288% kept HD3 LYS+ 20 - HB2 PRO 116 14.51 +/- 2.80 4.431% * 1.0183% (0.10 0.02 0.02) = 1.209% kept HG13 ILE 19 - HB3 LYS+ 55 20.90 +/- 2.71 0.468% * 6.2642% (0.62 0.02 0.02) = 0.786% kept QB ALA 91 - HB3 LYS+ 55 21.63 +/- 2.68 0.328% * 7.7539% (0.77 0.02 0.02) = 0.682% kept HG LEU 74 - HB3 LYS+ 55 21.10 +/- 3.11 0.390% * 4.2793% (0.43 0.02 0.02) = 0.447% QG2 THR 39 - HB2 PRO 116 22.03 +/- 3.58 0.309% * 4.2220% (0.42 0.02 0.02) = 0.350% HB2 LEU 17 - HB3 LYS+ 55 24.16 +/- 3.65 0.172% * 2.0439% (0.20 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 17 structures by 2.13 A, eliminated. Peak unassigned. Peak 2059 (1.15, 1.90, 32.60 ppm): 24 chemical-shift based assignments, quality = 0.135, support = 0.273, residual support = 0.291: QB ALA 33 - HB3 PRO 35 5.96 +/- 0.67 50.849% * 10.7423% (0.05 0.33 0.17) = 72.952% kept QG2 THR 106 - HB3 MET 118 7.60 +/- 3.19 25.598% * 5.4405% (0.46 0.02 0.88) = 18.600% kept HG3 LYS+ 32 - HB3 PRO 35 12.02 +/- 1.11 0.875% * 25.7464% (0.05 0.80 0.02) = 3.009% kept HD3 LYS+ 111 - HB3 MET 118 12.10 +/- 3.96 4.572% * 3.4498% (0.29 0.02 0.02) = 2.106% kept QG2 THR 106 - HB2 PRO 116 8.95 +/- 2.90 11.327% * 1.3759% (0.12 0.02 0.02) = 2.081% kept HD3 LYS+ 111 - HB2 PRO 116 12.66 +/- 2.79 4.511% * 0.8724% (0.07 0.02 0.02) = 0.526% kept HG LEU 74 - HB3 MET 118 17.51 +/- 2.84 0.119% * 11.0987% (0.93 0.02 0.02) = 0.177% HG LEU 74 - HB2 PRO 116 13.69 +/- 2.63 0.418% * 2.8068% (0.24 0.02 0.02) = 0.157% HB2 LEU 74 - HB3 MET 118 17.77 +/- 2.88 0.197% * 4.1949% (0.35 0.02 0.02) = 0.110% HB2 LEU 74 - HB2 PRO 116 13.72 +/- 2.73 0.536% * 1.0609% (0.09 0.02 0.02) = 0.076% QB ALA 33 - HB3 MET 118 20.37 +/- 3.81 0.058% * 4.5951% (0.39 0.02 0.02) = 0.035% QG2 THR 106 - HB3 PRO 35 20.54 +/- 5.12 0.254% * 0.7612% (0.06 0.02 0.02) = 0.026% HG3 PRO 59 - HB3 MET 118 26.78 +/- 7.37 0.021% * 9.3360% (0.78 0.02 0.02) = 0.026% HG LEU 74 - HB3 PRO 35 17.24 +/- 3.59 0.106% * 1.5528% (0.13 0.02 0.02) = 0.022% HB3 LYS+ 66 - HB3 MET 118 26.68 +/- 5.34 0.038% * 3.8126% (0.32 0.02 0.02) = 0.019% QB ALA 33 - HB2 PRO 116 17.54 +/- 3.89 0.101% * 1.1621% (0.10 0.02 0.02) = 0.016% HG3 LYS+ 32 - HB3 MET 118 22.13 +/- 3.88 0.025% * 4.5951% (0.39 0.02 0.02) = 0.015% HB2 LEU 74 - HB3 PRO 35 17.24 +/- 4.21 0.161% * 0.5869% (0.05 0.02 0.02) = 0.013% HG3 PRO 59 - HB2 PRO 116 24.86 +/- 6.04 0.036% * 2.3610% (0.20 0.02 0.02) = 0.011% HG3 LYS+ 32 - HB2 PRO 116 18.80 +/- 3.42 0.047% * 1.1621% (0.10 0.02 0.02) = 0.007% HG3 PRO 59 - HB3 PRO 35 21.91 +/- 5.25 0.037% * 1.3062% (0.11 0.02 0.02) = 0.006% HB3 LYS+ 66 - HB3 PRO 35 18.95 +/- 3.16 0.081% * 0.5334% (0.04 0.02 0.02) = 0.006% HB3 LYS+ 66 - HB2 PRO 116 23.69 +/- 5.05 0.026% * 0.9642% (0.08 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB3 PRO 35 27.22 +/- 5.35 0.007% * 0.4827% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 15 chemical-shift based assignments, quality = 0.0721, support = 4.57, residual support = 31.6: O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.01 99.882% * 98.4063% (0.07 10.0 4.57 31.60) = 100.000% kept QD1 LEU 17 - HB VAL 87 9.30 +/- 1.77 0.033% * 0.1677% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 87 10.63 +/- 2.56 0.032% * 0.1594% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 9.97 +/- 2.35 0.040% * 0.0677% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 12.06 +/- 2.28 0.006% * 0.2151% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 87 15.09 +/- 2.30 0.002% * 0.2176% (0.16 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 87 13.97 +/- 2.40 0.002% * 0.1372% (0.10 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 87 20.48 +/- 4.71 0.001% * 0.1068% (0.08 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 16.47 +/- 2.67 0.001% * 0.0677% (0.05 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 19.11 +/- 3.18 0.000% * 0.0902% (0.07 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 20.41 +/- 4.78 0.001% * 0.0677% (0.05 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 19.08 +/- 3.42 0.000% * 0.0749% (0.05 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 87 20.55 +/- 3.53 0.000% * 0.0902% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 22.65 +/- 3.74 0.000% * 0.0824% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 28.67 +/- 4.05 0.000% * 0.0489% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.118, support = 4.38, residual support = 47.2: O HN VAL 62 - HB VAL 62 2.86 +/- 0.57 99.948% * 99.2512% (0.12 10.0 4.38 47.17) = 100.000% kept HN PHE 34 - HB VAL 62 19.69 +/- 3.95 0.022% * 0.1282% (0.15 1.0 0.02 0.02) = 0.000% HN SER 69 - HB VAL 62 16.40 +/- 2.91 0.008% * 0.0931% (0.11 1.0 0.02 0.02) = 0.000% HN THR 95 - HB2 PRO 112 18.25 +/- 3.63 0.005% * 0.0613% (0.07 1.0 0.02 0.02) = 0.000% HN THR 95 - HB VAL 62 20.93 +/- 4.20 0.002% * 0.1229% (0.15 1.0 0.02 0.02) = 0.000% HN PHE 34 - HB2 PRO 112 20.09 +/- 3.70 0.003% * 0.0639% (0.08 1.0 0.02 0.02) = 0.000% HN THR 95 - HB3 PRO 112 19.06 +/- 3.62 0.003% * 0.0509% (0.06 1.0 0.02 0.02) = 0.000% HN PHE 34 - HB3 PRO 112 20.69 +/- 3.61 0.002% * 0.0531% (0.06 1.0 0.02 0.02) = 0.000% HN SER 69 - HB2 PRO 112 20.38 +/- 2.94 0.002% * 0.0464% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 112 24.57 +/- 6.19 0.001% * 0.0495% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB3 PRO 112 25.14 +/- 6.19 0.001% * 0.0411% (0.05 1.0 0.02 0.02) = 0.000% HN SER 69 - HB3 PRO 112 21.29 +/- 2.85 0.001% * 0.0386% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 PRO 86 14.02 +/- 1.98 33.517% * 34.9976% (0.15 0.02 0.02) = 46.292% kept HN VAL 80 - HB2 PRO 86 14.04 +/- 2.20 32.691% * 23.0975% (0.10 0.02 0.02) = 29.799% kept HN VAL 73 - HB2 PRO 86 14.50 +/- 3.23 31.192% * 17.3793% (0.08 0.02 0.02) = 21.393% kept HN THR 39 - HB2 PRO 86 24.18 +/- 4.18 2.599% * 24.5257% (0.11 0.02 0.02) = 2.516% kept Distance limit 5.50 A violated in 20 structures by 5.47 A, eliminated. Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 12 chemical-shift based assignments, quality = 0.0595, support = 1.16, residual support = 12.3: HA PRO 86 - HB2 PRO 116 4.74 +/- 1.42 77.618% * 70.4728% (0.06 1.18 12.72) = 96.939% kept HA ASN 89 - HB2 PRO 116 9.05 +/- 1.81 7.315% * 21.1476% (0.04 0.50 0.02) = 2.742% kept HA ALA 103 - HB2 PRO 116 9.05 +/- 2.99 12.501% * 1.2828% (0.06 0.02 0.02) = 0.284% HA ILE 101 - HB2 PRO 116 12.31 +/- 2.02 0.601% * 1.0644% (0.05 0.02 0.02) = 0.011% HA VAL 73 - HB2 PRO 116 15.21 +/- 3.10 0.628% * 0.7782% (0.04 0.02 0.02) = 0.009% HA CYS 123 - HB2 PRO 116 12.56 +/- 3.62 0.735% * 0.4534% (0.02 0.02 0.02) = 0.006% HA ILE 100 - HB2 PRO 116 14.70 +/- 1.98 0.144% * 1.1103% (0.06 0.02 0.02) = 0.003% HA LYS+ 32 - HB2 PRO 116 18.74 +/- 3.25 0.096% * 1.2574% (0.06 0.02 0.02) = 0.002% HA ASN 76 - HB2 PRO 116 16.09 +/- 3.10 0.170% * 0.6994% (0.04 0.02 0.02) = 0.002% HA VAL 99 - HB2 PRO 116 16.77 +/- 2.49 0.135% * 0.5960% (0.03 0.02 0.02) = 0.001% HA SER 77 - HB2 PRO 116 18.56 +/- 3.48 0.052% * 0.3315% (0.02 0.02 0.02) = 0.000% HA GLU- 50 - HB2 PRO 116 26.65 +/- 4.37 0.005% * 0.8063% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 2065 (4.46, 2.32, 32.18 ppm): 22 chemical-shift based assignments, quality = 0.705, support = 5.84, residual support = 31.0: O HA PRO 86 - HB3 PRO 86 2.45 +/- 0.21 56.565% * 52.3633% (0.80 10.0 5.32 31.01) = 68.472% kept O HA PRO 86 - HB2 PRO 86 2.58 +/- 0.21 42.603% * 31.9191% (0.49 10.0 7.00 31.01) = 31.436% kept HA ASN 89 - HB2 PRO 86 7.56 +/- 1.20 0.276% * 8.3180% (0.35 1.0 7.30 10.03) = 0.053% HA ASN 89 - HB3 PRO 86 7.82 +/- 1.33 0.247% * 6.7881% (0.57 1.0 3.63 10.03) = 0.039% HA ALA 103 - HB2 PRO 86 8.82 +/- 2.10 0.134% * 0.0289% (0.44 1.0 0.02 0.02) = 0.000% HA ALA 103 - HB3 PRO 86 9.07 +/- 2.20 0.079% * 0.0474% (0.73 1.0 0.02 0.02) = 0.000% HA ILE 101 - HB3 PRO 86 12.18 +/- 2.44 0.026% * 0.0556% (0.85 1.0 0.02 0.02) = 0.000% HA ILE 101 - HB2 PRO 86 11.97 +/- 2.24 0.010% * 0.0339% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB3 PRO 86 12.67 +/- 2.87 0.022% * 0.0126% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 PRO 86 14.36 +/- 2.66 0.004% * 0.0547% (0.84 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 PRO 86 13.76 +/- 2.40 0.004% * 0.0376% (0.58 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB2 PRO 86 12.84 +/- 2.84 0.013% * 0.0077% (0.12 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB2 PRO 86 14.13 +/- 2.57 0.003% * 0.0334% (0.51 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 PRO 86 13.74 +/- 2.22 0.003% * 0.0229% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 PRO 86 17.34 +/- 3.07 0.001% * 0.0492% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 86 16.33 +/- 2.09 0.001% * 0.0524% (0.80 1.0 0.02 0.02) = 0.000% HB THR 24 - HB3 PRO 86 22.70 +/- 5.85 0.003% * 0.0141% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 86 16.12 +/- 2.04 0.001% * 0.0319% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 PRO 86 17.31 +/- 2.96 0.001% * 0.0300% (0.46 1.0 0.02 0.02) = 0.000% HB THR 24 - HB2 PRO 86 22.41 +/- 5.92 0.002% * 0.0086% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 PRO 86 26.34 +/- 4.38 0.000% * 0.0562% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 PRO 86 26.15 +/- 4.39 0.000% * 0.0343% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.39, 2.18, 32.14 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 4.06, residual support = 37.9: HA ASN 89 - HB3 PRO 104 5.45 +/- 1.13 47.127% * 45.4610% (0.51 1.00 5.35 53.28) = 70.768% kept HA SER 88 - HB3 PRO 104 6.36 +/- 2.06 36.728% * 14.4853% (0.65 1.00 1.33 0.68) = 17.573% kept T HA VAL 73 - HB3 PRO 104 11.52 +/- 3.84 9.022% * 39.0787% (0.66 10.00 0.35 0.35) = 11.646% kept HA2 GLY 26 - HB3 PRO 104 18.55 +/- 6.42 5.126% * 0.0564% (0.17 1.00 0.02 0.02) = 0.010% HA LYS+ 117 - HB3 PRO 104 11.56 +/- 3.30 1.765% * 0.0396% (0.12 1.00 0.02 0.02) = 0.002% HA TRP 51 - HB3 PRO 104 23.15 +/- 5.42 0.035% * 0.2139% (0.64 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 PRO 104 21.98 +/- 4.25 0.043% * 0.1642% (0.49 1.00 0.02 0.02) = 0.000% HA THR 38 - HB3 PRO 104 20.99 +/- 4.40 0.042% * 0.1190% (0.36 1.00 0.02 0.02) = 0.000% HA THR 24 - HB3 PRO 104 19.32 +/- 5.37 0.078% * 0.0629% (0.19 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 PRO 104 22.16 +/- 5.45 0.024% * 0.1463% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 PRO 104 24.68 +/- 5.69 0.010% * 0.1728% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 2 structures by 0.13 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 24 chemical-shift based assignments, quality = 0.439, support = 3.72, residual support = 27.5: O T HA VAL 73 - HB VAL 73 2.45 +/- 0.23 90.697% * 59.8181% (0.43 10.0 10.00 3.65 26.99) = 96.957% kept HA ASN 89 - HB2 PRO 104 5.47 +/- 1.38 5.323% * 26.5344% (0.57 1.0 1.00 6.79 53.28) = 2.524% kept HA SER 88 - HB2 PRO 104 6.59 +/- 2.04 2.611% * 11.0050% (0.75 1.0 1.00 2.13 0.68) = 0.514% kept T HA VAL 73 - HB2 PRO 104 11.37 +/- 3.86 0.253% * 1.0161% (0.74 1.0 10.00 0.02 0.35) = 0.005% HA2 GLY 26 - HB2 PRO 104 18.12 +/- 6.24 0.946% * 0.0206% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 73 9.04 +/- 2.07 0.087% * 0.0460% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 PRO 104 21.77 +/- 5.30 0.004% * 0.5905% (0.43 1.0 10.00 0.02 0.02) = 0.000% HA SER 88 - HB VAL 73 11.82 +/- 2.57 0.027% * 0.0609% (0.44 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 60 - HB VAL 73 20.05 +/- 4.57 0.002% * 0.3476% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 PRO 104 11.84 +/- 3.04 0.028% * 0.0141% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB2 PRO 104 18.82 +/- 5.25 0.005% * 0.0356% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB VAL 73 15.37 +/- 3.07 0.004% * 0.0275% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB VAL 73 16.66 +/- 3.12 0.002% * 0.0397% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 22.14 +/- 3.97 0.001% * 0.0675% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 104 21.02 +/- 4.31 0.001% * 0.0468% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB2 PRO 104 22.80 +/- 5.49 0.000% * 0.0935% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 104 24.29 +/- 5.50 0.001% * 0.0716% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HB VAL 73 20.45 +/- 3.58 0.001% * 0.0209% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 73 15.32 +/- 2.51 0.003% * 0.0095% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB VAL 73 18.78 +/- 3.61 0.002% * 0.0122% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 18.44 +/- 3.81 0.002% * 0.0083% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB VAL 73 22.19 +/- 3.51 0.000% * 0.0551% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB VAL 73 24.62 +/- 4.39 0.000% * 0.0422% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 19.94 +/- 3.51 0.001% * 0.0161% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2068 (3.86, 2.32, 32.16 ppm): 20 chemical-shift based assignments, quality = 0.448, support = 5.69, residual support = 30.5: O T HD3 PRO 86 - HB3 PRO 86 3.97 +/- 0.09 15.394% * 38.7385% (0.68 10.0 10.00 5.96 31.01) = 43.165% kept O T HD3 PRO 86 - HB2 PRO 86 3.92 +/- 0.09 17.159% * 19.7239% (0.35 10.0 10.00 6.49 31.01) = 24.496% kept O T HD2 PRO 86 - HB3 PRO 86 3.74 +/- 0.28 25.421% * 11.1358% (0.19 10.0 10.00 4.38 31.01) = 20.490% kept O T HD2 PRO 86 - HB2 PRO 86 3.92 +/- 0.28 18.097% * 5.6699% (0.10 10.0 10.00 6.17 31.01) = 7.427% kept HA VAL 87 - HB3 PRO 86 5.33 +/- 0.70 3.756% * 5.8225% (0.72 1.0 1.00 2.82 23.32) = 1.583% kept HA VAL 87 - HB2 PRO 86 5.00 +/- 0.63 5.436% * 3.6591% (0.37 1.0 1.00 3.49 23.32) = 1.440% kept HA ASN 89 - HB2 PRO 86 7.56 +/- 1.20 1.311% * 7.5036% (0.36 1.0 1.00 7.30 10.03) = 0.712% kept HA ASN 89 - HB3 PRO 86 7.82 +/- 1.33 1.180% * 7.3312% (0.71 1.0 1.00 3.63 10.03) = 0.626% kept T HD2 PRO 116 - HB2 PRO 86 6.25 +/- 1.42 7.709% * 0.0702% (0.12 1.0 10.00 0.02 12.72) = 0.039% T HD2 PRO 116 - HB3 PRO 86 6.25 +/- 1.11 1.649% * 0.1378% (0.24 1.0 10.00 0.02 12.72) = 0.016% HB3 SER 88 - HB2 PRO 86 7.32 +/- 1.50 0.971% * 0.0223% (0.39 1.0 1.00 0.02 6.54) = 0.002% HB3 SER 88 - HB3 PRO 86 7.71 +/- 1.29 0.487% * 0.0438% (0.77 1.0 1.00 0.02 6.54) = 0.002% HB2 SER 85 - HB3 PRO 86 6.82 +/- 0.50 0.681% * 0.0289% (0.51 1.0 1.00 0.02 4.93) = 0.001% HB2 SER 85 - HB2 PRO 86 6.81 +/- 0.56 0.719% * 0.0147% (0.26 1.0 1.00 0.02 4.93) = 0.001% HA VAL 125 - HB3 PRO 86 15.92 +/- 4.68 0.011% * 0.0168% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 86 15.50 +/- 4.62 0.014% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 86 22.60 +/- 3.71 0.001% * 0.0274% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 86 22.46 +/- 3.74 0.001% * 0.0140% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 86 24.11 +/- 3.84 0.001% * 0.0207% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 86 23.95 +/- 3.74 0.001% * 0.0105% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2069 (3.86, 1.97, 32.17 ppm): 10 chemical-shift based assignments, quality = 0.0204, support = 2.26, residual support = 8.26: O HD2 PRO 116 - HB2 PRO 116 3.96 +/- 0.21 61.083% * 62.8825% (0.02 10.0 1.00 2.31 8.23) = 93.921% kept HD3 PRO 86 - HB2 PRO 116 6.12 +/- 1.04 5.576% * 19.2616% (0.06 1.0 1.00 1.90 12.72) = 2.626% kept HA VAL 87 - HB2 PRO 116 6.25 +/- 1.50 11.927% * 6.0910% (0.06 1.0 1.00 0.60 0.02) = 1.776% kept HD2 PRO 86 - HB2 PRO 116 6.10 +/- 1.49 13.011% * 4.7816% (0.01 1.0 1.00 1.90 12.72) = 1.521% kept HA ASN 89 - HB2 PRO 116 9.05 +/- 1.81 0.944% * 5.0679% (0.06 1.0 1.00 0.50 0.02) = 0.117% HB3 SER 88 - HB2 PRO 116 8.25 +/- 2.39 6.717% * 0.2183% (0.06 1.0 1.00 0.02 0.02) = 0.036% HB2 SER 85 - HB2 PRO 116 8.52 +/- 1.30 0.668% * 0.1372% (0.04 1.0 1.00 0.02 0.02) = 0.002% HA VAL 125 - HB2 PRO 116 15.41 +/- 4.34 0.068% * 0.0771% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 PRO 116 23.34 +/- 3.49 0.002% * 1.3771% (0.04 1.0 10.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 116 24.58 +/- 4.17 0.002% * 0.1057% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2070 (3.76, 2.18, 32.19 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 3.87, residual support = 25.5: O HD3 PRO 104 - HB3 PRO 104 3.90 +/- 0.21 79.735% * 75.9760% (0.55 10.0 1.00 3.75 23.41) = 92.933% kept HA ASN 89 - HB3 PRO 104 5.45 +/- 1.13 19.567% * 23.5398% (0.63 1.0 1.00 5.35 53.28) = 7.066% kept HB3 SER 27 - HB3 PRO 104 18.60 +/- 5.49 0.572% * 0.1104% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 44 - HB3 PRO 104 19.38 +/- 4.29 0.064% * 0.2356% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA LEU 43 - HB3 PRO 104 18.11 +/- 4.05 0.052% * 0.0415% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 104 21.08 +/- 3.58 0.009% * 0.0967% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 6.78, residual support = 53.2: HA ASN 89 - HB2 PRO 104 5.47 +/- 1.38 69.609% * 98.7675% (0.57 6.79 53.28) = 99.847% kept HD2 PRO 112 - HB2 PRO 104 9.60 +/- 3.38 20.526% * 0.4672% (0.91 0.02 0.02) = 0.139% HA ASN 89 - HB VAL 73 9.04 +/- 2.07 8.500% * 0.0853% (0.17 0.02 0.02) = 0.011% HD2 PRO 112 - HB VAL 73 15.36 +/- 4.53 1.221% * 0.1370% (0.27 0.02 0.02) = 0.002% HA ILE 48 - HB2 PRO 104 20.77 +/- 3.83 0.058% * 0.4199% (0.82 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 73 18.45 +/- 2.53 0.086% * 0.1231% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.55 A, kept. Peak 2072 (3.44, 2.06, 32.18 ppm): 9 chemical-shift based assignments, quality = 0.152, support = 3.15, residual support = 47.2: O T HA VAL 62 - HB VAL 62 2.67 +/- 0.28 99.663% * 99.6032% (0.15 10.0 10.00 3.15 47.17) = 100.000% kept HA ILE 48 - HB VAL 62 8.24 +/- 2.39 0.318% * 0.0203% (0.03 1.0 1.00 0.02 21.27) = 0.000% HB2 SER 69 - HB VAL 62 17.93 +/- 3.60 0.006% * 0.0730% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA THR 39 - HB VAL 62 17.05 +/- 3.28 0.005% * 0.0529% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB VAL 62 15.53 +/- 2.55 0.005% * 0.0279% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 25.30 +/- 4.36 0.001% * 0.0768% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 22.02 +/- 3.73 0.001% * 0.0310% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - HB VAL 62 27.74 +/- 5.49 0.000% * 0.0768% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 62 23.19 +/- 3.25 0.001% * 0.0381% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2080 (2.61, 2.61, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (2.50, 2.49, 32.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (2.31, 1.95, 32.25 ppm): 5 chemical-shift based assignments, quality = 0.329, support = 3.46, residual support = 12.7: T HB3 PRO 86 - HB2 PRO 116 4.04 +/- 0.81 51.852% * 61.6993% (0.38 10.00 3.05 12.72) = 63.553% kept T HB2 PRO 86 - HB2 PRO 116 4.11 +/- 0.77 48.057% * 38.1785% (0.24 10.00 4.16 12.72) = 36.447% kept HB2 TYR 83 - HB2 PRO 116 12.71 +/- 1.92 0.088% * 0.0306% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 116 25.25 +/- 5.08 0.002% * 0.0335% (0.21 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 116 27.47 +/- 4.69 0.001% * 0.0581% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 18 chemical-shift based assignments, quality = 0.616, support = 2.92, residual support = 23.4: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 87.902% * 66.6367% (0.63 10.0 10.00 2.96 23.41) = 94.597% kept O HG2 PRO 104 - HB2 PRO 104 2.60 +/- 0.30 10.312% * 32.4355% (0.31 10.0 1.00 2.18 23.41) = 5.402% kept HG2 PRO 104 - HB VAL 73 10.44 +/- 3.84 0.826% * 0.0296% (0.28 1.0 1.00 0.02 0.35) = 0.000% HB3 PRO 104 - HB VAL 73 11.41 +/- 4.25 0.330% * 0.0608% (0.58 1.0 1.00 0.02 0.35) = 0.000% HB2 ASP- 82 - HB VAL 73 10.65 +/- 3.70 0.195% * 0.0575% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB2 PRO 104 9.78 +/- 2.74 0.114% * 0.0299% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB VAL 73 5.94 +/- 1.26 0.175% * 0.0194% (0.18 1.0 1.00 0.02 6.39) = 0.000% HG2 GLN 102 - HB VAL 73 10.67 +/- 3.21 0.044% * 0.0561% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB VAL 73 13.29 +/- 4.39 0.058% * 0.0273% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 PRO 104 8.11 +/- 1.25 0.016% * 0.0615% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 13.09 +/- 6.12 0.022% * 0.0431% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 PRO 104 13.39 +/- 4.05 0.006% * 0.0212% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 14.10 +/- 2.82 0.001% * 0.0630% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB2 PRO 104 21.36 +/- 4.90 0.000% * 0.1985% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 126 - HB VAL 73 17.56 +/- 7.58 0.001% * 0.0393% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB VAL 73 20.98 +/- 3.99 0.000% * 0.1812% (0.17 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 26.27 +/- 5.99 0.000% * 0.0206% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB VAL 73 27.11 +/- 4.74 0.000% * 0.0188% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): 1 diagonal assignment: HB3 MET 118 - HB3 MET 118 (0.45) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 2.96, residual support = 23.4: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 99.326% * 99.6393% (0.73 10.0 2.96 23.41) = 100.000% kept HG3 LYS+ 120 - HB3 PRO 104 11.80 +/- 3.96 0.531% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HB3 PRO 104 10.06 +/- 3.89 0.130% * 0.0529% (0.39 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 14.12 +/- 4.13 0.009% * 0.0985% (0.73 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 104 11.55 +/- 2.48 0.004% * 0.0280% (0.21 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HB3 PRO 104 21.89 +/- 5.89 0.000% * 0.0529% (0.39 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 20.75 +/- 3.58 0.000% * 0.0691% (0.51 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 22.07 +/- 6.01 0.000% * 0.0343% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 15 chemical-shift based assignments, quality = 0.117, support = 4.62, residual support = 23.3: QG2 VAL 87 - HB2 PRO 86 3.82 +/- 0.88 88.683% * 95.8032% (0.12 4.62 23.32) = 99.959% kept QG2 VAL 105 - HB2 PRO 86 10.07 +/- 2.26 4.272% * 0.3173% (0.09 0.02 0.02) = 0.016% QD1 LEU 17 - HB2 PRO 86 8.88 +/- 2.25 3.363% * 0.3173% (0.09 0.02 0.02) = 0.013% QG2 VAL 73 - HB2 PRO 86 10.87 +/- 2.40 0.669% * 0.5912% (0.17 0.02 0.02) = 0.005% QG1 VAL 105 - HB2 PRO 86 10.86 +/- 2.10 0.733% * 0.2936% (0.08 0.02 0.02) = 0.003% QG1 VAL 80 - HB2 PRO 86 10.55 +/- 2.46 1.623% * 0.1194% (0.03 0.02 0.02) = 0.002% HG LEU 74 - HB2 PRO 86 12.31 +/- 2.53 0.407% * 0.3667% (0.10 0.02 0.02) = 0.002% QG2 VAL 99 - HB2 PRO 86 14.34 +/- 2.09 0.070% * 0.5820% (0.16 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 PRO 86 19.43 +/- 4.13 0.027% * 0.4380% (0.12 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 PRO 86 18.53 +/- 3.72 0.027% * 0.3415% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 PRO 86 16.02 +/- 2.68 0.064% * 0.0931% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 86 18.42 +/- 3.27 0.012% * 0.3902% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 19.38 +/- 4.23 0.030% * 0.0931% (0.03 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 PRO 86 19.73 +/- 3.36 0.013% * 0.1343% (0.04 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 22.29 +/- 3.40 0.006% * 0.1194% (0.03 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2103 (7.42, 2.35, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2104 (4.29, 2.24, 32.00 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 0.882, residual support = 0.826: HA THR 106 - HG3 MET 118 9.92 +/- 4.47 24.931% * 81.8105% (0.31 0.94 0.88) = 93.590% kept HA PRO 104 - HG3 MET 118 10.92 +/- 3.36 12.727% * 6.9401% (0.31 0.08 0.02) = 4.053% kept HA PRO 112 - HG3 MET 118 9.63 +/- 4.48 35.515% * 0.6205% (0.11 0.02 0.02) = 1.011% kept HA ASN 89 - HG3 MET 118 12.53 +/- 2.21 5.387% * 1.7368% (0.31 0.02 0.02) = 0.429% HA SER 85 - HG3 MET 118 12.30 +/- 2.29 9.207% * 0.7545% (0.14 0.02 0.02) = 0.319% HA LEU 90 - HG3 MET 118 14.16 +/- 3.24 2.461% * 1.9402% (0.35 0.02 0.02) = 0.219% HA ALA 91 - HG3 MET 118 15.98 +/- 4.49 3.969% * 0.8265% (0.15 0.02 0.02) = 0.151% HA ILE 29 - HG3 MET 118 21.46 +/- 4.05 1.487% * 1.1382% (0.21 0.02 0.02) = 0.078% HA ARG+ 84 - HG3 MET 118 15.05 +/- 2.97 2.879% * 0.5590% (0.10 0.02 0.02) = 0.074% HA VAL 73 - HG3 MET 118 19.12 +/- 3.33 0.790% * 1.5442% (0.28 0.02 0.02) = 0.056% HA VAL 65 - HG3 MET 118 28.79 +/- 4.61 0.266% * 0.6205% (0.11 0.02 0.02) = 0.008% HA PRO 52 - HG3 MET 118 29.87 +/- 7.11 0.210% * 0.7545% (0.14 0.02 0.02) = 0.007% HD3 PRO 59 - HG3 MET 118 26.56 +/- 7.25 0.171% * 0.7545% (0.14 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 10 structures by 2.26 A, kept. Peak 2105 (4.27, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2107 (3.15, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 3.72, residual support = 32.2: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 99.964% * 99.4698% (0.37 10.0 10.00 3.72 32.20) = 100.000% kept HA1 GLY 58 - HB2 HIS+ 98 15.09 +/- 5.30 0.030% * 0.0289% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 19.18 +/- 5.31 0.002% * 0.1218% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 14.98 +/- 4.54 0.002% * 0.0703% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 HIS+ 98 17.33 +/- 4.91 0.001% * 0.1239% (0.46 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 14.53 +/- 2.99 0.001% * 0.0383% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - HB2 HIS+ 98 17.50 +/- 3.47 0.000% * 0.0345% (0.13 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 22.66 +/- 4.93 0.000% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 HIS+ 98 21.38 +/- 5.35 0.000% * 0.0277% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 24.37 +/- 2.57 0.000% * 0.0424% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2108 (2.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 3.72, residual support = 32.2: O HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 99.811% * 99.4368% (0.25 10.0 3.72 32.20) = 100.000% kept HG3 MET 97 - HB3 HIS+ 98 5.69 +/- 0.75 0.127% * 0.1937% (0.48 1.0 0.02 12.21) = 0.000% HA1 GLY 58 - HB3 HIS+ 98 14.89 +/- 5.35 0.054% * 0.1597% (0.39 1.0 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 HIS+ 98 14.08 +/- 5.32 0.008% * 0.2098% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2113 (1.91, 1.62, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2114 (1.62, 2.23, 31.94 ppm): 10 chemical-shift based assignments, quality = 0.269, support = 0.583, residual support = 0.314: HG2 LYS+ 110 - HG3 MET 118 9.62 +/- 5.57 40.301% * 80.2266% (0.27 0.61 0.32) = 95.662% kept HG3 LYS+ 110 - HG3 MET 118 9.91 +/- 5.72 30.443% * 2.5369% (0.26 0.02 0.32) = 2.285% kept HB ILE 100 - HG3 MET 118 16.64 +/- 3.89 7.565% * 2.5369% (0.26 0.02 0.02) = 0.568% kept HB3 LEU 17 - HG3 MET 118 13.90 +/- 3.32 8.962% * 2.0863% (0.22 0.02 0.02) = 0.553% kept HG12 ILE 101 - HG3 MET 118 15.59 +/- 4.16 5.565% * 2.5369% (0.26 0.02 0.02) = 0.418% HG3 LYS+ 78 - HG3 MET 118 21.58 +/- 3.94 3.023% * 3.0304% (0.31 0.02 0.02) = 0.271% HG LEU 23 - HG3 MET 118 21.58 +/- 7.02 2.398% * 2.3211% (0.24 0.02 0.02) = 0.165% HD3 LYS+ 32 - HG3 MET 118 22.66 +/- 3.67 0.750% * 1.7195% (0.18 0.02 0.02) = 0.038% HB2 LEU 67 - HG3 MET 118 26.48 +/- 3.40 0.431% * 2.5369% (0.26 0.02 0.02) = 0.032% HB3 LYS+ 32 - HG3 MET 118 21.93 +/- 3.69 0.562% * 0.4686% (0.05 0.02 0.02) = 0.008% Distance limit 4.78 A violated in 11 structures by 3.35 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2115 (1.62, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2116 (1.46, 2.02, 31.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2117 (0.94, 1.97, 31.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2119 (7.34, 1.87, 31.57 ppm): 7 chemical-shift based assignments, quality = 0.181, support = 3.6, residual support = 36.6: O HN ARG+ 84 - HB3 ARG+ 84 2.87 +/- 0.51 99.151% * 98.9742% (0.18 10.0 3.60 36.59) = 99.999% kept HE22 GLN 102 - HB3 ARG+ 84 11.80 +/- 3.62 0.804% * 0.0587% (0.11 1.0 0.02 0.02) = 0.000% QE PHE 34 - HB3 ARG+ 84 14.63 +/- 3.06 0.018% * 0.2434% (0.45 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB3 ARG+ 84 16.17 +/- 3.51 0.012% * 0.2434% (0.45 1.0 0.02 0.02) = 0.000% QD PHE 34 - HB3 ARG+ 84 15.65 +/- 3.33 0.011% * 0.1284% (0.23 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 ARG+ 84 23.93 +/- 5.41 0.003% * 0.2434% (0.45 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB3 ARG+ 84 22.38 +/- 4.03 0.001% * 0.1084% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2120 (7.33, 1.77, 31.52 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.39, residual support = 36.6: O HN ARG+ 84 - HB2 ARG+ 84 3.20 +/- 0.46 93.198% * 98.7930% (0.17 10.0 4.39 36.59) = 99.993% kept HZ PHE 34 - HB3 GLU- 18 9.06 +/- 2.85 4.466% * 0.0944% (0.16 1.0 0.02 0.02) = 0.005% QE PHE 34 - HB3 GLU- 18 8.03 +/- 2.26 1.613% * 0.0944% (0.16 1.0 0.02 0.02) = 0.002% QD PHE 34 - HB3 GLU- 18 9.20 +/- 2.13 0.476% * 0.0650% (0.11 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 GLU- 18 11.21 +/- 2.73 0.121% * 0.0535% (0.09 1.0 0.02 0.02) = 0.000% QE PHE 34 - HB2 ARG+ 84 14.46 +/- 3.09 0.036% * 0.1741% (0.30 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 ARG+ 84 23.93 +/- 5.45 0.023% * 0.1741% (0.30 1.0 0.02 0.02) = 0.000% QD PHE 34 - HB2 ARG+ 84 15.47 +/- 3.42 0.030% * 0.1199% (0.20 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB2 ARG+ 84 15.98 +/- 3.52 0.020% * 0.1741% (0.30 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLU- 18 16.94 +/- 2.48 0.009% * 0.0574% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB2 ARG+ 84 22.38 +/- 3.99 0.003% * 0.1058% (0.18 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLU- 18 20.24 +/- 3.26 0.003% * 0.0944% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2121 (4.79, 1.76, 31.40 ppm): 10 chemical-shift based assignments, quality = 0.0847, support = 5.47, residual support = 44.4: HA ASN 89 - HB3 GLU- 18 4.67 +/- 1.89 67.991% * 61.5315% (0.08 5.91 49.17) = 89.606% kept HA LYS+ 113 - HB2 ARG+ 84 10.33 +/- 4.54 13.450% * 35.3124% (0.15 1.77 3.03) = 10.173% kept HA LYS+ 113 - HB3 GLU- 18 10.98 +/- 4.15 9.810% * 0.7986% (0.30 0.02 0.11) = 0.168% HA ASP- 115 - HB2 ARG+ 84 10.74 +/- 3.69 4.030% * 0.2551% (0.10 0.02 0.02) = 0.022% HA PRO 116 - HB2 ARG+ 84 10.04 +/- 2.88 2.800% * 0.3215% (0.12 0.02 0.02) = 0.019% HA PRO 116 - HB3 GLU- 18 13.20 +/- 2.55 0.454% * 0.6451% (0.24 0.02 0.02) = 0.006% HA ASP- 115 - HB3 GLU- 18 14.24 +/- 3.35 0.245% * 0.5120% (0.19 0.02 0.02) = 0.003% HA ASN 89 - HB2 ARG+ 84 9.77 +/- 1.17 0.804% * 0.1038% (0.04 0.02 1.06) = 0.002% HA GLU- 107 - HB2 ARG+ 84 16.73 +/- 3.55 0.354% * 0.1729% (0.06 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 18 15.97 +/- 2.70 0.062% * 0.3470% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.24 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 26 chemical-shift based assignments, quality = 0.126, support = 2.81, residual support = 37.1: O HA ARG+ 84 - HB2 ARG+ 84 2.69 +/- 0.25 68.216% * 43.8672% (0.11 10.0 2.42 36.59) = 85.378% kept HA ASN 89 - HB3 GLU- 18 4.67 +/- 1.89 13.459% * 30.7793% (0.25 1.0 5.91 49.17) = 11.819% kept HA LEU 90 - HB3 GLU- 18 6.11 +/- 2.22 7.098% * 7.2407% (0.28 1.0 1.23 0.30) = 1.466% kept HA VAL 73 - HB3 GLU- 18 7.20 +/- 2.31 3.307% * 7.3554% (0.21 1.0 1.69 0.63) = 0.694% kept HA SER 85 - HB2 ARG+ 84 4.88 +/- 0.41 2.345% * 9.4460% (0.13 1.0 3.50 13.88) = 0.632% kept HA SER 85 - HB3 GLU- 18 8.21 +/- 2.62 2.104% * 0.0774% (0.19 1.0 0.02 0.02) = 0.005% HA ALA 91 - HB3 GLU- 18 7.04 +/- 2.38 1.276% * 0.0822% (0.20 1.0 0.02 0.12) = 0.003% HA PRO 104 - HB3 GLU- 18 9.05 +/- 2.32 0.489% * 0.0726% (0.17 1.0 0.02 0.72) = 0.001% HA GLU- 75 - HB3 GLU- 18 10.16 +/- 3.17 1.009% * 0.0298% (0.07 1.0 0.02 0.28) = 0.001% HA ARG+ 84 - HB3 GLU- 18 10.49 +/- 3.13 0.177% * 0.0629% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB2 ARG+ 84 11.70 +/- 3.56 0.143% * 0.0573% (0.14 1.0 0.02 0.02) = 0.000% HA THR 106 - HB2 ARG+ 84 13.83 +/- 3.24 0.062% * 0.0832% (0.20 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 ARG+ 84 10.76 +/- 2.19 0.059% * 0.0817% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 ARG+ 84 9.77 +/- 1.17 0.042% * 0.0726% (0.18 1.0 0.02 1.06) = 0.000% HA GLU- 75 - HB2 ARG+ 84 10.81 +/- 2.66 0.137% * 0.0208% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 104 - HB2 ARG+ 84 11.37 +/- 2.48 0.034% * 0.0506% (0.12 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 18 13.03 +/- 1.94 0.010% * 0.1194% (0.29 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 ARG+ 84 12.23 +/- 2.36 0.014% * 0.0607% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB3 GLU- 18 12.27 +/- 1.47 0.013% * 0.0369% (0.09 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB2 ARG+ 84 17.94 +/- 3.79 0.003% * 0.0257% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 18 19.97 +/- 3.55 0.001% * 0.0774% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 18 19.90 +/- 3.10 0.001% * 0.0677% (0.16 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 ARG+ 84 24.04 +/- 5.77 0.001% * 0.0539% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 18 24.15 +/- 3.15 0.000% * 0.0774% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB2 ARG+ 84 24.12 +/- 4.36 0.000% * 0.0472% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 ARG+ 84 28.23 +/- 4.90 0.000% * 0.0539% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2125 (4.27, 2.01, 31.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.247, support = 2.08, residual support = 36.6: O T HD3 ARG+ 84 - HB2 ARG+ 84 2.93 +/- 0.64 99.282% * 97.7260% (0.25 10.0 10.00 2.08 36.59) = 99.998% kept T HD3 ARG+ 84 - HB3 GLU- 18 11.59 +/- 2.77 0.550% * 0.3974% (0.10 1.0 10.00 0.02 0.02) = 0.002% HB3 PHE 34 - HB3 GLU- 18 11.86 +/- 2.32 0.046% * 0.0547% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 ARG+ 84 19.47 +/- 5.54 0.016% * 0.1139% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 ARG+ 84 18.57 +/- 4.13 0.012% * 0.1346% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 53 - HB2 ARG+ 84 28.05 +/- 5.81 0.002% * 0.9203% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB3 GLU- 18 12.25 +/- 3.40 0.057% * 0.0217% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 GLU- 18 13.48 +/- 2.52 0.023% * 0.0463% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 GLU- 18 20.33 +/- 3.61 0.004% * 0.1263% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 53 - HB3 GLU- 18 23.99 +/- 4.21 0.001% * 0.3743% (0.09 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ARG+ 84 17.39 +/- 3.11 0.005% * 0.0534% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 24.40 +/- 5.12 0.001% * 0.0311% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (2.20, 1.77, 31.42 ppm): 30 chemical-shift based assignments, quality = 0.163, support = 3.47, residual support = 50.3: O HG3 GLU- 18 - HB3 GLU- 18 2.76 +/- 0.29 91.228% * 97.1305% (0.16 10.0 3.47 50.35) = 99.993% kept HG2 GLN 102 - HB3 GLU- 18 7.99 +/- 3.12 6.139% * 0.0395% (0.07 1.0 0.02 0.87) = 0.003% HB3 GLU- 75 - HB3 GLU- 18 10.30 +/- 2.84 0.264% * 0.6411% (0.06 1.0 0.37 0.28) = 0.002% HB2 LYS+ 113 - HB2 ARG+ 84 11.35 +/- 4.08 0.602% * 0.1021% (0.17 1.0 0.02 3.03) = 0.001% HB2 LYS+ 113 - HB3 GLU- 18 11.04 +/- 4.17 0.245% * 0.1978% (0.33 1.0 0.02 0.11) = 0.001% HB3 PRO 104 - HB3 GLU- 18 8.62 +/- 2.04 0.470% * 0.0749% (0.13 1.0 0.02 0.72) = 0.000% HG3 MET 126 - HB3 GLU- 18 14.22 +/- 7.52 0.173% * 0.1525% (0.26 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 14.78 +/- 7.26 0.073% * 0.1790% (0.30 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 ARG+ 84 11.12 +/- 3.01 0.274% * 0.0204% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HB2 ARG+ 84 11.21 +/- 2.52 0.124% * 0.0387% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 ARG+ 84 8.26 +/- 0.88 0.187% * 0.0229% (0.04 1.0 0.02 4.60) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 12.51 +/- 3.42 0.063% * 0.0444% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 ARG+ 84 12.14 +/- 2.24 0.030% * 0.0502% (0.08 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 ARG+ 84 17.48 +/- 6.55 0.013% * 0.0787% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 ARG+ 84 17.07 +/- 4.33 0.014% * 0.0708% (0.12 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB2 ARG+ 84 14.03 +/- 3.39 0.023% * 0.0351% (0.06 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB2 ARG+ 84 18.05 +/- 6.39 0.009% * 0.0924% (0.15 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 18 15.46 +/- 2.80 0.010% * 0.0681% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 17.26 +/- 3.38 0.005% * 0.1371% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 ARG+ 84 12.04 +/- 2.66 0.035% * 0.0177% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 ARG+ 84 17.46 +/- 3.68 0.010% * 0.0542% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 18 16.90 +/- 2.93 0.003% * 0.1050% (0.18 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 20.33 +/- 3.61 0.002% * 0.0662% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 20.07 +/- 3.22 0.001% * 0.1130% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 18 26.03 +/- 5.12 0.000% * 0.1978% (0.33 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 ARG+ 84 24.65 +/- 5.39 0.001% * 0.0583% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 ARG+ 84 29.82 +/- 6.17 0.000% * 0.1021% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 24.40 +/- 5.12 0.000% * 0.0342% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 25.39 +/- 3.31 0.000% * 0.0498% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ARG+ 84 29.28 +/- 5.26 0.000% * 0.0257% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): 26 chemical-shift based assignments, quality = 0.167, support = 1.35, residual support = 2.55: T HG3 PRO 86 - HB2 ARG+ 84 7.44 +/- 1.32 21.857% * 76.5594% (0.17 10.00 1.43 2.77) = 92.037% kept T HB3 PRO 31 - HB3 GLU- 18 9.10 +/- 2.47 8.944% * 12.3090% (0.09 10.00 0.44 0.02) = 6.055% kept HB3 GLU- 75 - HB3 GLU- 18 10.30 +/- 2.84 7.542% * 2.6358% (0.23 1.00 0.37 0.28) = 1.093% kept T HB3 LYS+ 110 - HB2 ARG+ 84 13.92 +/- 4.46 5.485% * 0.8884% (0.14 10.00 0.02 0.02) = 0.268% HG3 PRO 86 - HB3 GLU- 18 9.23 +/- 2.30 11.298% * 0.1951% (0.32 1.00 0.02 0.02) = 0.121% T HB2 PRO 112 - HB3 GLU- 18 12.61 +/- 3.72 4.717% * 0.4001% (0.06 10.00 0.02 0.02) = 0.104% T HB3 PRO 31 - HB2 ARG+ 84 16.14 +/- 3.98 5.074% * 0.3085% (0.05 10.00 0.02 0.02) = 0.086% T HB3 LYS+ 110 - HB3 GLU- 18 13.82 +/- 2.75 0.928% * 1.6187% (0.26 10.00 0.02 0.02) = 0.083% T HB2 PRO 112 - HB2 ARG+ 84 11.22 +/- 4.03 5.379% * 0.2196% (0.04 10.00 0.02 0.62) = 0.065% T HB3 PRO 112 - HB3 GLU- 18 13.49 +/- 3.57 1.742% * 0.3119% (0.05 10.00 0.02 0.02) = 0.030% T HB3 PRO 112 - HB2 ARG+ 84 11.97 +/- 4.04 2.118% * 0.1712% (0.03 10.00 0.02 0.62) = 0.020% HG2 PRO 116 - HB2 ARG+ 84 8.59 +/- 2.93 18.463% * 0.0150% (0.02 1.00 0.02 0.02) = 0.015% HB3 GLU- 75 - HB2 ARG+ 84 12.04 +/- 2.66 2.073% * 0.0772% (0.12 1.00 0.02 0.02) = 0.009% HG2 PRO 116 - HB3 GLU- 18 12.05 +/- 3.07 3.092% * 0.0274% (0.04 1.00 0.02 0.02) = 0.005% HB3 GLU- 107 - HB2 ARG+ 84 17.47 +/- 3.73 0.674% * 0.0718% (0.12 1.00 0.02 0.02) = 0.003% T HB VAL 62 - HB3 GLU- 18 22.47 +/- 3.60 0.023% * 1.9509% (0.32 10.00 0.02 0.02) = 0.002% HB2 GLU- 45 - HB3 GLU- 18 18.46 +/- 3.19 0.101% * 0.1981% (0.32 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HB3 GLU- 18 16.97 +/- 2.32 0.126% * 0.1308% (0.21 1.00 0.02 0.02) = 0.001% T HG3 ARG+ 53 - HB2 ARG+ 84 28.19 +/- 5.95 0.032% * 0.4164% (0.07 10.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HB3 GLU- 18 17.00 +/- 2.87 0.160% * 0.0562% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 GLU- 18 18.85 +/- 3.04 0.070% * 0.0984% (0.16 1.00 0.02 0.02) = 0.000% T HB VAL 62 - HB2 ARG+ 84 26.42 +/- 3.48 0.006% * 1.0707% (0.17 10.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HB2 ARG+ 84 23.65 +/- 4.26 0.017% * 0.1088% (0.18 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 18 24.26 +/- 4.30 0.022% * 0.0759% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 ARG+ 84 22.65 +/- 4.39 0.043% * 0.0308% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 ARG+ 84 23.95 +/- 4.17 0.014% * 0.0540% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 11 structures by 1.21 A, kept. Not enough quality. Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 13 chemical-shift based assignments, quality = 0.25, support = 2.71, residual support = 50.3: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 98.218% * 98.9604% (0.25 10.0 2.71 50.35) = 100.000% kept HB VAL 94 - HB2 GLU- 18 7.52 +/- 3.39 1.751% * 0.0227% (0.06 1.0 0.02 8.06) = 0.000% HB3 LYS+ 113 - HB2 GLU- 18 11.74 +/- 3.79 0.015% * 0.1037% (0.26 1.0 0.02 0.11) = 0.000% HG2 PRO 31 - HB2 GLU- 18 9.69 +/- 2.20 0.011% * 0.1292% (0.33 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 GLU- 18 12.91 +/- 2.67 0.003% * 0.1295% (0.33 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 GLU- 18 12.30 +/- 2.52 0.002% * 0.0323% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 GLU- 18 15.83 +/- 2.88 0.000% * 0.1037% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 18 16.17 +/- 3.10 0.000% * 0.0940% (0.24 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 GLU- 18 16.41 +/- 2.54 0.000% * 0.0785% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 GLU- 18 18.20 +/- 2.98 0.000% * 0.0990% (0.25 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 17.03 +/- 2.57 0.000% * 0.0256% (0.06 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 18 24.00 +/- 3.68 0.000% * 0.0990% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 23.30 +/- 3.18 0.000% * 0.1225% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 4.17, residual support = 28.9: O QG2 THR 61 - HB THR 61 2.16 +/- 0.01 99.986% * 99.3209% (0.22 10.0 4.17 28.91) = 100.000% kept QG2 THR 96 - HB THR 61 16.16 +/- 4.38 0.006% * 0.1535% (0.34 1.0 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 16.10 +/- 4.16 0.004% * 0.1055% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 16.11 +/- 3.72 0.002% * 0.1055% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB THR 61 18.94 +/- 5.07 0.001% * 0.1534% (0.34 1.0 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 22.86 +/- 5.71 0.001% * 0.0383% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB THR 61 28.10 +/- 6.65 0.000% * 0.1229% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.216, support = 3.73, residual support = 28.1: QG2 VAL 62 - HB THR 61 5.46 +/- 0.43 66.168% * 67.1301% (0.21 4.13 31.74) = 85.381% kept HG3 LYS+ 63 - HB THR 61 6.81 +/- 1.26 24.319% * 31.1353% (0.28 1.42 6.78) = 14.554% kept QG2 ILE 29 - HB THR 61 10.11 +/- 2.82 5.885% * 0.3713% (0.23 0.02 0.02) = 0.042% HG12 ILE 68 - HB THR 61 14.18 +/- 3.16 1.465% * 0.3713% (0.23 0.02 0.02) = 0.010% HG12 ILE 29 - HB THR 61 12.24 +/- 2.94 1.731% * 0.3020% (0.19 0.02 0.02) = 0.010% HG LEU 74 - HB THR 61 18.94 +/- 5.07 0.248% * 0.4190% (0.26 0.02 0.02) = 0.002% QG1 VAL 105 - HB THR 61 21.52 +/- 4.47 0.131% * 0.1431% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HB THR 61 19.66 +/- 3.62 0.054% * 0.1278% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 24 chemical-shift based assignments, quality = 0.221, support = 2.74, residual support = 28.2: QD2 LEU 17 - HB3 GLU- 18 5.36 +/- 1.22 12.056% * 37.2924% (0.25 3.57 58.54) = 33.978% kept QG1 VAL 94 - HB3 GLU- 18 6.10 +/- 2.74 24.309% * 14.5108% (0.30 1.12 8.06) = 26.658% kept HG LEU 74 - HB3 GLU- 18 6.72 +/- 3.14 16.091% * 20.4774% (0.12 4.09 24.37) = 24.901% kept QD2 LEU 90 - HB3 GLU- 18 6.71 +/- 1.75 8.922% * 15.5803% (0.21 1.76 0.30) = 10.505% kept HG2 LYS+ 113 - HB2 ARG+ 84 11.74 +/- 4.68 5.558% * 6.2063% (0.17 0.85 3.03) = 2.607% kept QB ALA 93 - HB3 GLU- 18 6.39 +/- 2.70 21.060% * 0.4590% (0.07 0.15 0.02) = 0.730% kept QD2 LEU 17 - HB2 ARG+ 84 9.09 +/- 3.08 2.132% * 3.4741% (0.13 0.61 0.17) = 0.560% kept HB ILE 101 - HB3 GLU- 18 9.92 +/- 3.33 6.871% * 0.0681% (0.08 0.02 0.73) = 0.035% HG3 LYS+ 113 - HB2 ARG+ 84 11.81 +/- 4.37 0.672% * 0.1288% (0.15 0.02 3.03) = 0.007% HG3 LYS+ 113 - HB3 GLU- 18 11.83 +/- 3.93 0.199% * 0.2369% (0.28 0.02 0.11) = 0.004% HG2 LYS+ 113 - HB3 GLU- 18 11.92 +/- 3.90 0.165% * 0.2676% (0.31 0.02 0.11) = 0.003% QD2 LEU 90 - HB2 ARG+ 84 10.05 +/- 1.86 0.304% * 0.0961% (0.11 0.02 0.02) = 0.002% QD1 ILE 29 - HB3 GLU- 18 12.40 +/- 1.63 0.093% * 0.2583% (0.30 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB2 ARG+ 84 12.50 +/- 3.11 0.299% * 0.0781% (0.09 0.02 0.02) = 0.002% HG3 LYS+ 117 - HB2 ARG+ 84 12.31 +/- 3.05 0.360% * 0.0557% (0.07 0.02 0.02) = 0.002% QG1 VAL 94 - HB2 ARG+ 84 11.48 +/- 2.59 0.137% * 0.1405% (0.16 0.02 0.02) = 0.001% HG LEU 74 - HB2 ARG+ 84 10.74 +/- 2.57 0.311% * 0.0545% (0.06 0.02 4.69) = 0.001% QD1 ILE 29 - HB2 ARG+ 84 16.74 +/- 3.60 0.069% * 0.1405% (0.16 0.02 0.02) = 0.001% QD2 LEU 67 - HB3 GLU- 18 12.07 +/- 2.41 0.082% * 0.1025% (0.12 0.02 0.02) = 0.001% QB ALA 93 - HB2 ARG+ 84 11.98 +/- 2.82 0.149% * 0.0331% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 18 16.22 +/- 3.15 0.040% * 0.1025% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 GLU- 18 16.22 +/- 3.33 0.021% * 0.1437% (0.17 0.02 0.02) = 0.000% HB ILE 101 - HB2 ARG+ 84 12.80 +/- 3.27 0.071% * 0.0370% (0.04 0.02 0.02) = 0.000% QD2 LEU 67 - HB2 ARG+ 84 16.10 +/- 3.54 0.031% * 0.0557% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 4.26, residual support = 25.8: O HN VAL 40 - HB VAL 40 2.79 +/- 0.43 99.993% * 99.7510% (0.36 10.0 4.26 25.78) = 100.000% kept HN ILE 101 - HB VAL 40 19.06 +/- 3.74 0.006% * 0.1210% (0.44 1.0 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 40 20.42 +/- 3.27 0.001% * 0.1279% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2140 (7.33, 2.15, 31.04 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 4.79, residual support = 47.4: O HN VAL 47 - HB VAL 47 2.71 +/- 0.49 99.374% * 99.4599% (0.25 10.0 4.79 47.38) = 99.999% kept QE PHE 34 - HB VAL 47 10.77 +/- 2.71 0.237% * 0.1126% (0.28 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB VAL 47 11.84 +/- 3.18 0.158% * 0.1126% (0.28 1.0 0.02 0.02) = 0.000% QD PHE 34 - HB VAL 47 11.71 +/- 2.66 0.137% * 0.1068% (0.26 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB VAL 47 10.55 +/- 2.33 0.092% * 0.1126% (0.28 1.0 0.02 4.84) = 0.000% HN ARG+ 84 - HB VAL 47 21.14 +/- 4.19 0.002% * 0.0953% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2142 (4.69, 1.89, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.031, support = 5.83, residual support = 25.4: HA ASN 89 - HB3 GLN 102 5.39 +/- 1.88 72.573% * 91.1207% (0.03 5.87 25.56) = 99.465% kept HA TYR 83 - HB3 GLN 102 10.49 +/- 3.35 11.957% * 1.9584% (0.04 0.09 0.02) = 0.352% HA THR 61 - HB3 GLU- 56 10.79 +/- 2.42 5.319% * 1.6330% (0.16 0.02 0.02) = 0.131% HA2 GLY 30 - HB3 GLN 102 10.44 +/- 2.25 8.106% * 0.2439% (0.02 0.02 0.02) = 0.030% HA ASN 119 - HB3 GLN 102 14.42 +/- 3.32 1.260% * 0.7867% (0.08 0.02 0.02) = 0.015% HA2 GLY 30 - HB3 GLU- 56 16.32 +/- 4.19 0.446% * 0.4705% (0.05 0.02 0.02) = 0.003% HA THR 61 - HB3 GLN 102 19.80 +/- 5.07 0.229% * 0.8466% (0.08 0.02 0.02) = 0.003% HA ASN 119 - HB3 GLU- 56 29.99 +/- 8.18 0.049% * 1.5175% (0.15 0.02 0.02) = 0.001% HA ASN 89 - HB3 GLU- 56 23.68 +/- 4.78 0.040% * 0.5992% (0.06 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLU- 56 25.42 +/- 4.70 0.019% * 0.8236% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.74 A, kept. Peak 2143 (4.26, 2.48, 31.16 ppm): 17 chemical-shift based assignments, quality = 0.552, support = 0.0198, residual support = 0.0198: HA VAL 65 - HB VAL 40 11.94 +/- 3.87 36.171% * 7.2406% (0.57 0.02 0.02) = 43.712% kept HA GLU- 75 - HB VAL 40 17.68 +/- 4.80 10.751% * 9.3906% (0.74 0.02 0.02) = 16.850% kept HA VAL 73 - HB VAL 40 15.07 +/- 3.21 8.924% * 5.3754% (0.42 0.02 0.02) = 8.007% kept HA PRO 59 - HB VAL 40 16.92 +/- 4.34 6.770% * 5.7465% (0.45 0.02 0.02) = 6.493% kept HD3 PRO 59 - HB VAL 40 16.47 +/- 3.99 5.526% * 6.5081% (0.51 0.02 0.02) = 6.002% kept HA ALA 91 - HB VAL 40 19.84 +/- 4.56 2.891% * 6.1291% (0.48 0.02 0.02) = 2.957% kept HA SER 49 - HB VAL 40 14.87 +/- 2.24 11.550% * 1.4619% (0.11 0.02 0.02) = 2.818% kept HA ASN 89 - HB VAL 40 19.18 +/- 3.32 1.980% * 8.5090% (0.67 0.02 0.02) = 2.812% kept HA PRO 52 - HB VAL 40 19.76 +/- 1.73 1.928% * 6.5081% (0.51 0.02 0.02) = 2.094% kept HA GLU- 56 - HB VAL 40 21.61 +/- 4.03 1.330% * 9.1435% (0.72 0.02 0.02) = 2.030% kept HA GLU- 18 - HB VAL 40 16.59 +/- 3.05 7.219% * 1.2822% (0.10 0.02 0.02) = 1.545% kept HA ARG+ 84 - HB VAL 40 21.15 +/- 4.23 1.186% * 7.5866% (0.60 0.02 0.02) = 1.502% kept HA SER 85 - HB VAL 40 20.87 +/- 3.76 1.116% * 6.5081% (0.51 0.02 0.02) = 1.213% kept HA2 GLY 114 - HB VAL 40 24.24 +/- 5.10 0.829% * 8.4970% (0.67 0.02 0.02) = 1.175% kept HA GLU- 54 - HB VAL 40 22.91 +/- 2.96 1.018% * 1.8750% (0.15 0.02 0.02) = 0.318% HA LYS+ 108 - HB VAL 40 28.10 +/- 4.93 0.277% * 6.1291% (0.48 0.02 0.02) = 0.284% HA THR 106 - HB VAL 40 25.20 +/- 4.55 0.534% * 2.1093% (0.17 0.02 0.02) = 0.188% Distance limit 5.50 A violated in 16 structures by 3.44 A, eliminated. Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 13 chemical-shift based assignments, quality = 0.12, support = 3.47, residual support = 50.3: O HG3 GLU- 18 - HB3 GLU- 18 2.76 +/- 0.29 98.945% * 99.1101% (0.12 10.0 3.47 50.35) = 99.999% kept HG3 MET 126 - HB3 GLU- 18 14.22 +/- 7.52 0.399% * 0.1071% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 18 11.04 +/- 4.17 0.358% * 0.0695% (0.08 1.0 0.02 0.11) = 0.000% HG3 GLU- 75 - HB3 GLU- 18 11.09 +/- 2.84 0.145% * 0.0481% (0.06 1.0 0.02 0.28) = 0.000% HG2 MET 126 - HB3 GLU- 18 14.78 +/- 7.26 0.128% * 0.0481% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 18 15.46 +/- 2.80 0.011% * 0.0860% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 17.26 +/- 3.38 0.006% * 0.1071% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 18 16.90 +/- 2.93 0.004% * 0.1016% (0.12 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 20.07 +/- 3.22 0.001% * 0.1036% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 20.33 +/- 3.61 0.002% * 0.0378% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 18 26.03 +/- 5.12 0.000% * 0.0860% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 25.39 +/- 3.31 0.000% * 0.0737% (0.09 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 23.02 +/- 4.53 0.001% * 0.0212% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.54) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 5 chemical-shift based assignments, quality = 0.0298, support = 0.0646, residual support = 0.638: HB3 GLU- 18 - HB3 GLN 102 7.60 +/- 2.83 59.641% * 36.2817% (0.02 0.08 0.87) = 72.599% kept HB2 ARG+ 84 - HB3 GLN 102 10.55 +/- 2.80 25.216% * 21.2786% (0.05 0.02 0.02) = 18.002% kept HB VAL 94 - HB3 GLN 102 11.72 +/- 3.30 9.788% * 22.8976% (0.06 0.02 0.02) = 7.519% kept HB3 GLU- 50 - HB3 GLN 102 19.53 +/- 5.03 4.826% * 10.6373% (0.03 0.02 0.02) = 1.722% kept HB3 ARG+ 53 - HB3 GLN 102 22.02 +/- 6.09 0.529% * 8.9048% (0.02 0.02 0.02) = 0.158% Distance limit 4.60 A violated in 14 structures by 1.70 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 8 chemical-shift based assignments, quality = 0.0459, support = 4.05, residual support = 24.2: HG LEU 74 - HB3 GLU- 18 6.72 +/- 3.14 67.232% * 89.6947% (0.05 4.09 24.37) = 99.130% kept HG3 LYS+ 72 - HB3 GLU- 18 11.00 +/- 2.78 11.013% * 1.7386% (0.18 0.02 0.02) = 0.315% HB2 LYS+ 72 - HB3 GLU- 18 10.47 +/- 2.74 10.517% * 1.4330% (0.15 0.02 0.02) = 0.248% QG2 VAL 80 - HB3 GLU- 18 12.15 +/- 2.85 5.450% * 2.0267% (0.21 0.02 0.02) = 0.182% HD3 LYS+ 108 - HB3 GLU- 18 18.53 +/- 3.61 3.333% * 1.1347% (0.12 0.02 0.02) = 0.062% HG LEU 43 - HB3 GLU- 18 15.02 +/- 2.34 1.271% * 2.3943% (0.25 0.02 0.02) = 0.050% HB3 LEU 23 - HB3 GLU- 18 16.62 +/- 1.80 0.473% * 1.1347% (0.12 0.02 0.02) = 0.009% QG2 THR 24 - HB3 GLU- 18 16.56 +/- 2.71 0.713% * 0.4433% (0.05 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 8 structures by 1.84 A, kept. Peak 2149 (1.15, 1.72, 31.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2150 (0.90, 2.48, 31.14 ppm): 14 chemical-shift based assignments, quality = 0.275, support = 2.33, residual support = 25.8: O QG1 VAL 40 - HB VAL 40 2.11 +/- 0.02 92.604% * 97.7189% (0.28 10.0 2.33 25.78) = 99.980% kept QD1 LEU 67 - HB VAL 40 8.32 +/- 3.37 6.977% * 0.2581% (0.73 1.0 0.02 0.02) = 0.020% QG2 VAL 99 - HB VAL 40 14.69 +/- 4.55 0.324% * 0.1070% (0.30 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 40 9.45 +/- 1.79 0.030% * 0.2513% (0.71 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 15.34 +/- 4.30 0.026% * 0.1463% (0.41 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 40 10.16 +/- 1.64 0.013% * 0.2604% (0.73 1.0 0.02 0.02) = 0.000% QG2 VAL 47 - HB VAL 40 10.51 +/- 2.12 0.013% * 0.1167% (0.33 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 40 13.27 +/- 2.63 0.009% * 0.1167% (0.33 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 40 18.92 +/- 4.71 0.002% * 0.1990% (0.56 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 40 20.24 +/- 3.94 0.001% * 0.2552% (0.72 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 40 22.87 +/- 5.36 0.001% * 0.1579% (0.44 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 40 19.50 +/- 3.64 0.000% * 0.2598% (0.73 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 40 23.88 +/- 4.91 0.000% * 0.0456% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 23.02 +/- 5.10 0.000% * 0.1070% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.96, residual support = 25.8: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.02 99.673% * 99.6359% (0.56 10.0 2.96 25.78) = 100.000% kept QD1 ILE 68 - HB VAL 40 8.07 +/- 1.61 0.080% * 0.1201% (0.68 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB VAL 40 7.49 +/- 1.98 0.182% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB VAL 40 11.71 +/- 2.65 0.012% * 0.1177% (0.66 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 9.89 +/- 1.88 0.025% * 0.0424% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 15.34 +/- 4.30 0.024% * 0.0218% (0.12 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 17.09 +/- 4.00 0.005% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 8 chemical-shift based assignments, quality = 0.418, support = 4.51, residual support = 32.9: O HN GLN 102 - HB3 GLN 102 3.15 +/- 0.53 97.769% * 99.3909% (0.42 10.0 4.51 32.86) = 99.998% kept HN PHE 21 - HB3 GLN 102 9.67 +/- 3.08 1.827% * 0.1070% (0.45 1.0 0.02 0.02) = 0.002% HN ARG+ 22 - HB3 GLN 102 11.32 +/- 3.51 0.209% * 0.0709% (0.30 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLU- 56 13.90 +/- 3.51 0.101% * 0.0679% (0.29 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLU- 56 15.19 +/- 4.04 0.065% * 0.1024% (0.43 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 14.65 +/- 2.25 0.020% * 0.0847% (0.36 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLU- 56 20.62 +/- 5.59 0.005% * 0.0952% (0.40 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLU- 56 22.82 +/- 5.52 0.003% * 0.0811% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2155 (8.77, 1.98, 30.81 ppm): 8 chemical-shift based assignments, quality = 0.0493, support = 1.43, residual support = 1.39: HN THR 95 - HB2 GLU- 18 8.40 +/- 3.34 65.803% * 62.5131% (0.05 1.45 1.41) = 97.942% kept HN SER 69 - HB2 GLU- 18 12.25 +/- 3.23 8.269% * 6.3275% (0.04 0.19 0.02) = 1.246% kept HN PHE 34 - HB2 GLU- 18 11.50 +/- 2.47 23.937% * 0.8976% (0.05 0.02 0.02) = 0.512% kept HN PHE 34 - HB3 GLU- 109 22.82 +/- 4.10 0.720% * 8.5470% (0.49 0.02 0.02) = 0.147% HN THR 95 - HB3 GLU- 109 21.30 +/- 3.18 0.423% * 8.1936% (0.47 0.02 0.02) = 0.083% HN VAL 62 - HB3 GLU- 109 28.24 +/- 5.68 0.242% * 6.6195% (0.38 0.02 0.02) = 0.038% HN SER 69 - HB3 GLU- 109 24.26 +/- 2.33 0.176% * 6.2064% (0.36 0.02 0.02) = 0.026% HN VAL 62 - HB2 GLU- 18 21.38 +/- 3.62 0.429% * 0.6952% (0.04 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 14 structures by 2.19 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 24 chemical-shift based assignments, quality = 0.601, support = 4.41, residual support = 25.0: HA ASN 89 - HB3 GLN 102 5.39 +/- 1.88 33.120% * 55.4287% (0.54 5.87 25.56) = 65.221% kept HA ALA 103 - HB3 GLN 102 5.14 +/- 0.42 23.941% * 23.5045% (0.78 1.72 18.51) = 19.992% kept HA ILE 101 - HB3 GLN 102 5.15 +/- 0.49 23.515% * 17.5497% (0.62 1.63 31.33) = 14.662% kept HA PRO 86 - HB3 GLN 102 9.38 +/- 2.47 4.050% * 0.2473% (0.71 0.02 0.02) = 0.036% HA GLU- 50 - HB3 GLU- 56 12.01 +/- 3.50 6.160% * 0.1352% (0.39 0.02 0.02) = 0.030% HA ILE 100 - HB3 GLN 102 7.56 +/- 0.83 2.217% * 0.2263% (0.65 0.02 0.02) = 0.018% HA LYS+ 32 - HB3 GLN 102 13.59 +/- 3.14 1.317% * 0.2655% (0.76 0.02 0.02) = 0.012% HA VAL 73 - HB3 GLN 102 10.51 +/- 2.84 1.548% * 0.1698% (0.49 0.02 0.02) = 0.009% HA ASN 76 - HB3 GLN 102 12.59 +/- 3.30 1.203% * 0.1796% (0.52 0.02 0.02) = 0.008% HA ILE 100 - HB3 GLU- 56 18.39 +/- 5.66 0.683% * 0.1963% (0.56 0.02 0.02) = 0.005% HA VAL 99 - HB3 GLU- 56 17.96 +/- 5.91 1.053% * 0.0964% (0.28 0.02 0.02) = 0.004% HA VAL 99 - HB3 GLN 102 9.72 +/- 1.48 0.685% * 0.1111% (0.32 0.02 0.84) = 0.003% HA SER 77 - HB3 GLN 102 14.82 +/- 3.78 0.224% * 0.0914% (0.26 0.02 0.02) = 0.001% HA CYS 123 - HB3 GLN 102 13.60 +/- 4.15 0.162% * 0.1217% (0.35 0.02 0.02) = 0.001% HA ILE 101 - HB3 GLU- 56 20.05 +/- 5.41 0.034% * 0.1865% (0.54 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLU- 56 18.86 +/- 4.86 0.025% * 0.2304% (0.66 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 102 20.09 +/- 4.72 0.021% * 0.1558% (0.45 0.02 0.02) = 0.000% HA ALA 103 - HB3 GLU- 56 23.79 +/- 6.00 0.012% * 0.2371% (0.68 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 56 27.61 +/- 7.24 0.013% * 0.1056% (0.30 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 56 23.68 +/- 4.78 0.006% * 0.1640% (0.47 0.02 0.02) = 0.000% HA VAL 73 - HB3 GLU- 56 24.17 +/- 4.43 0.003% * 0.1473% (0.42 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 56 26.21 +/- 5.36 0.003% * 0.1558% (0.45 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 56 27.33 +/- 4.73 0.002% * 0.2146% (0.62 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 56 27.45 +/- 5.65 0.002% * 0.0793% (0.23 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2159 (2.33, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2161 (2.12, 2.12, 30.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2162 (2.01, 2.11, 30.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 4 chemical-shift based assignments, quality = 0.224, support = 0.02, residual support = 0.02: T HG LEU 74 - HB3 ARG+ 22 12.39 +/- 1.94 37.338% * 45.1968% (0.16 10.00 0.02 0.02) = 59.035% kept T HG LEU 90 - HB3 ARG+ 22 16.85 +/- 4.29 19.501% * 28.9503% (0.10 10.00 0.02 0.02) = 19.749% kept HB3 LEU 67 - HB3 ARG+ 22 13.79 +/- 3.30 28.381% * 16.4940% (0.58 1.00 0.02 0.02) = 16.376% kept QB ALA 70 - HB3 ARG+ 22 14.94 +/- 2.47 14.781% * 9.3589% (0.33 1.00 0.02 0.02) = 4.839% kept Distance limit 5.50 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 13 chemical-shift based assignments, quality = 0.261, support = 4.09, residual support = 47.4: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.01 50.159% * 72.1427% (0.31 10.0 4.00 47.38) = 72.754% kept O QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 49.607% * 27.3177% (0.12 10.0 4.32 47.38) = 27.246% kept QD1 LEU 67 - HB VAL 47 9.02 +/- 2.62 0.156% * 0.0728% (0.32 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 47 9.55 +/- 2.57 0.031% * 0.0721% (0.31 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 14.64 +/- 4.67 0.032% * 0.0413% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 47 12.01 +/- 3.13 0.007% * 0.0354% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HB VAL 47 11.03 +/- 1.44 0.004% * 0.0225% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 47 14.11 +/- 2.89 0.002% * 0.0383% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 47 17.78 +/- 4.81 0.001% * 0.0713% (0.31 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 18.56 +/- 4.20 0.001% * 0.0500% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 19.06 +/- 3.20 0.000% * 0.0726% (0.32 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 47 21.35 +/- 5.14 0.000% * 0.0383% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 20.91 +/- 6.51 0.000% * 0.0248% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 7 chemical-shift based assignments, quality = 0.0772, support = 4.4, residual support = 25.9: QG2 ILE 48 - HB VAL 47 5.33 +/- 0.83 51.197% * 93.6953% (0.08 4.46 26.26) = 98.594% kept HG3 LYS+ 44 - HB VAL 47 7.27 +/- 1.96 20.960% * 1.7641% (0.09 0.08 4.27) = 0.760% kept QD1 ILE 68 - HB VAL 47 8.46 +/- 2.56 16.541% * 1.3946% (0.26 0.02 0.02) = 0.474% HG3 LYS+ 66 - HB VAL 47 10.15 +/- 2.82 3.142% * 1.4808% (0.27 0.02 0.02) = 0.096% QG2 VAL 40 - HB VAL 47 9.80 +/- 1.85 1.786% * 1.0970% (0.20 0.02 0.02) = 0.040% HG LEU 74 - HB VAL 47 14.64 +/- 4.67 5.503% * 0.2691% (0.05 0.02 0.02) = 0.030% QG2 ILE 101 - HB VAL 47 14.26 +/- 4.23 0.872% * 0.2990% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 3 chemical-shift based assignments, quality = 0.0661, support = 3.04, residual support = 7.5: HN LYS+ 108 - HB3 GLU- 107 2.92 +/- 0.63 99.964% * 97.3108% (0.07 3.04 7.50) = 100.000% kept HN ALA 103 - HB3 GLU- 107 12.88 +/- 1.63 0.035% * 1.2894% (0.13 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 107 24.05 +/- 4.53 0.001% * 1.3999% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 12 chemical-shift based assignments, quality = 0.188, support = 1.15, residual support = 25.2: HN ASN 89 - HB3 GLN 102 5.87 +/- 2.09 71.547% * 74.6429% (0.19 1.16 25.56) = 98.672% kept HN VAL 99 - HB3 GLN 102 10.88 +/- 1.23 2.715% * 14.1628% (0.07 0.58 0.84) = 0.710% kept HN ASP- 28 - HB3 GLN 102 13.61 +/- 4.33 6.279% * 1.7559% (0.26 0.02 0.02) = 0.204% HN ALA 91 - HB3 GLN 102 9.72 +/- 1.93 5.633% * 1.4186% (0.21 0.02 0.02) = 0.148% HN ASN 89 - HB3 GLU- 109 13.65 +/- 2.64 5.068% * 1.5122% (0.22 0.02 0.02) = 0.142% HN ASP- 28 - HB3 GLU- 56 14.06 +/- 3.91 7.175% * 0.7788% (0.11 0.02 0.02) = 0.103% HN ALA 91 - HB3 GLU- 109 16.13 +/- 3.78 0.361% * 1.6675% (0.25 0.02 0.02) = 0.011% HN VAL 99 - HB3 GLU- 109 18.85 +/- 5.12 0.384% * 0.5790% (0.09 0.02 0.02) = 0.004% HN VAL 99 - HB3 GLU- 56 18.42 +/- 6.25 0.714% * 0.2185% (0.03 0.02 0.02) = 0.003% HN ASP- 28 - HB3 GLU- 109 21.47 +/- 5.57 0.074% * 2.0640% (0.30 0.02 0.02) = 0.003% HN ASN 89 - HB3 GLU- 56 24.15 +/- 5.20 0.037% * 0.5706% (0.08 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLU- 56 26.27 +/- 4.81 0.014% * 0.6292% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.81 A, kept. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2178 (4.58, 3.03, 30.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2181 (4.23, 1.91, 30.50 ppm): 14 chemical-shift based assignments, quality = 0.409, support = 5.48, residual support = 23.2: HA ASN 89 - HB3 GLN 102 5.39 +/- 1.88 57.739% * 71.0048% (0.41 5.87 25.56) = 90.343% kept HA GLU- 18 - HB3 GLN 102 7.45 +/- 2.51 15.803% * 25.8077% (0.44 1.97 0.87) = 8.988% kept HA2 GLY 114 - HB3 GLN 102 9.35 +/- 4.36 20.489% * 1.4442% (0.15 0.32 2.38) = 0.652% kept HA VAL 73 - HB3 GLN 102 10.51 +/- 2.84 3.699% * 0.1049% (0.18 0.02 0.02) = 0.009% HA LYS+ 110 - HB3 GLN 102 11.20 +/- 2.64 1.621% * 0.2002% (0.34 0.02 1.01) = 0.007% HA LYS+ 108 - HB3 GLN 102 14.70 +/- 2.69 0.152% * 0.1589% (0.27 0.02 0.02) = 0.001% HA GLU- 109 - HB3 GLN 102 14.13 +/- 2.76 0.241% * 0.0809% (0.14 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLN 102 18.96 +/- 6.27 0.056% * 0.1695% (0.29 0.02 0.02) = 0.000% HA SER 49 - HB3 GLN 102 19.82 +/- 4.06 0.031% * 0.2620% (0.44 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 102 19.89 +/- 3.66 0.030% * 0.1902% (0.32 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLN 102 23.05 +/- 6.30 0.022% * 0.2597% (0.44 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLN 102 19.63 +/- 2.99 0.023% * 0.2098% (0.35 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 GLN 102 16.75 +/- 3.79 0.072% * 0.0419% (0.07 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLN 102 21.75 +/- 5.99 0.022% * 0.0653% (0.11 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 1 structures by 0.08 A, kept. Peak 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2211 (2.24, 2.01, 30.52 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 2.9, residual support = 13.9: O HG3 GLU- 107 - HB3 GLU- 107 2.79 +/- 0.26 98.046% * 98.8847% (0.25 10.0 2.90 13.88) = 99.998% kept HG3 GLU- 109 - HB3 GLU- 107 7.35 +/- 1.92 1.801% * 0.0718% (0.19 1.0 0.02 0.20) = 0.001% HG3 MET 118 - HB3 GLU- 107 12.68 +/- 5.30 0.067% * 0.1335% (0.34 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 107 26.86 +/- 9.15 0.021% * 0.1612% (0.42 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 107 19.62 +/- 5.46 0.026% * 0.0989% (0.25 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 107 15.82 +/- 4.30 0.028% * 0.0596% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 107 16.35 +/- 3.07 0.005% * 0.1059% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 107 20.62 +/- 4.21 0.002% * 0.1731% (0.45 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 25.75 +/- 7.87 0.002% * 0.0679% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 107 27.12 +/- 7.08 0.001% * 0.0919% (0.24 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 107 29.43 +/- 8.26 0.001% * 0.1515% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 42 chemical-shift based assignments, quality = 0.117, support = 2.59, residual support = 23.2: O HG3 GLU- 109 - HB3 GLU- 109 2.60 +/- 0.27 45.998% * 56.7786% (0.12 10.0 2.97 26.87) = 80.058% kept O HG2 GLU- 56 - HB3 GLU- 56 2.68 +/- 0.31 38.766% * 15.1081% (0.07 10.0 1.00 9.51) = 17.953% kept HB2 LYS+ 113 - HB3 GLN 102 7.86 +/- 4.98 9.331% * 4.2199% (0.15 1.0 1.25 1.06) = 1.207% kept HG3 GLU- 18 - HB3 GLN 102 7.94 +/- 3.01 1.188% * 21.1641% (0.43 1.0 2.15 0.87) = 0.771% kept HG3 GLU- 75 - HB3 GLN 102 11.49 +/- 4.10 0.748% * 0.1515% (0.33 1.0 0.02 7.06) = 0.003% HG3 MET 126 - HB3 GLN 102 11.67 +/- 7.65 0.627% * 0.1656% (0.36 1.0 0.02 10.70) = 0.003% HG3 MET 118 - HB3 GLU- 109 11.74 +/- 5.98 0.971% * 0.0628% (0.14 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 GLU- 56 5.93 +/- 1.35 1.200% * 0.0246% (0.05 1.0 0.02 12.80) = 0.001% HG3 GLU- 107 - HB3 GLU- 109 7.80 +/- 2.17 0.429% * 0.0621% (0.14 1.0 0.02 0.20) = 0.001% HG2 MET 126 - HB3 GLN 102 12.39 +/- 7.38 0.250% * 0.0392% (0.09 1.0 0.02 10.70) = 0.000% HG3 MET 118 - HB3 GLN 102 12.47 +/- 3.08 0.042% * 0.1965% (0.43 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 56 24.83 +/- 8.48 0.118% * 0.0563% (0.12 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 56 12.73 +/- 3.55 0.095% * 0.0650% (0.14 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 56 9.51 +/- 1.93 0.068% * 0.0638% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 56 8.70 +/- 1.00 0.041% * 0.0328% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLN 102 19.18 +/- 4.49 0.005% * 0.1913% (0.42 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLN 102 12.77 +/- 3.53 0.029% * 0.0306% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLN 102 14.42 +/- 2.84 0.004% * 0.1943% (0.43 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 56 25.19 +/- 8.51 0.045% * 0.0133% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLN 102 15.09 +/- 3.03 0.003% * 0.1778% (0.39 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLN 102 18.36 +/- 5.80 0.006% * 0.0725% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 109 11.12 +/- 1.62 0.011% * 0.0216% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLN 102 23.39 +/- 6.79 0.002% * 0.0965% (0.21 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLN 102 23.26 +/- 5.34 0.001% * 0.1876% (0.41 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 15.74 +/- 3.06 0.002% * 0.0628% (0.14 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 17.40 +/- 4.41 0.002% * 0.0529% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 109 19.88 +/- 4.87 0.002% * 0.0484% (0.11 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLN 102 20.79 +/- 5.77 0.001% * 0.0889% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 56 23.01 +/- 5.30 0.001% * 0.0668% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 56 26.90 +/- 9.16 0.001% * 0.0604% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 109 18.79 +/- 4.85 0.006% * 0.0098% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 56 26.76 +/- 8.75 0.001% * 0.0661% (0.14 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 17.48 +/- 5.08 0.004% * 0.0125% (0.03 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 56 27.96 +/- 7.70 0.000% * 0.0668% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 109 28.55 +/- 9.54 0.001% * 0.0308% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 56 23.46 +/- 7.66 0.001% * 0.0230% (0.05 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 25.32 +/- 7.95 0.001% * 0.0231% (0.05 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 109 26.64 +/- 8.84 0.001% * 0.0284% (0.06 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 26.70 +/- 6.85 0.000% * 0.0611% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 109 29.15 +/- 8.05 0.000% * 0.0599% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 56 25.95 +/- 5.93 0.000% * 0.0515% (0.11 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 56 27.71 +/- 5.75 0.000% * 0.0104% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 8 chemical-shift based assignments, quality = 0.26, support = 1.88, residual support = 5.67: HB2 LYS+ 108 - HB3 GLU- 107 3.85 +/- 0.98 64.289% * 51.5608% (0.22 1.00 2.21 7.50) = 74.978% kept HB3 GLU- 109 - HB3 GLU- 107 6.10 +/- 2.47 29.840% * 36.9081% (0.39 1.00 0.89 0.20) = 24.911% kept HB VAL 122 - HB3 GLU- 107 11.19 +/- 5.18 5.805% * 0.8006% (0.37 1.00 0.02 0.02) = 0.105% T HG3 PRO 104 - HB3 GLU- 107 12.41 +/- 1.24 0.025% * 9.0672% (0.42 10.00 0.02 0.02) = 0.005% HG3 PRO 31 - HB3 GLU- 107 20.00 +/- 4.93 0.018% * 0.3941% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 GLU- 107 15.39 +/- 2.69 0.010% * 0.6960% (0.33 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 107 26.90 +/- 9.23 0.010% * 0.3597% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 GLU- 107 20.81 +/- 4.81 0.004% * 0.2134% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 1 structures by 0.20 A, kept. Peak 2225 (1.93, 1.91, 30.52 ppm): 1 diagonal assignment: HB3 GLN 102 - HB3 GLN 102 (0.20) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 0.02, residual support = 0.02: HN LYS+ 66 - HD3 LYS+ 63 9.56 +/- 1.37 70.204% * 52.8303% (0.40 0.02 0.02) = 72.519% kept HN GLU- 54 - HD3 LYS+ 63 12.59 +/- 3.62 29.796% * 47.1697% (0.36 0.02 0.02) = 27.481% kept Distance limit 5.50 A violated in 19 structures by 3.34 A, eliminated. Peak unassigned. Peak 2245 (8.44, 1.90, 30.28 ppm): 12 chemical-shift based assignments, quality = 0.0546, support = 3.22, residual support = 27.6: O HN GLU- 75 - HB2 GLU- 75 3.32 +/- 0.54 92.724% * 81.6862% (0.05 10.0 3.21 27.76) = 98.689% kept HN LEU 74 - HB2 GLU- 75 5.57 +/- 0.65 6.244% * 16.0669% (0.05 1.0 4.10 17.69) = 1.307% kept HN ARG+ 53 - HD3 LYS+ 63 11.75 +/- 4.39 0.610% * 0.4335% (0.29 1.0 0.02 0.02) = 0.003% HN LYS+ 113 - HB2 GLU- 75 15.82 +/- 4.01 0.361% * 0.0402% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HD3 LYS+ 63 22.84 +/- 4.54 0.007% * 0.4174% (0.28 1.0 0.02 0.02) = 0.000% HN LEU 74 - HD3 LYS+ 63 22.47 +/- 3.62 0.003% * 0.4002% (0.27 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 22.48 +/- 5.16 0.012% * 0.0817% (0.05 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 18.97 +/- 4.86 0.034% * 0.0272% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 LYS+ 63 25.98 +/- 5.33 0.001% * 0.2055% (0.14 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 25.79 +/- 4.58 0.003% * 0.0848% (0.06 1.0 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 31.21 +/- 6.45 0.000% * 0.4174% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 29.26 +/- 5.32 0.000% * 0.1390% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 4 chemical-shift based assignments, quality = 0.418, support = 3.32, residual support = 10.5: HG13 ILE 100 - HD3 LYS+ 20 5.08 +/- 1.79 73.471% * 34.9784% (0.30 1.00 3.54 11.07) = 67.910% kept HG LEU 74 - HD3 LYS+ 20 7.57 +/- 2.12 19.110% * 63.2306% (0.67 1.00 2.87 9.32) = 31.930% kept T HG LEU 74 - HD3 LYS+ 113 12.72 +/- 3.36 3.355% * 1.7141% (0.26 10.00 0.02 0.02) = 0.152% HG13 ILE 100 - HD3 LYS+ 113 12.14 +/- 4.15 4.065% * 0.0769% (0.12 1.00 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 1 structures by 0.05 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 10.5: HG13 ILE 100 - HD3 LYS+ 20 5.08 +/- 1.79 73.471% * 33.2916% (0.37 1.00 3.54 11.07) = 65.922% kept HG LEU 74 - HD3 LYS+ 20 7.57 +/- 2.12 19.110% * 66.0523% (0.90 1.00 2.87 9.32) = 34.019% kept T HG LEU 74 - HD3 LYS+ 113 12.72 +/- 3.36 3.355% * 0.6303% (0.12 10.00 0.02 0.02) = 0.057% HG13 ILE 100 - HD3 LYS+ 113 12.14 +/- 4.15 4.065% * 0.0258% (0.05 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.05 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.71, residual support = 62.9: O HN TRP 51 - HB2 TRP 51 3.12 +/- 0.42 98.770% * 99.9312% (0.86 10.0 4.71 62.95) = 99.999% kept HH2 TRP 51 - HB2 TRP 51 6.58 +/- 0.35 1.230% * 0.0688% (0.59 1.0 0.02 62.95) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2274 (3.70, 3.04, 29.47 ppm): 5 chemical-shift based assignments, quality = 0.51, support = 3.3, residual support = 10.5: HD2 PRO 52 - HB2 TRP 51 3.95 +/- 0.73 66.512% * 53.1797% (0.41 3.88 13.26) = 72.475% kept HA ILE 48 - HB2 TRP 51 6.14 +/- 2.72 29.097% * 46.1493% (0.77 1.78 3.28) = 27.514% kept HA SER 27 - HB2 TRP 51 9.12 +/- 3.12 4.372% * 0.1159% (0.17 0.02 0.02) = 0.010% HA ASN 89 - HB2 TRP 51 20.95 +/- 4.03 0.017% * 0.3775% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 TRP 51 26.46 +/- 4.95 0.002% * 0.1776% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2276 (2.89, 1.57, 29.33 ppm): 6 chemical-shift based assignments, quality = 0.0196, support = 1.0, residual support = 23.8: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.56 +/- 0.28 97.618% * 96.2481% (0.02 10.0 10.00 1.00 23.82) = 99.982% kept HB2 HIS+ 98 - HD3 LYS+ 32 12.51 +/- 5.32 1.642% * 0.8280% (0.17 1.0 1.00 0.02 0.02) = 0.014% HA1 GLY 58 - HD3 LYS+ 60 7.39 +/- 1.41 0.690% * 0.4382% (0.09 1.0 1.00 0.02 0.02) = 0.003% HB2 HIS+ 98 - HD3 LYS+ 60 14.73 +/- 5.05 0.039% * 0.6224% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 32 15.89 +/- 3.89 0.006% * 1.2804% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 32 15.98 +/- 3.67 0.005% * 0.5830% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.79, 4.00, 70.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (8.36, 1.73, 29.27 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 3.62, residual support = 29.8: O HN GLU- 50 - HB3 GLU- 50 3.64 +/- 0.41 99.903% * 99.1634% (0.41 10.0 3.62 29.76) = 100.000% kept HN ALA 103 - HB3 GLU- 50 20.61 +/- 5.65 0.085% * 0.1931% (0.80 1.0 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 50 20.56 +/- 2.66 0.006% * 0.1843% (0.76 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 50 27.03 +/- 7.61 0.003% * 0.2364% (0.98 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 50 26.59 +/- 7.28 0.003% * 0.2227% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.53, support = 6.48, residual support = 41.7: O HN GLU- 45 - HB2 GLU- 45 2.86 +/- 0.52 52.665% * 45.0900% (0.52 10.0 6.57 42.15) = 56.432% kept O HN GLU- 45 - HB3 GLU- 45 3.06 +/- 0.54 38.607% * 46.2892% (0.54 10.0 6.48 42.15) = 42.469% kept HN SER 49 - HB3 GLU- 45 5.42 +/- 1.35 5.908% * 7.7987% (0.81 1.0 2.21 1.06) = 1.095% kept HN SER 49 - HB2 GLU- 45 5.80 +/- 1.22 1.311% * 0.0686% (0.79 1.0 0.02 1.06) = 0.002% HN LEU 67 - HB3 GLU- 45 8.76 +/- 2.63 0.579% * 0.0524% (0.61 1.0 0.02 0.76) = 0.001% HN GLY 58 - HB3 GLU- 45 12.42 +/- 3.92 0.375% * 0.0611% (0.71 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 GLU- 45 12.87 +/- 3.78 0.276% * 0.0595% (0.69 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB2 GLU- 45 8.91 +/- 2.76 0.273% * 0.0511% (0.59 1.0 0.02 0.76) = 0.000% HN VAL 94 - HB2 GLU- 45 18.51 +/- 3.76 0.003% * 0.0645% (0.75 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 45 18.81 +/- 3.73 0.002% * 0.0662% (0.77 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 45 22.44 +/- 4.30 0.001% * 0.0637% (0.74 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 45 22.21 +/- 4.60 0.001% * 0.0621% (0.72 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 45 24.71 +/- 3.67 0.000% * 0.0511% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 24.98 +/- 3.41 0.000% * 0.0524% (0.61 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 24.31 +/- 4.65 0.000% * 0.0134% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 24.13 +/- 4.89 0.000% * 0.0130% (0.15 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 GLU- 45 28.27 +/- 4.18 0.000% * 0.0540% (0.62 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 GLU- 45 28.59 +/- 3.81 0.000% * 0.0554% (0.64 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 45 26.93 +/- 3.96 0.000% * 0.0166% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 27.26 +/- 3.66 0.000% * 0.0170% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): 7 chemical-shift based assignments, quality = 0.0195, support = 0.02, residual support = 0.02: HN ARG+ 84 - HD3 LYS+ 108 19.41 +/- 4.50 29.074% * 19.4603% (0.02 0.02 0.02) = 36.972% kept QD PHE 34 - HD3 LYS+ 108 21.03 +/- 4.51 16.303% * 19.0749% (0.02 0.02 0.02) = 20.320% kept HZ2 TRP 51 - HD3 LYS+ 108 25.54 +/- 9.29 20.167% * 11.8032% (0.01 0.02 0.02) = 15.555% kept QE PHE 34 - HD3 LYS+ 108 20.06 +/- 4.05 18.855% * 11.8032% (0.01 0.02 0.02) = 14.542% kept HZ PHE 34 - HD3 LYS+ 108 22.21 +/- 4.25 9.822% * 11.8032% (0.01 0.02 0.02) = 7.575% kept HN VAL 47 - HD3 LYS+ 108 26.65 +/- 5.39 3.029% * 19.4171% (0.02 0.02 0.02) = 3.843% kept HN ILE 48 - HD3 LYS+ 108 27.00 +/- 5.24 2.750% * 6.6381% (0.01 0.02 0.02) = 1.193% kept Distance limit 5.50 A violated in 20 structures by 8.47 A, eliminated. Peak unassigned. Peak 2285 (4.47, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2286 (4.46, 1.75, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.741, support = 2.07, residual support = 29.8: O HA GLU- 50 - HB3 GLU- 50 2.67 +/- 0.24 99.783% * 99.2001% (0.74 10.0 2.07 29.76) = 100.000% kept HA ALA 103 - HB3 GLU- 50 21.86 +/- 6.12 0.086% * 0.1067% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLU- 50 16.04 +/- 4.69 0.073% * 0.1084% (0.81 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 50 16.99 +/- 4.60 0.021% * 0.1104% (0.82 1.0 0.02 0.02) = 0.000% HA ILE 101 - HB3 GLU- 50 18.61 +/- 5.01 0.018% * 0.1096% (0.82 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLU- 50 16.42 +/- 4.05 0.008% * 0.0845% (0.63 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 50 21.31 +/- 5.04 0.008% * 0.0721% (0.54 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB3 GLU- 50 20.48 +/- 3.53 0.001% * 0.0701% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 50 25.49 +/- 5.49 0.001% * 0.1104% (0.82 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 50 23.17 +/- 4.43 0.001% * 0.0276% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2287 (4.41, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2289 (4.28, 1.65, 29.22 ppm): 15 chemical-shift based assignments, quality = 0.497, support = 0.269, residual support = 0.281: HA THR 106 - HB3 MET 126 13.11 +/- 4.81 14.541% * 46.3314% (0.62 0.29 0.45) = 61.413% kept HA PRO 104 - HB3 MET 126 12.71 +/- 6.16 16.040% * 16.1545% (0.17 0.37 0.02) = 23.620% kept HA ASN 89 - HB3 MET 126 12.93 +/- 6.61 11.207% * 3.4863% (0.68 0.02 0.02) = 3.562% kept HA LEU 90 - HB3 MET 126 14.55 +/- 7.04 10.154% * 2.5556% (0.50 0.02 0.02) = 2.365% kept HA ALA 91 - HB3 MET 126 16.32 +/- 7.45 4.611% * 3.9156% (0.76 0.02 0.02) = 1.646% kept HA GLU- 75 - HB3 MET 126 18.42 +/- 8.78 6.841% * 2.5556% (0.50 0.02 0.02) = 1.594% kept HA SER 85 - HB3 MET 126 15.27 +/- 6.47 3.650% * 3.8723% (0.75 0.02 0.02) = 1.288% kept HA2 GLY 114 - HB3 MET 126 16.62 +/- 6.31 11.012% * 1.2193% (0.24 0.02 0.02) = 1.224% kept HA ARG+ 84 - HB3 MET 126 17.68 +/- 6.88 2.612% * 3.6468% (0.71 0.02 0.02) = 0.868% kept HA GLU- 56 - HB3 MET 126 25.48 +/- 8.40 4.902% * 1.6241% (0.32 0.02 0.02) = 0.726% kept HA LYS+ 108 - HB3 MET 126 16.68 +/- 5.48 10.655% * 0.5346% (0.10 0.02 0.02) = 0.519% kept HD3 PRO 59 - HB3 MET 126 23.42 +/- 7.31 1.154% * 3.8723% (0.75 0.02 0.02) = 0.407% HA VAL 73 - HB3 MET 126 17.62 +/- 7.65 1.306% * 2.6219% (0.51 0.02 0.02) = 0.312% HA VAL 65 - HB3 MET 126 26.00 +/- 8.60 0.739% * 3.7371% (0.73 0.02 0.02) = 0.252% HA PRO 52 - HB3 MET 126 26.42 +/- 7.34 0.575% * 3.8723% (0.75 0.02 0.02) = 0.203% Distance limit 5.50 A violated in 12 structures by 2.56 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 1.31, residual support = 42.7: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.68 +/- 0.25 99.952% * 96.7341% (0.32 10.0 10.00 1.31 42.68) = 100.000% kept T HE3 LYS+ 81 - HD3 LYS+ 72 17.78 +/- 3.43 0.004% * 1.0001% (0.34 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 72 13.50 +/- 2.53 0.026% * 0.0527% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HD3 LYS+ 72 23.46 +/- 4.02 0.001% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 72 25.57 +/- 4.57 0.000% * 0.9482% (0.32 1.0 10.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HD3 LYS+ 72 22.69 +/- 3.99 0.001% * 0.2713% (0.09 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 35 - HD3 LYS+ 72 15.15 +/- 4.13 0.016% * 0.0176% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 72 26.99 +/- 4.81 0.000% * 0.0279% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 0.02, residual support = 0.02: T HE3 LYS+ 113 - HB3 MET 126 17.90 +/- 6.75 24.913% * 36.1280% (0.50 10.00 0.02 0.02) = 46.397% kept T HE2 LYS+ 117 - HB3 MET 126 18.51 +/- 3.36 21.936% * 33.8732% (0.46 10.00 0.02 0.02) = 38.304% kept HB2 PHE 21 - HB3 MET 126 18.48 +/- 7.21 23.103% * 5.1554% (0.71 1.00 0.02 0.02) = 6.140% kept T HE3 LYS+ 55 - HB3 MET 126 26.14 +/- 7.91 5.692% * 19.0500% (0.26 10.00 0.02 0.02) = 5.590% kept HB3 ASN 76 - HB3 MET 126 21.14 +/- 8.83 15.831% * 2.7184% (0.37 1.00 0.02 0.02) = 2.218% kept HA1 GLY 58 - HB3 MET 126 23.50 +/- 7.36 8.523% * 3.0751% (0.42 1.00 0.02 0.02) = 1.351% kept Distance limit 4.78 A violated in 19 structures by 6.59 A, eliminated. Peak unassigned. Peak 2306 (2.91, 2.91, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2315 (2.44, 2.23, 29.30 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 1.64, residual support = 4.57: HG3 GLU- 45 - HB2 GLU- 50 7.55 +/- 2.63 54.909% * 32.6208% (0.77 1.00 1.72 5.43) = 55.161% kept HG2 GLU- 45 - HB2 GLU- 50 8.03 +/- 2.09 31.209% * 30.0451% (0.54 1.00 2.26 5.43) = 28.877% kept T HA1 GLY 58 - HB2 GLU- 50 10.83 +/- 2.97 13.883% * 37.3341% (0.63 10.00 0.24 0.02) = 15.962% kept Distance limit 5.50 A violated in 7 structures by 1.22 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 3.13, residual support = 42.1: O HG3 GLU- 45 - HB2 GLU- 45 2.62 +/- 0.27 27.875% * 28.9510% (0.71 10.0 1.95 42.15) = 34.107% kept O HG3 GLU- 45 - HB3 GLU- 45 2.80 +/- 0.26 19.422% * 33.7818% (0.81 10.0 3.73 42.15) = 27.730% kept O HG2 GLU- 45 - HB3 GLU- 45 2.73 +/- 0.26 23.805% * 19.8179% (0.47 10.0 3.65 42.15) = 19.939% kept O HG2 GLU- 45 - HB2 GLU- 45 2.71 +/- 0.29 24.803% * 17.3803% (0.41 10.0 3.87 42.15) = 18.219% kept HA1 GLY 58 - HB3 GLU- 45 11.08 +/- 3.96 3.826% * 0.0302% (0.72 1.0 0.02 0.02) = 0.005% HA1 GLY 58 - HB2 GLU- 45 11.53 +/- 3.72 0.248% * 0.0265% (0.63 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB2 GLU- 45 10.19 +/- 1.40 0.012% * 0.0058% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 40 - HB3 GLU- 45 10.54 +/- 1.49 0.010% * 0.0066% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 13 chemical-shift based assignments, quality = 0.584, support = 3.46, residual support = 5.29: HB2 GLU- 45 - HB2 GLU- 50 7.78 +/- 2.29 27.144% * 55.7805% (0.75 1.00 3.21 5.43) = 57.638% kept HB3 GLU- 45 - HB2 GLU- 50 7.62 +/- 2.27 29.580% * 34.8311% (0.37 1.00 4.03 5.43) = 39.221% kept HB2 LYS+ 44 - HB2 GLU- 50 9.16 +/- 2.20 13.843% * 5.4699% (0.21 1.00 1.11 0.97) = 2.882% kept HB VAL 62 - HB2 GLU- 50 10.62 +/- 3.43 13.254% * 0.3427% (0.74 1.00 0.02 0.02) = 0.173% HG3 ARG+ 53 - HB2 GLU- 50 9.84 +/- 1.37 12.454% * 0.1333% (0.29 1.00 0.02 0.02) = 0.063% HB3 PRO 31 - HB2 GLU- 50 15.06 +/- 3.90 2.286% * 0.0987% (0.21 1.00 0.02 0.02) = 0.009% T HB3 GLU- 107 - HB2 GLU- 50 27.12 +/- 7.08 0.064% * 2.2969% (0.49 10.00 0.02 0.02) = 0.006% HB3 GLU- 75 - HB2 GLU- 50 21.03 +/- 4.44 0.491% * 0.2470% (0.53 1.00 0.02 0.02) = 0.005% HB3 LYS+ 110 - HB2 GLU- 50 24.15 +/- 5.94 0.102% * 0.2843% (0.61 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HB2 GLU- 50 23.32 +/- 6.28 0.364% * 0.0703% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HB2 GLU- 50 24.05 +/- 4.22 0.065% * 0.3427% (0.74 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HB2 GLU- 50 23.84 +/- 6.26 0.281% * 0.0548% (0.12 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HB2 GLU- 50 25.25 +/- 5.14 0.072% * 0.0481% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 11 structures by 1.39 A, kept. Peak 2337 (1.82, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2356 (1.67, 1.67, 29.25 ppm): 1 diagonal assignment: HB3 MET 126 - HB3 MET 126 (0.87) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.333, support = 2.32, residual support = 42.7: O HG3 LYS+ 72 - HD3 LYS+ 72 2.82 +/- 0.21 54.241% * 49.1496% (0.34 10.0 1.83 42.68) = 55.905% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.03 +/- 0.57 41.472% * 50.7027% (0.32 10.0 2.95 42.68) = 44.095% kept QB ALA 70 - HD3 LYS+ 72 6.59 +/- 1.76 4.148% * 0.0085% (0.05 1.0 0.02 2.00) = 0.001% QG2 VAL 80 - HD3 LYS+ 72 11.24 +/- 2.14 0.059% * 0.0226% (0.14 1.0 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 72 9.52 +/- 1.70 0.070% * 0.0104% (0.07 1.0 0.02 3.32) = 0.000% HG LEU 43 - HD3 LYS+ 72 14.50 +/- 3.00 0.007% * 0.0520% (0.33 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 24.74 +/- 4.81 0.001% * 0.0459% (0.29 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 LYS+ 72 20.65 +/- 3.45 0.001% * 0.0085% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 0.0199, residual support = 0.0199: T HG LEU 90 - HB3 MET 126 14.40 +/- 7.07 36.197% * 52.2169% (0.49 10.00 0.02 0.02) = 71.518% kept T HG LEU 74 - HB3 MET 126 16.38 +/- 7.17 21.598% * 29.4780% (0.28 10.00 0.02 0.02) = 24.090% kept HD3 LYS+ 113 - HB3 MET 126 17.19 +/- 6.28 21.004% * 2.2096% (0.21 1.00 0.02 0.02) = 1.756% kept HB3 LYS+ 60 - HB3 MET 126 23.83 +/- 8.58 6.760% * 4.4496% (0.42 1.00 0.02 0.02) = 1.138% kept HG3 LYS+ 55 - HB3 MET 126 25.05 +/- 7.51 5.990% * 2.4748% (0.23 1.00 0.02 0.02) = 0.561% kept QB ALA 70 - HB3 MET 126 19.27 +/- 6.78 6.899% * 1.9641% (0.19 1.00 0.02 0.02) = 0.513% kept HB3 LEU 67 - HB3 MET 126 23.66 +/- 7.70 1.552% * 7.2069% (0.68 1.00 0.02 0.02) = 0.423% Distance limit 2.95 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2407 (0.95, 2.39, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2410 (0.91, 4.00, 70.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2416 (0.70, 0.39, 29.23 ppm): 18 chemical-shift based assignments, quality = 0.716, support = 6.11, residual support = 159.4: O QG2 ILE 48 - HG12 ILE 48 2.77 +/- 0.42 49.096% * 55.1276% (0.78 10.0 5.75 159.37) = 57.991% kept O QG2 ILE 48 - HG13 ILE 48 2.82 +/- 0.37 44.253% * 44.2963% (0.63 10.0 6.61 159.37) = 42.000% kept HG2 PRO 59 - HG12 ILE 48 8.60 +/- 2.18 3.217% * 0.0623% (0.88 1.0 0.02 0.02) = 0.004% HG LEU 67 - HG12 ILE 48 10.02 +/- 3.49 2.264% * 0.0613% (0.87 1.0 0.02 7.96) = 0.003% HG LEU 67 - HG13 ILE 48 9.72 +/- 3.33 0.321% * 0.0493% (0.70 1.0 0.02 7.96) = 0.000% HG2 PRO 59 - HG13 ILE 48 8.80 +/- 2.08 0.290% * 0.0501% (0.71 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HG13 ILE 48 11.26 +/- 2.60 0.103% * 0.0289% (0.41 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HG13 ILE 48 8.96 +/- 2.20 0.176% * 0.0114% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 48 10.00 +/- 2.53 0.072% * 0.0210% (0.30 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HG12 ILE 48 9.29 +/- 2.45 0.083% * 0.0141% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 48 10.27 +/- 2.34 0.039% * 0.0261% (0.37 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HG12 ILE 48 11.77 +/- 2.38 0.029% * 0.0360% (0.51 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 48 14.36 +/- 3.52 0.017% * 0.0483% (0.68 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 48 14.70 +/- 3.58 0.011% * 0.0601% (0.85 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HG13 ILE 48 14.00 +/- 2.93 0.012% * 0.0229% (0.32 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HG13 ILE 48 13.74 +/- 2.32 0.007% * 0.0249% (0.35 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HG12 ILE 48 14.57 +/- 2.83 0.006% * 0.0285% (0.40 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HG12 ILE 48 14.21 +/- 2.32 0.005% * 0.0309% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.39, 1.46, 29.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2421 (0.39, 0.39, 29.23 ppm): 2 diagonal assignments: HG12 ILE 48 - HG12 ILE 48 (0.85) kept HG13 ILE 48 - HG13 ILE 48 (0.31) kept Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 10 chemical-shift based assignments, quality = 0.491, support = 4.06, residual support = 37.3: QE PHE 34 - HD3 LYS+ 32 4.21 +/- 1.20 46.832% * 44.6126% (0.54 4.12 37.26) = 64.951% kept HZ PHE 34 - HD3 LYS+ 32 5.46 +/- 1.72 17.337% * 40.0827% (0.54 3.70 37.26) = 21.603% kept QD PHE 34 - HD3 LYS+ 32 4.79 +/- 1.19 29.640% * 14.5771% (0.17 4.35 37.26) = 13.432% kept HE22 GLN 102 - HD3 LYS+ 60 18.40 +/- 6.87 3.627% * 0.0682% (0.17 0.02 0.02) = 0.008% HZ2 TRP 51 - HD3 LYS+ 60 11.28 +/- 4.01 1.711% * 0.0682% (0.17 0.02 0.02) = 0.004% HE22 GLN 102 - HD3 LYS+ 32 15.03 +/- 3.41 0.188% * 0.2168% (0.54 0.02 0.02) = 0.001% HZ2 TRP 51 - HD3 LYS+ 32 16.42 +/- 4.64 0.165% * 0.2168% (0.54 0.02 0.02) = 0.001% QE PHE 34 - HD3 LYS+ 60 14.69 +/- 3.68 0.204% * 0.0682% (0.17 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 60 16.54 +/- 4.11 0.099% * 0.0682% (0.17 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 60 15.22 +/- 3.78 0.196% * 0.0211% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 18 chemical-shift based assignments, quality = 0.231, support = 0.271, residual support = 0.437: HB THR 46 - HD3 LYS+ 32 10.78 +/- 5.33 33.482% * 47.3649% (0.22 0.30 0.49) = 89.236% kept HB THR 46 - HD3 LYS+ 60 12.77 +/- 2.87 10.568% * 5.9338% (0.42 0.02 0.02) = 3.529% kept HA LYS+ 55 - HD3 LYS+ 60 12.95 +/- 1.83 4.977% * 5.9338% (0.42 0.02 0.02) = 1.662% kept HA VAL 73 - HD3 LYS+ 32 11.70 +/- 3.13 15.852% * 1.5260% (0.11 0.02 0.02) = 1.361% kept HA LEU 17 - HD3 LYS+ 32 11.41 +/- 3.28 17.850% * 1.0825% (0.08 0.02 0.02) = 1.087% kept HA ASN 89 - HD3 LYS+ 32 12.89 +/- 2.31 6.460% * 2.7884% (0.20 0.02 0.02) = 1.014% kept HA LYS+ 78 - HD3 LYS+ 60 24.26 +/- 7.55 1.674% * 8.2262% (0.59 0.02 0.02) = 0.775% kept HA VAL 73 - HD3 LYS+ 60 18.95 +/- 4.82 2.516% * 2.8788% (0.21 0.02 0.02) = 0.408% HA SER 77 - HD3 LYS+ 60 22.28 +/- 6.92 1.559% * 2.5503% (0.18 0.02 0.02) = 0.224% HA ASN 89 - HD3 LYS+ 60 20.54 +/- 5.21 0.710% * 5.2603% (0.37 0.02 0.02) = 0.210% HA LEU 17 - HD3 LYS+ 60 19.69 +/- 4.92 1.056% * 2.0421% (0.15 0.02 0.02) = 0.121% HA LYS+ 78 - HD3 LYS+ 32 19.82 +/- 4.67 0.405% * 4.3606% (0.31 0.02 0.02) = 0.099% HA LYS+ 55 - HD3 LYS+ 32 19.59 +/- 4.41 0.404% * 3.1454% (0.22 0.02 0.02) = 0.072% HA THR 79 - HD3 LYS+ 60 24.76 +/- 7.05 0.636% * 1.8152% (0.13 0.02 0.02) = 0.065% HA CYS 123 - HD3 LYS+ 60 26.75 +/- 6.99 0.532% * 1.8152% (0.13 0.02 0.02) = 0.054% HA SER 77 - HD3 LYS+ 32 18.28 +/- 3.65 0.552% * 1.3519% (0.10 0.02 0.02) = 0.042% HA THR 79 - HD3 LYS+ 32 19.97 +/- 4.09 0.414% * 0.9622% (0.07 0.02 0.02) = 0.022% HA CYS 123 - HD3 LYS+ 32 22.87 +/- 3.91 0.353% * 0.9622% (0.07 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 12 structures by 1.70 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 2 diagonal assignments: HB2 GLU- 45 - HB2 GLU- 45 (0.20) kept HB3 GLU- 45 - HB3 GLU- 45 (0.17) kept Peak 2440 (1.59, 1.58, 28.87 ppm): 2 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.33) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.20) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 5 chemical-shift based assignments, quality = 0.0867, support = 2.5, residual support = 18.1: O HN THR 106 - HB THR 106 2.91 +/- 0.52 99.257% * 99.5702% (0.09 10.0 2.50 18.14) = 99.999% kept HN ASN 89 - HB THR 106 10.24 +/- 2.47 0.524% * 0.1747% (0.15 1.0 0.02 2.11) = 0.001% HN ASP- 115 - HB THR 106 11.84 +/- 3.11 0.101% * 0.1148% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB THR 106 13.01 +/- 3.73 0.104% * 0.0331% (0.03 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB THR 106 20.26 +/- 6.13 0.014% * 0.1071% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.366, support = 4.1, residual support = 21.4: O HN THR 38 - HB THR 38 2.73 +/- 0.44 99.900% * 99.7126% (0.37 10.0 4.10 21.44) = 100.000% kept HN LYS+ 44 - HB THR 38 10.44 +/- 1.41 0.070% * 0.0790% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 90 - HB THR 38 19.38 +/- 4.43 0.028% * 0.0997% (0.37 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HB THR 38 19.56 +/- 3.49 0.002% * 0.1087% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 12 chemical-shift based assignments, quality = 0.202, support = 3.57, residual support = 23.0: HA LYS+ 60 - HD3 LYS+ 60 4.03 +/- 0.70 80.831% * 56.8893% (0.21 3.54 23.82) = 88.602% kept HB THR 61 - HD3 LYS+ 60 6.37 +/- 1.29 14.917% * 39.5317% (0.13 3.87 17.03) = 11.363% kept HA2 GLY 26 - HD3 LYS+ 60 12.01 +/- 4.32 2.513% * 0.4876% (0.32 0.02 0.02) = 0.024% HA1 GLY 26 - HD3 LYS+ 60 12.77 +/- 4.11 0.753% * 0.4592% (0.30 0.02 0.02) = 0.007% HA ASN 57 - HD3 LYS+ 60 10.43 +/- 1.81 0.423% * 0.2617% (0.17 0.02 0.02) = 0.002% HA TRP 51 - HD3 LYS+ 60 13.25 +/- 2.92 0.322% * 0.1535% (0.10 0.02 0.02) = 0.001% HA THR 38 - HD3 LYS+ 60 17.82 +/- 4.75 0.090% * 0.3802% (0.25 0.02 0.02) = 0.001% HA VAL 73 - HD3 LYS+ 60 18.95 +/- 4.82 0.067% * 0.4962% (0.32 0.02 0.02) = 0.001% HA ALA 37 - HD3 LYS+ 60 20.47 +/- 5.42 0.035% * 0.2816% (0.18 0.02 0.02) = 0.000% HA ASN 89 - HD3 LYS+ 60 20.54 +/- 5.21 0.018% * 0.3918% (0.26 0.02 0.02) = 0.000% HA VAL 94 - HD3 LYS+ 60 19.21 +/- 4.80 0.029% * 0.1697% (0.11 0.02 0.02) = 0.000% HA LYS+ 117 - HD3 LYS+ 60 28.27 +/- 6.75 0.002% * 0.4974% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2450 (4.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.61) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.0, residual support = 23.8: O HE3 LYS+ 60 - HD3 LYS+ 60 2.56 +/- 0.28 99.054% * 99.5105% (0.28 10.0 1.00 23.82) = 99.998% kept HA1 GLY 58 - HD3 LYS+ 60 7.39 +/- 1.41 0.695% * 0.1736% (0.24 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HD3 LYS+ 60 15.31 +/- 5.49 0.213% * 0.1789% (0.25 1.0 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 60 14.73 +/- 5.05 0.039% * 0.1370% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.58, 28.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2466 (1.63, 0.92, 28.65 ppm): 24 chemical-shift based assignments, quality = 0.46, support = 3.68, residual support = 45.3: HB2 LEU 67 - HG13 ILE 68 7.08 +/- 0.87 18.034% * 53.0693% (0.59 1.00 4.19 51.52) = 56.633% kept HB2 LEU 67 - HG12 ILE 68 7.02 +/- 0.93 18.081% * 29.1619% (0.34 1.00 4.05 51.52) = 31.201% kept T HB3 MET 97 - HG13 ILE 68 8.32 +/- 2.23 12.927% * 14.2825% (0.18 10.00 0.36 0.23) = 10.925% kept HB3 MET 97 - HG12 ILE 68 8.43 +/- 2.44 14.895% * 1.2238% (0.10 1.00 0.55 0.23) = 1.079% kept HD3 LYS+ 32 - HG13 ILE 68 9.40 +/- 3.57 10.486% * 0.0505% (0.12 1.00 0.02 0.02) = 0.031% HB ILE 100 - HG13 ILE 68 13.30 +/- 2.95 1.486% * 0.2530% (0.59 1.00 0.02 0.02) = 0.022% HG12 ILE 101 - HG13 ILE 68 15.03 +/- 4.06 1.342% * 0.2530% (0.59 1.00 0.02 0.02) = 0.020% HD3 LYS+ 32 - HG12 ILE 68 9.84 +/- 3.84 11.589% * 0.0288% (0.07 1.00 0.02 0.02) = 0.020% HG12 ILE 101 - HG12 ILE 68 14.77 +/- 3.90 1.519% * 0.1440% (0.34 1.00 0.02 0.02) = 0.013% HB ILE 100 - HG12 ILE 68 13.12 +/- 2.67 1.299% * 0.1440% (0.34 1.00 0.02 0.02) = 0.011% HG LEU 23 - HG13 ILE 68 14.11 +/- 2.81 0.595% * 0.2553% (0.59 1.00 0.02 0.02) = 0.009% HB3 ARG+ 22 - HG13 ILE 68 12.65 +/- 3.71 1.500% * 0.0958% (0.22 1.00 0.02 0.02) = 0.009% HB3 ARG+ 22 - HG12 ILE 68 12.40 +/- 3.57 2.006% * 0.0545% (0.13 1.00 0.02 0.02) = 0.006% HG LEU 23 - HG12 ILE 68 13.83 +/- 2.93 0.731% * 0.1453% (0.34 1.00 0.02 0.02) = 0.006% HB3 LEU 17 - HG13 ILE 68 14.51 +/- 4.14 1.405% * 0.0710% (0.17 1.00 0.02 0.02) = 0.006% HB3 LEU 17 - HG12 ILE 68 14.61 +/- 3.96 1.183% * 0.0404% (0.09 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - HG13 ILE 68 18.10 +/- 4.26 0.200% * 0.2044% (0.48 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HG12 ILE 68 18.14 +/- 4.24 0.347% * 0.1163% (0.27 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HG13 ILE 68 18.37 +/- 3.84 0.138% * 0.0394% (0.09 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 68 18.42 +/- 3.94 0.142% * 0.0224% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG13 ILE 68 20.68 +/- 1.91 0.024% * 0.1145% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 68 20.69 +/- 1.86 0.024% * 0.1050% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 68 20.41 +/- 1.89 0.025% * 0.0651% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 68 20.41 +/- 1.73 0.024% * 0.0597% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.19 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 18 chemical-shift based assignments, quality = 0.726, support = 3.6, residual support = 29.6: O HB ILE 19 - HG13 ILE 19 2.54 +/- 0.26 89.823% * 99.3578% (0.73 10.0 3.60 29.55) = 99.996% kept HB3 LYS+ 32 - HG13 ILE 19 6.74 +/- 2.37 3.150% * 0.0484% (0.35 1.0 0.02 0.02) = 0.002% HG LEU 17 - HG13 ILE 19 8.44 +/- 2.34 1.091% * 0.0991% (0.72 1.0 0.02 5.45) = 0.001% HG LEU 17 - QB ALA 103 6.92 +/- 2.17 3.343% * 0.0202% (0.15 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - QB ALA 103 6.95 +/- 1.89 1.761% * 0.0131% (0.10 1.0 0.02 0.02) = 0.000% HB3 LEU 90 - HG13 ILE 19 9.99 +/- 2.09 0.128% * 0.0643% (0.47 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - QB ALA 103 13.88 +/- 3.46 0.373% * 0.0106% (0.08 1.0 0.02 0.02) = 0.000% HB ILE 19 - QB ALA 103 9.27 +/- 1.97 0.106% * 0.0202% (0.15 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HG13 ILE 19 11.52 +/- 1.69 0.019% * 0.0523% (0.38 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG13 ILE 19 16.66 +/- 5.14 0.007% * 0.0991% (0.72 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - QB ALA 103 12.27 +/- 2.84 0.055% * 0.0098% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG13 ILE 19 16.63 +/- 4.90 0.004% * 0.0974% (0.71 1.0 0.02 0.02) = 0.000% QG2 THR 24 - QB ALA 103 13.70 +/- 4.19 0.038% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - QB ALA 103 14.13 +/- 4.16 0.079% * 0.0031% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - QB ALA 103 17.44 +/- 5.26 0.008% * 0.0198% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 103 17.38 +/- 5.66 0.007% * 0.0202% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HG13 ILE 19 15.46 +/- 2.20 0.003% * 0.0408% (0.30 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 14.61 +/- 1.56 0.005% * 0.0153% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 11 chemical-shift based assignments, quality = 0.33, support = 2.9, residual support = 21.3: O T QG2 THR 38 - HB THR 38 2.16 +/- 0.01 98.189% * 49.8322% (0.33 10.0 10.00 2.90 21.44) = 98.626% kept T QB ALA 37 - HB THR 38 4.89 +/- 0.75 1.368% * 49.8322% (0.33 1.0 10.00 2.60 7.68) = 1.374% kept QB ALA 42 - HB THR 38 6.90 +/- 1.05 0.341% * 0.0460% (0.30 1.0 1.00 0.02 1.62) = 0.000% HG LEU 90 - HB THR 38 20.53 +/- 5.45 0.080% * 0.0236% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB THR 38 12.84 +/- 2.21 0.017% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB THR 38 15.10 +/- 3.10 0.002% * 0.0221% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 16.99 +/- 3.67 0.002% * 0.0177% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB THR 38 18.48 +/- 4.20 0.001% * 0.0280% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 23.29 +/- 3.84 0.000% * 0.0439% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 23.27 +/- 3.37 0.000% * 0.0417% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 28.74 +/- 5.98 0.000% * 0.0563% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.105, support = 2.89, residual support = 23.8: O HB3 LYS+ 60 - HD3 LYS+ 60 3.07 +/- 0.64 94.402% * 98.3151% (0.11 10.0 2.89 23.82) = 99.987% kept HD3 LYS+ 44 - HD3 LYS+ 60 12.33 +/- 3.84 3.496% * 0.2262% (0.24 1.0 0.02 0.02) = 0.009% QB ALA 42 - HD3 LYS+ 60 11.57 +/- 4.04 1.444% * 0.2074% (0.22 1.0 0.02 0.02) = 0.003% HG3 LYS+ 55 - HD3 LYS+ 60 11.49 +/- 2.26 0.219% * 0.1547% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 LYS+ 60 13.75 +/- 5.66 0.329% * 0.0898% (0.10 1.0 0.02 0.79) = 0.000% HD3 LYS+ 113 - HD3 LYS+ 60 22.20 +/- 8.23 0.040% * 0.1643% (0.18 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HD3 LYS+ 60 14.55 +/- 3.78 0.025% * 0.2208% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 60 16.78 +/- 5.78 0.030% * 0.0932% (0.10 1.0 0.02 0.02) = 0.000% QB ALA 37 - HD3 LYS+ 60 17.47 +/- 4.47 0.007% * 0.2208% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HD3 LYS+ 60 27.91 +/- 7.61 0.006% * 0.2262% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 90 - HD3 LYS+ 60 23.31 +/- 5.52 0.003% * 0.0816% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2474 (1.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 1.04, residual support = 18.5: HG3 PRO 59 - HD3 LYS+ 60 5.01 +/- 1.05 80.284% * 93.6304% (0.26 1.05 18.50) = 99.763% kept HB3 LYS+ 66 - HD3 LYS+ 60 10.15 +/- 4.20 14.797% * 1.0340% (0.15 0.02 0.19) = 0.203% QB ALA 33 - HD3 LYS+ 60 15.16 +/- 4.49 3.811% * 0.4066% (0.06 0.02 0.02) = 0.021% HG LEU 74 - HD3 LYS+ 60 16.78 +/- 5.78 0.304% * 1.8066% (0.26 0.02 0.02) = 0.007% HB2 LEU 74 - HD3 LYS+ 60 17.95 +/- 5.83 0.200% * 1.1077% (0.16 0.02 0.02) = 0.003% HG3 LYS+ 32 - HD3 LYS+ 60 14.79 +/- 3.86 0.325% * 0.4066% (0.06 0.02 0.02) = 0.002% HD3 LYS+ 111 - HD3 LYS+ 60 26.45 +/- 8.10 0.236% * 0.2818% (0.04 0.02 0.02) = 0.001% QG2 THR 106 - HD3 LYS+ 60 21.29 +/- 5.45 0.044% * 1.3262% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 11 chemical-shift based assignments, quality = 0.0995, support = 0.388, residual support = 0.103: QG2 VAL 62 - HD3 LYS+ 60 8.72 +/- 0.93 25.623% * 25.7928% (0.11 0.45 0.15) = 39.300% kept QG2 ILE 29 - HD3 LYS+ 60 9.49 +/- 3.09 20.772% * 18.3370% (0.10 0.36 0.10) = 22.650% kept HG12 ILE 29 - HD3 LYS+ 60 11.40 +/- 3.64 13.505% * 23.5609% (0.11 0.40 0.10) = 18.920% kept HG3 LYS+ 63 - HD3 LYS+ 60 10.76 +/- 1.80 13.513% * 13.1497% (0.08 0.31 0.02) = 10.566% kept QG2 VAL 99 - HD3 LYS+ 60 12.76 +/- 5.11 9.760% * 13.2326% (0.09 0.27 0.02) = 7.680% kept HG12 ILE 68 - HD3 LYS+ 60 13.42 +/- 4.22 7.284% * 1.0292% (0.10 0.02 0.02) = 0.446% QG1 VAL 105 - HD3 LYS+ 60 19.81 +/- 5.16 1.923% * 1.4141% (0.13 0.02 0.02) = 0.162% QG2 VAL 73 - HD3 LYS+ 60 16.18 +/- 4.29 1.928% * 0.9168% (0.09 0.02 0.02) = 0.105% HG LEU 74 - HD3 LYS+ 60 16.78 +/- 5.78 1.477% * 0.9309% (0.09 0.02 0.02) = 0.082% HG13 ILE 68 - HD3 LYS+ 60 13.55 +/- 4.28 3.734% * 0.2187% (0.02 0.02 0.02) = 0.049% QD1 LEU 17 - HD3 LYS+ 60 17.59 +/- 4.34 0.481% * 1.4173% (0.13 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 12 structures by 1.40 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 14 chemical-shift based assignments, quality = 0.205, support = 1.1, residual support = 1.69: QG1 VAL 40 - HB THR 38 5.06 +/- 1.32 72.509% * 27.7308% (0.13 1.27 2.10) = 80.320% kept QD1 LEU 67 - HB THR 38 10.73 +/- 3.62 10.727% * 37.6222% (0.52 0.43 0.02) = 16.121% kept HG13 ILE 68 - HB THR 38 10.65 +/- 2.77 3.084% * 23.3601% (0.53 0.27 0.02) = 2.878% kept QG2 VAL 87 - HB THR 38 20.05 +/- 4.75 4.325% * 1.7458% (0.52 0.02 0.02) = 0.302% QG2 VAL 73 - HB THR 38 12.60 +/- 3.54 4.381% * 1.0613% (0.32 0.02 0.02) = 0.186% QG2 VAL 99 - HB THR 38 15.38 +/- 4.23 1.620% * 0.9906% (0.30 0.02 0.02) = 0.064% QG1 VAL 80 - HB THR 38 17.91 +/- 5.04 1.295% * 1.0613% (0.32 0.02 0.02) = 0.055% QG1 VAL 47 - HB THR 38 12.92 +/- 2.31 0.642% * 1.6886% (0.51 0.02 0.02) = 0.043% QG2 VAL 47 - HB THR 38 13.22 +/- 2.70 0.659% * 0.5400% (0.16 0.02 0.02) = 0.014% HG LEU 74 - HB THR 38 15.10 +/- 3.10 0.174% * 1.0033% (0.30 0.02 0.02) = 0.007% QD1 LEU 17 - HB THR 38 15.36 +/- 3.75 0.483% * 0.2700% (0.08 0.02 0.02) = 0.005% QG2 VAL 105 - HB THR 38 18.92 +/- 4.23 0.058% * 1.6552% (0.50 0.02 0.02) = 0.004% QG1 VAL 122 - HB THR 38 23.17 +/- 5.65 0.027% * 0.7845% (0.24 0.02 0.02) = 0.001% QG2 VAL 125 - HB THR 38 23.28 +/- 5.66 0.017% * 0.4865% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.11 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.533, support = 0.896, residual support = 2.39: HA ILE 68 - HG13 ILE 19 8.67 +/- 3.41 60.017% * 98.5617% (0.54 0.90 2.18) = 99.037% kept HA PHE 34 - HG13 ILE 19 9.55 +/- 2.00 39.983% * 1.4383% (0.35 0.02 24.12) = 0.963% kept Distance limit 5.50 A violated in 12 structures by 1.97 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 2.94, residual support = 45.6: O HA ILE 68 - HG13 ILE 68 3.01 +/- 0.64 49.138% * 51.2364% (0.41 10.0 3.04 45.58) = 53.436% kept O HA ILE 68 - HG12 ILE 68 3.06 +/- 0.58 45.068% * 48.6767% (0.39 10.0 2.82 45.58) = 46.561% kept HA ILE 68 - QD1 LEU 67 4.93 +/- 1.03 4.932% * 0.0233% (0.19 1.0 0.02 51.52) = 0.002% HA PHE 34 - QD1 LEU 67 11.88 +/- 3.51 0.795% * 0.0120% (0.10 1.0 0.02 0.02) = 0.000% HA PHE 34 - HG13 ILE 68 10.84 +/- 2.35 0.039% * 0.0265% (0.21 1.0 0.02 0.02) = 0.000% HA PHE 34 - HG12 ILE 68 11.50 +/- 2.42 0.027% * 0.0252% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2495 (1.67, 0.68, 28.31 ppm): 6 chemical-shift based assignments, quality = 0.389, support = 1.43, residual support = 5.27: HB3 MET 97 - HG12 ILE 19 7.26 +/- 3.51 52.087% * 39.1397% (0.22 1.00 1.88 8.17) = 61.904% kept HB VAL 99 - HG12 ILE 19 9.17 +/- 3.72 27.166% * 45.4612% (0.68 1.00 0.70 0.57) = 37.501% kept HB3 MET 126 - HG12 ILE 19 15.91 +/- 7.33 9.510% * 1.3792% (0.72 1.00 0.02 0.02) = 0.398% HG3 ARG+ 84 - HG12 ILE 19 13.76 +/- 2.86 5.236% * 0.7272% (0.38 1.00 0.02 0.02) = 0.116% HB3 ARG+ 22 - HG12 ILE 19 11.12 +/- 1.68 5.948% * 0.3326% (0.17 1.00 0.02 0.02) = 0.060% T HD3 LYS+ 55 - HG12 ILE 19 20.22 +/- 3.07 0.054% * 12.9601% (0.68 10.00 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 4 structures by 1.15 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.298, support = 1.02, residual support = 1.05: QG2 THR 39 - HG13 ILE 68 8.09 +/- 3.23 4.153% * 17.7957% (0.54 1.11 1.34) = 18.790% kept QG2 THR 39 - HG12 ILE 68 8.29 +/- 3.14 4.356% * 15.2970% (0.46 1.12 1.34) = 16.942% kept HG13 ILE 19 - HG13 ILE 68 8.05 +/- 4.22 16.450% * 3.7749% (0.10 1.28 2.18) = 15.788% kept QB ALA 42 - HG13 ILE 68 6.50 +/- 2.60 10.550% * 3.4950% (0.16 0.74 0.11) = 9.374% kept QG2 THR 39 - QD1 LEU 67 7.75 +/- 3.02 4.881% * 5.8155% (0.15 1.28 0.02) = 7.217% kept HG13 ILE 19 - HG12 ILE 68 8.33 +/- 3.79 5.789% * 4.1864% (0.09 1.65 2.18) = 6.162% kept QB ALA 42 - HG12 ILE 68 6.58 +/- 2.59 10.032% * 1.8837% (0.14 0.47 0.11) = 4.805% kept HD3 LYS+ 20 - HG13 ILE 68 10.16 +/- 3.67 1.339% * 9.2598% (0.44 0.72 0.21) = 3.152% kept HG LEU 74 - HG13 ILE 68 10.48 +/- 3.97 1.413% * 8.4570% (0.27 1.06 0.76) = 3.039% kept HB2 LYS+ 20 - HG13 ILE 68 10.05 +/- 3.63 2.626% * 4.0042% (0.56 0.24 0.21) = 2.674% kept QB ALA 42 - QD1 LEU 67 6.73 +/- 2.69 10.456% * 0.8070% (0.05 0.60 0.02) = 2.145% kept HD3 LYS+ 20 - HG12 ILE 68 9.99 +/- 3.58 1.438% * 5.2616% (0.37 0.48 0.21) = 1.924% kept HB3 LYS+ 20 - HG13 ILE 68 9.98 +/- 3.58 2.237% * 3.1219% (0.44 0.24 0.21) = 1.776% kept HG LEU 74 - HG12 ILE 68 10.50 +/- 3.75 0.933% * 7.2518% (0.23 1.06 0.76) = 1.719% kept QG2 THR 38 - QD1 LEU 67 8.28 +/- 3.12 6.139% * 0.9392% (0.04 0.88 0.02) = 1.466% kept HB3 LYS+ 20 - HG12 ILE 68 9.89 +/- 3.56 2.198% * 1.3683% (0.37 0.12 0.21) = 0.765% kept HB2 LYS+ 20 - HG12 ILE 68 9.99 +/- 3.40 1.624% * 1.7550% (0.48 0.12 0.21) = 0.725% kept HG LEU 74 - QD1 LEU 67 11.41 +/- 2.89 0.931% * 2.9807% (0.08 1.31 2.74) = 0.706% kept QB ALA 37 - QD1 LEU 67 10.84 +/- 3.44 3.120% * 0.5242% (0.04 0.49 0.02) = 0.416% QG2 THR 38 - HG12 ILE 68 8.54 +/- 2.29 2.616% * 0.2986% (0.11 0.09 0.02) = 0.199% QG2 THR 38 - HG13 ILE 68 8.10 +/- 1.99 1.391% * 0.3552% (0.13 0.09 0.02) = 0.126% QB ALA 91 - HG12 ILE 68 11.92 +/- 3.09 1.440% * 0.0988% (0.17 0.02 0.02) = 0.036% QB ALA 91 - HG13 ILE 68 11.88 +/- 2.98 0.406% * 0.1152% (0.19 0.02 0.02) = 0.012% HD3 LYS+ 20 - QD1 LEU 67 11.13 +/- 2.25 0.338% * 0.0735% (0.12 0.02 0.02) = 0.006% HG3 ARG+ 22 - QD1 LEU 67 13.56 +/- 3.60 1.264% * 0.0190% (0.03 0.02 0.02) = 0.006% HB2 LYS+ 20 - QD1 LEU 67 11.29 +/- 2.04 0.251% * 0.0943% (0.16 0.02 0.02) = 0.006% HG2 LYS+ 78 - QD1 LEU 67 16.47 +/- 4.46 0.264% * 0.0770% (0.13 0.02 0.02) = 0.005% HB3 LYS+ 20 - QD1 LEU 67 11.18 +/- 1.88 0.250% * 0.0735% (0.12 0.02 0.02) = 0.005% HG3 ARG+ 22 - HG12 ILE 68 13.76 +/- 3.56 0.198% * 0.0573% (0.10 0.02 0.02) = 0.003% QB ALA 37 - HG13 ILE 68 11.17 +/- 2.66 0.143% * 0.0752% (0.13 0.02 0.02) = 0.003% HG3 ARG+ 22 - HG13 ILE 68 13.99 +/- 3.62 0.149% * 0.0668% (0.11 0.02 0.02) = 0.003% QB ALA 37 - HG12 ILE 68 11.55 +/- 2.60 0.115% * 0.0645% (0.11 0.02 0.02) = 0.002% QB ALA 91 - QD1 LEU 67 11.92 +/- 2.26 0.193% * 0.0328% (0.06 0.02 0.02) = 0.002% HG2 LYS+ 78 - HG13 ILE 68 18.15 +/- 3.99 0.020% * 0.2704% (0.46 0.02 0.02) = 0.001% HG13 ILE 19 - QD1 LEU 67 10.35 +/- 2.37 0.281% * 0.0168% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 78 - HG12 ILE 68 18.20 +/- 3.91 0.017% * 0.2319% (0.39 0.02 0.02) = 0.001% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 13 chemical-shift based assignments, quality = 0.214, support = 2.18, residual support = 1.84: HG LEU 74 - HG13 ILE 19 6.67 +/- 2.35 18.426% * 52.5397% (0.17 3.55 2.22) = 45.362% kept HG13 ILE 68 - HG13 ILE 19 8.05 +/- 4.22 25.076% * 27.4482% (0.25 1.28 2.18) = 32.251% kept QG2 VAL 73 - HG13 ILE 19 6.01 +/- 2.66 27.993% * 16.1667% (0.26 0.73 0.36) = 21.205% kept QD1 LEU 17 - HG13 ILE 19 7.27 +/- 2.09 13.804% * 1.4161% (0.11 0.15 5.45) = 0.916% kept QG2 VAL 99 - HG13 ILE 19 8.45 +/- 3.15 9.063% * 0.4301% (0.25 0.02 0.57) = 0.183% QG2 VAL 105 - HG13 ILE 19 11.37 +/- 2.64 2.698% * 0.3406% (0.20 0.02 0.02) = 0.043% QG1 VAL 47 - HG13 ILE 19 10.87 +/- 3.16 0.974% * 0.3600% (0.21 0.02 0.02) = 0.016% QD1 LEU 67 - HG13 ILE 19 10.35 +/- 2.37 0.719% * 0.3970% (0.23 0.02 0.02) = 0.013% QG1 VAL 105 - HG13 ILE 19 12.52 +/- 2.58 0.462% * 0.1691% (0.10 0.02 0.02) = 0.004% QG2 VAL 87 - HG13 ILE 19 11.97 +/- 2.08 0.184% * 0.4142% (0.24 0.02 0.02) = 0.004% QG1 VAL 80 - HG13 ILE 19 12.47 +/- 2.70 0.311% * 0.1530% (0.09 0.02 0.02) = 0.002% HG12 ILE 29 - HG13 ILE 19 11.37 +/- 1.66 0.246% * 0.0671% (0.04 0.02 0.02) = 0.001% QG1 VAL 122 - HG13 ILE 19 15.80 +/- 2.49 0.044% * 0.0981% (0.06 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 1 structures by 0.16 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) kept QD1 LEU 67 - QD1 LEU 67 (0.09) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 21 chemical-shift based assignments, quality = 0.513, support = 4.73, residual support = 45.6: O QD1 ILE 68 - HG13 ILE 68 2.14 +/- 0.01 43.542% * 55.5566% (0.57 10.0 5.17 45.58) = 56.395% kept O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 43.496% * 42.9980% (0.44 10.0 4.16 45.58) = 43.600% kept QG2 VAL 40 - QD1 LEU 67 7.01 +/- 2.53 6.309% * 0.0174% (0.18 1.0 0.02 0.02) = 0.003% HG LEU 74 - HG13 ILE 68 10.48 +/- 3.97 0.068% * 0.5006% (0.10 1.0 1.06 0.76) = 0.001% QG2 ILE 48 - QD1 LEU 67 6.67 +/- 2.38 3.430% * 0.0087% (0.09 1.0 0.02 7.96) = 0.001% HG3 LYS+ 44 - HG13 ILE 68 8.95 +/- 2.00 2.240% * 0.0098% (0.10 1.0 0.02 10.01) = 0.001% HG LEU 74 - HG12 ILE 68 10.50 +/- 3.75 0.031% * 0.3875% (0.08 1.0 1.06 0.76) = 0.000% HG3 LYS+ 66 - HG13 ILE 68 8.10 +/- 2.07 0.076% * 0.0483% (0.49 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - QD1 LEU 67 5.76 +/- 0.86 0.177% * 0.0193% (0.20 1.0 0.02 51.52) = 0.000% HG LEU 74 - QD1 LEU 67 11.41 +/- 2.89 0.013% * 0.2156% (0.03 1.0 1.31 2.74) = 0.000% HG3 LYS+ 66 - QD1 LEU 67 6.46 +/- 1.08 0.158% * 0.0168% (0.17 1.0 0.02 9.04) = 0.000% HG3 LYS+ 66 - HG12 ILE 68 7.87 +/- 1.58 0.056% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 68 7.95 +/- 1.50 0.030% * 0.0499% (0.51 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 9.15 +/- 2.10 0.160% * 0.0075% (0.08 1.0 0.02 10.01) = 0.000% QG2 VAL 40 - HG12 ILE 68 8.26 +/- 1.50 0.023% * 0.0386% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - QD1 LEU 67 7.46 +/- 2.02 0.145% * 0.0034% (0.03 1.0 0.02 2.72) = 0.000% QG2 ILE 48 - HG13 ILE 68 8.75 +/- 1.49 0.018% * 0.0250% (0.26 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 8.71 +/- 1.63 0.020% * 0.0193% (0.20 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 68 13.18 +/- 3.03 0.002% * 0.0190% (0.19 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 12.98 +/- 2.84 0.002% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 67 13.01 +/- 3.23 0.004% * 0.0066% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.2, support = 1.66, residual support = 6.37: QG2 VAL 94 - HB THR 96 5.58 +/- 1.47 43.252% * 26.7629% (0.19 1.45 8.98) = 49.309% kept QD1 ILE 19 - HB THR 96 7.45 +/- 3.63 22.632% * 44.2192% (0.22 2.00 3.95) = 42.631% kept HG12 ILE 19 - HB THR 96 9.48 +/- 3.97 6.628% * 23.2629% (0.17 1.38 3.95) = 6.568% kept QD1 ILE 68 - HB THR 96 7.98 +/- 3.03 22.734% * 1.3959% (0.15 0.09 0.02) = 1.352% kept HG2 PRO 59 - HB THR 96 18.26 +/- 5.46 2.134% * 0.9104% (0.46 0.02 0.02) = 0.083% HG LEU 67 - HB THR 96 12.78 +/- 3.63 0.446% * 0.8845% (0.45 0.02 0.02) = 0.017% QG2 ILE 101 - HB THR 96 12.84 +/- 1.65 0.353% * 0.9775% (0.49 0.02 0.02) = 0.015% QG2 VAL 40 - HB THR 96 12.60 +/- 2.83 0.549% * 0.5189% (0.26 0.02 0.02) = 0.012% QG2 ILE 48 - HB THR 96 13.85 +/- 3.04 0.189% * 0.9329% (0.47 0.02 0.02) = 0.007% HG LEU 74 - HB THR 96 10.57 +/- 2.62 1.082% * 0.1347% (0.07 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 8 chemical-shift based assignments, quality = 0.307, support = 0.58, residual support = 0.826: HG2 PRO 59 - HD3 LYS+ 55 8.95 +/- 3.88 45.923% * 74.9818% (0.30 0.60 0.85) = 96.506% kept QG1 VAL 62 - HD3 LYS+ 55 10.61 +/- 3.00 19.979% * 4.4626% (0.54 0.02 0.24) = 2.499% kept QG2 ILE 48 - HD3 LYS+ 55 9.38 +/- 2.87 30.667% * 0.7542% (0.09 0.02 0.02) = 0.648% kept QD1 ILE 19 - HD3 LYS+ 55 16.72 +/- 2.48 1.042% * 5.1446% (0.63 0.02 0.02) = 0.150% HG LEU 67 - HD3 LYS+ 55 18.47 +/- 3.77 0.907% * 2.7127% (0.33 0.02 0.02) = 0.069% QG2 VAL 94 - HD3 LYS+ 55 19.60 +/- 3.20 0.387% * 5.3784% (0.65 0.02 0.02) = 0.058% HG12 ILE 19 - HD3 LYS+ 55 20.22 +/- 3.07 0.289% * 5.4627% (0.66 0.02 0.02) = 0.044% QG2 ILE 101 - HD3 LYS+ 55 17.25 +/- 4.57 0.806% * 1.1029% (0.13 0.02 0.02) = 0.025% Distance limit 5.21 A violated in 9 structures by 1.78 A, kept. Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.41) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.39, support = 4.42, residual support = 29.6: O QG2 ILE 19 - HG12 ILE 19 2.73 +/- 0.36 100.000% *100.0000% (0.39 10.0 4.42 29.55) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.286, support = 3.44, residual support = 11.7: O HN THR 96 - HB THR 96 2.82 +/- 0.43 83.005% * 96.4052% (0.29 10.0 3.45 11.75) = 99.309% kept HN MET 97 - HB THR 96 4.19 +/- 0.57 16.451% * 3.3796% (0.12 1.0 1.69 4.57) = 0.690% kept HN PHE 21 - HB THR 96 12.10 +/- 3.80 0.382% * 0.0971% (0.29 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB THR 96 13.82 +/- 4.18 0.095% * 0.0939% (0.28 1.0 0.02 0.02) = 0.000% HN LEU 17 - HB THR 96 13.85 +/- 3.43 0.067% * 0.0243% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.69, residual support = 4.57: HA MET 97 - HB THR 96 5.46 +/- 0.40 99.018% * 97.6651% (0.28 0.69 4.57) = 99.993% kept HA ASN 89 - HB THR 96 14.40 +/- 2.54 0.946% * 0.6744% (0.07 0.02 0.02) = 0.007% HA GLU- 107 - HB THR 96 22.01 +/- 3.00 0.036% * 1.6604% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.31) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 20 chemical-shift based assignments, quality = 0.13, support = 5.6, residual support = 48.8: O HB2 LEU 67 - QD2 LEU 67 2.91 +/- 0.39 36.347% * 85.9813% (0.14 10.0 6.15 52.40) = 88.573% kept O HB ILE 100 - HG12 ILE 100 2.74 +/- 0.27 53.483% * 7.1795% (0.02 10.0 1.39 22.29) = 10.883% kept HB3 MET 97 - QD2 LEU 67 8.34 +/- 2.81 4.054% * 4.6412% (0.87 1.0 0.17 0.02) = 0.533% kept HB3 ARG+ 22 - QD2 LEU 67 11.59 +/- 3.34 0.236% * 0.5144% (0.83 1.0 0.02 0.02) = 0.003% HB3 MET 126 - HG12 ILE 100 14.38 +/- 8.74 2.721% * 0.0433% (0.07 1.0 0.02 0.02) = 0.003% HB3 MET 97 - HG12 ILE 100 8.09 +/- 2.33 0.684% * 0.0646% (0.10 1.0 0.02 0.54) = 0.001% HB VAL 99 - QD2 LEU 67 11.21 +/- 3.47 0.445% * 0.0976% (0.16 1.0 0.02 0.02) = 0.001% HG LEU 23 - QD2 LEU 67 12.20 +/- 3.32 0.220% * 0.1103% (0.18 1.0 0.02 0.02) = 0.001% HB VAL 99 - HG12 ILE 100 5.99 +/- 1.14 1.277% * 0.0117% (0.02 1.0 0.02 15.08) = 0.000% HB3 ARG+ 22 - HG12 ILE 100 9.24 +/- 2.83 0.190% * 0.0618% (0.10 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 67 13.58 +/- 4.22 0.034% * 0.0860% (0.14 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD2 LEU 67 15.95 +/- 3.58 0.004% * 0.5523% (0.90 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HG12 ILE 100 7.59 +/- 1.11 0.204% * 0.0103% (0.02 1.0 0.02 13.32) = 0.000% HB ILE 100 - QD2 LEU 67 12.26 +/- 3.25 0.019% * 0.0860% (0.14 1.0 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 67 19.23 +/- 6.82 0.003% * 0.3605% (0.58 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 100 13.93 +/- 4.10 0.010% * 0.0663% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 100 11.84 +/- 3.08 0.030% * 0.0132% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - QD2 LEU 67 15.61 +/- 3.07 0.004% * 0.0976% (0.16 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 100 17.84 +/- 4.30 0.030% * 0.0117% (0.02 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HG12 ILE 100 14.51 +/- 3.16 0.005% * 0.0103% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2524 (1.23, 1.40, 27.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2525 (1.22, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2526 (1.21, 0.80, 27.93 ppm): 4 chemical-shift based assignments, quality = 0.494, support = 3.58, residual support = 26.4: HB ILE 68 - QD2 LEU 67 4.71 +/- 0.77 64.390% * 5.8243% (0.20 1.00 5.20 51.52) = 46.811% kept T HG LEU 74 - QD2 LEU 67 10.03 +/- 2.79 4.011% * 92.3748% (0.84 10.00 2.02 2.74) = 46.247% kept HG LEU 74 - HG12 ILE 100 7.40 +/- 3.48 31.364% * 1.7731% (0.10 1.00 3.10 14.12) = 6.941% kept T HB ILE 68 - HG12 ILE 100 12.50 +/- 1.83 0.235% * 0.0278% (0.03 10.00 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2528 (0.83, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 2.11, residual support = 33.9: QG2 ILE 68 - QD2 LEU 67 4.45 +/- 0.58 63.496% * 45.7472% (0.13 3.12 51.52) = 59.461% kept QD2 LEU 43 - QD2 LEU 67 5.33 +/- 1.40 36.504% * 54.2528% (0.80 0.63 8.15) = 40.539% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.501, support = 0.75, residual support = 3.72: QD1 LEU 74 - QD2 LEU 67 8.19 +/- 2.60 31.993% * 95.7723% (0.55 0.75 2.74) = 91.421% kept QD1 LEU 74 - HG12 ILE 100 6.13 +/- 2.57 68.007% * 4.2277% (0.02 0.75 14.12) = 8.579% kept Distance limit 5.50 A violated in 1 structures by 0.25 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 10 chemical-shift based assignments, quality = 0.0408, support = 7.32, residual support = 106.0: HN LEU 74 - HG LEU 74 3.58 +/- 0.94 81.107% * 55.6391% (0.04 7.49 115.60) = 89.525% kept HN GLU- 18 - HG LEU 74 6.66 +/- 2.92 13.785% * 38.2102% (0.04 5.93 24.37) = 10.449% kept HN GLY 92 - HG LEU 74 8.30 +/- 2.92 4.689% * 0.2318% (0.06 0.02 0.02) = 0.022% HN LYS+ 113 - HG LEU 74 12.52 +/- 2.92 0.278% * 0.2318% (0.06 0.02 0.02) = 0.001% HN LYS+ 113 - HG2 PRO 59 22.19 +/- 8.42 0.046% * 1.2800% (0.36 0.02 0.02) = 0.001% HN GLU- 107 - HG2 PRO 59 25.10 +/- 7.44 0.016% * 1.3501% (0.38 0.02 0.02) = 0.000% HN GLU- 18 - HG2 PRO 59 19.20 +/- 4.60 0.026% * 0.7119% (0.20 0.02 0.02) = 0.000% HN LEU 74 - HG2 PRO 59 18.86 +/- 4.67 0.019% * 0.8207% (0.23 0.02 0.02) = 0.000% HN GLY 92 - HG2 PRO 59 21.79 +/- 4.75 0.006% * 1.2800% (0.36 0.02 0.02) = 0.000% HN GLU- 107 - HG LEU 74 15.98 +/- 2.87 0.027% * 0.2445% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 24 chemical-shift based assignments, quality = 0.249, support = 4.93, residual support = 30.5: O HA PRO 86 - HG3 PRO 86 3.92 +/- 0.05 81.269% * 82.0550% (0.25 10.0 4.92 31.01) = 97.800% kept HA ASN 89 - HG3 PRO 86 6.30 +/- 1.07 9.292% * 16.0577% (0.19 1.0 5.12 10.03) = 2.188% kept HA ALA 103 - HG3 PRO 86 7.87 +/- 2.10 5.130% * 0.0907% (0.28 1.0 0.02 0.02) = 0.007% HA GLU- 50 - HG3 ARG+ 53 8.56 +/- 1.38 1.201% * 0.0893% (0.27 1.0 0.02 0.02) = 0.002% HA ILE 101 - HG3 PRO 86 10.67 +/- 2.50 1.302% * 0.0713% (0.22 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 ARG+ 53 18.95 +/- 5.98 1.015% * 0.0637% (0.19 1.0 0.02 0.02) = 0.001% HA VAL 73 - HG3 PRO 86 12.33 +/- 2.28 0.189% * 0.0563% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 100 - HG3 PRO 86 12.94 +/- 2.52 0.130% * 0.0751% (0.23 1.0 0.02 0.02) = 0.000% HA ILE 100 - HG3 ARG+ 53 19.45 +/- 5.72 0.057% * 0.1297% (0.40 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 PRO 86 13.44 +/- 2.97 0.115% * 0.0596% (0.18 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 PRO 86 13.33 +/- 3.57 0.150% * 0.0404% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 PRO 86 15.90 +/- 2.82 0.035% * 0.0881% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG3 ARG+ 53 21.04 +/- 5.87 0.016% * 0.1232% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 ARG+ 53 19.58 +/- 4.00 0.011% * 0.1522% (0.46 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG3 PRO 86 14.78 +/- 1.98 0.039% * 0.0369% (0.11 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 PRO 86 16.11 +/- 2.45 0.027% * 0.0303% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 103 - HG3 ARG+ 53 24.60 +/- 5.83 0.005% * 0.1566% (0.48 1.0 0.02 0.02) = 0.000% HA PRO 86 - HG3 ARG+ 53 28.40 +/- 5.70 0.003% * 0.1417% (0.43 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 ARG+ 53 24.53 +/- 4.49 0.003% * 0.1083% (0.33 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 ARG+ 53 26.75 +/- 5.72 0.003% * 0.1029% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 ARG+ 53 24.72 +/- 3.67 0.002% * 0.0973% (0.30 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 ARG+ 53 29.33 +/- 7.47 0.002% * 0.0698% (0.21 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 ARG+ 53 27.78 +/- 5.62 0.002% * 0.0524% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG3 PRO 86 25.15 +/- 3.82 0.002% * 0.0517% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2534 (4.29, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2535 (4.30, 1.68, 27.61 ppm): 12 chemical-shift based assignments, quality = 0.266, support = 1.32, residual support = 9.06: HA SER 85 - HG3 ARG+ 84 5.84 +/- 0.73 67.103% * 7.0178% (0.13 1.21 13.88) = 63.677% kept HA ASN 89 - HG3 ARG+ 84 10.33 +/- 1.47 2.832% * 52.9816% (0.55 2.11 1.06) = 20.287% kept HA VAL 73 - HG3 ARG+ 84 11.59 +/- 2.53 2.284% * 27.4818% (0.51 1.17 0.02) = 8.487% kept HA LEU 90 - HG3 ARG+ 84 10.93 +/- 2.37 4.455% * 9.8238% (0.51 0.42 0.02) = 5.918% kept HA ALA 91 - HG3 ARG+ 84 11.52 +/- 3.64 12.612% * 0.6370% (0.14 0.10 0.02) = 1.086% kept HA THR 106 - HG3 ARG+ 84 14.64 +/- 3.54 4.690% * 0.3788% (0.41 0.02 0.02) = 0.240% HA PRO 112 - HG3 ARG+ 84 13.18 +/- 4.14 4.271% * 0.3080% (0.33 0.02 0.62) = 0.178% HA PRO 104 - HG3 ARG+ 84 12.03 +/- 2.76 1.475% * 0.5803% (0.63 0.02 0.02) = 0.116% HA ILE 29 - HG3 ARG+ 84 18.46 +/- 3.60 0.138% * 0.4688% (0.51 0.02 0.02) = 0.009% HD3 PRO 59 - HG3 ARG+ 84 24.50 +/- 5.93 0.106% * 0.1159% (0.13 0.02 0.02) = 0.002% HA VAL 65 - HG3 ARG+ 84 24.17 +/- 4.58 0.027% * 0.0903% (0.10 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 28.93 +/- 4.50 0.007% * 0.1159% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.26 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 13 chemical-shift based assignments, quality = 0.426, support = 5.02, residual support = 53.2: HA ASN 89 - HG2 PRO 104 4.62 +/- 1.18 64.419% * 97.7810% (0.43 5.02 53.28) = 99.921% kept HD2 PRO 116 - HG2 PRO 104 10.30 +/- 3.02 7.476% * 0.2020% (0.22 0.02 0.02) = 0.024% HD2 PRO 86 - HG2 PRO 104 7.70 +/- 1.52 5.895% * 0.2349% (0.26 0.02 0.02) = 0.022% HB2 SER 85 - HG2 PRO 104 6.82 +/- 1.66 12.741% * 0.0821% (0.09 0.02 0.02) = 0.017% HA LEU 74 - HG2 PRO 104 10.52 +/- 3.09 3.420% * 0.0821% (0.09 0.02 0.02) = 0.004% HA THR 96 - HG2 PRO 104 14.53 +/- 3.61 0.816% * 0.3171% (0.35 0.02 0.02) = 0.004% HA VAL 125 - HG2 PRO 104 12.90 +/- 5.19 1.023% * 0.1706% (0.19 0.02 0.02) = 0.003% HB3 CYS 121 - HG2 PRO 104 10.54 +/- 3.11 2.945% * 0.0562% (0.06 0.02 1.19) = 0.003% HB THR 96 - HG2 PRO 104 15.63 +/- 3.86 0.999% * 0.1035% (0.11 0.02 0.02) = 0.002% HB2 SER 77 - HG2 PRO 104 16.01 +/- 3.41 0.105% * 0.3466% (0.38 0.02 0.02) = 0.001% HB3 SER 77 - HG2 PRO 104 15.79 +/- 3.38 0.103% * 0.1654% (0.18 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 PRO 104 18.32 +/- 4.21 0.035% * 0.3317% (0.36 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 104 20.16 +/- 3.74 0.022% * 0.1267% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 2537 (3.84, 2.02, 27.60 ppm): 18 chemical-shift based assignments, quality = 0.185, support = 4.11, residual support = 30.9: O HD3 PRO 86 - HG2 PRO 86 2.55 +/- 0.28 49.893% * 49.3026% (0.21 10.0 1.00 3.31 31.01) = 62.486% kept O T HD3 PRO 86 - HG3 PRO 86 2.61 +/- 0.28 44.976% * 32.5158% (0.14 10.0 10.00 5.48 31.01) = 37.149% kept HA ASN 89 - HG2 PRO 86 6.22 +/- 1.18 1.104% * 9.4718% (0.20 1.0 1.00 3.98 10.03) = 0.266% HA ASN 89 - HG3 PRO 86 6.30 +/- 1.07 0.461% * 8.0329% (0.14 1.0 1.00 5.12 10.03) = 0.094% T HB3 SER 88 - HG3 PRO 86 6.68 +/- 1.42 0.433% * 0.1853% (0.08 1.0 10.00 0.02 6.54) = 0.002% T HD3 PRO 116 - HG2 PRO 86 6.75 +/- 1.21 0.405% * 0.1648% (0.07 1.0 10.00 0.02 12.72) = 0.002% T HD3 PRO 116 - HG3 PRO 86 6.68 +/- 1.34 0.374% * 0.1087% (0.05 1.0 10.00 0.02 12.72) = 0.001% HB3 SER 88 - HG2 PRO 86 6.54 +/- 1.90 0.714% * 0.0281% (0.12 1.0 1.00 0.02 6.54) = 0.001% HA VAL 87 - HG2 PRO 86 5.86 +/- 0.66 0.348% * 0.0220% (0.09 1.0 1.00 0.02 23.32) = 0.000% HA VAL 87 - HG3 PRO 86 5.98 +/- 0.67 0.322% * 0.0145% (0.06 1.0 1.00 0.02 23.32) = 0.000% HA2 GLY 92 - HG3 PRO 86 10.32 +/- 3.11 0.251% * 0.0171% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 86 5.99 +/- 0.61 0.301% * 0.0094% (0.04 1.0 1.00 0.02 4.93) = 0.000% HA2 GLY 92 - HG2 PRO 86 10.27 +/- 2.80 0.096% * 0.0260% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 86 6.02 +/- 0.63 0.320% * 0.0062% (0.03 1.0 1.00 0.02 4.93) = 0.000% HA LYS+ 44 - HG2 PRO 86 21.09 +/- 3.66 0.000% * 0.0293% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 PRO 86 21.19 +/- 3.56 0.000% * 0.0193% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 22.72 +/- 3.38 0.000% * 0.0279% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 86 22.83 +/- 3.43 0.000% * 0.0184% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.227, support = 6.08, residual support = 51.3: HA ASN 89 - HG3 PRO 104 4.28 +/- 1.06 74.176% * 80.8092% (0.23 6.18 53.28) = 95.530% kept HA ASN 89 - HG2 PRO 86 6.22 +/- 1.18 15.262% * 18.1976% (0.08 3.98 10.03) = 4.426% kept HD2 PRO 112 - HG3 PRO 104 10.22 +/- 3.04 5.792% * 0.3624% (0.32 0.02 0.02) = 0.033% HD2 PRO 112 - HG2 PRO 86 10.86 +/- 3.29 4.751% * 0.1267% (0.11 0.02 0.02) = 0.010% HA ILE 48 - HG3 PRO 104 20.29 +/- 3.23 0.014% * 0.3735% (0.33 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 22.72 +/- 3.38 0.005% * 0.1306% (0.12 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.06 A, kept. Peak 2539 (3.61, 1.93, 27.60 ppm): 5 chemical-shift based assignments, quality = 0.366, support = 1.0, residual support = 7.42: O HD2 PRO 112 - HG2 PRO 112 2.62 +/- 0.29 99.640% * 99.3468% (0.37 10.0 1.00 7.42) = 100.000% kept HA ASN 89 - HG2 PRO 112 11.36 +/- 2.95 0.139% * 0.2080% (0.38 1.0 0.02 0.02) = 0.000% HD2 PRO 104 - HG2 PRO 112 10.30 +/- 3.17 0.176% * 0.0976% (0.18 1.0 0.02 0.02) = 0.000% HD2 PRO 31 - HG2 PRO 112 16.28 +/- 4.07 0.044% * 0.0542% (0.10 1.0 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 112 22.48 +/- 5.83 0.001% * 0.2934% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 8 chemical-shift based assignments, quality = 0.0636, support = 3.54, residual support = 44.2: HA ASN 89 - HG LEU 90 5.72 +/- 0.84 70.582% * 77.6553% (0.07 1.00 3.66 46.50) = 94.549% kept HA ASN 89 - HG LEU 74 7.70 +/- 2.26 28.724% * 10.9744% (0.02 1.00 1.50 4.82) = 5.438% kept T HE3 LYS+ 63 - HG LEU 74 21.60 +/- 4.36 0.063% * 5.5405% (0.09 10.00 0.02 0.02) = 0.006% HA LEU 23 - HG LEU 74 14.92 +/- 2.40 0.398% * 0.5069% (0.08 1.00 0.02 0.02) = 0.003% HA LEU 23 - HG LEU 90 19.66 +/- 3.65 0.083% * 1.4707% (0.23 1.00 0.02 0.02) = 0.002% HD3 ARG+ 53 - HG LEU 74 22.32 +/- 4.74 0.131% * 0.5754% (0.09 1.00 0.02 0.02) = 0.001% HD3 ARG+ 53 - HG LEU 90 27.37 +/- 5.01 0.011% * 1.6693% (0.26 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG LEU 90 27.88 +/- 4.64 0.008% * 1.6075% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 2542 (3.18, 1.66, 27.58 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 2.01, residual support = 36.6: O HD3 ARG+ 84 - HG3 ARG+ 84 2.64 +/- 0.25 99.283% * 98.3352% (0.91 10.0 2.01 36.59) = 99.999% kept HA ASN 89 - HG3 ARG+ 84 10.33 +/- 1.47 0.045% * 1.5187% (0.13 1.0 2.11 1.06) = 0.001% HA ASN 89 - HG12 ILE 101 9.46 +/- 2.29 0.610% * 0.0023% (0.02 1.0 0.02 6.34) = 0.000% HD3 ARG+ 84 - HG12 ILE 101 14.65 +/- 3.68 0.031% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 18.24 +/- 4.20 0.005% * 0.0714% (0.66 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 19.10 +/- 5.53 0.006% * 0.0182% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 17.13 +/- 3.88 0.005% * 0.0116% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 101 17.74 +/- 5.14 0.012% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 24.91 +/- 5.18 0.001% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 19.26 +/- 3.92 0.002% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): 3 chemical-shift based assignments, quality = 0.326, support = 0.02, residual support = 0.02: HB2 PHE 34 - HG2 PRO 104 15.28 +/- 4.03 62.377% * 23.4693% (0.25 0.02 0.02) = 50.502% kept HA1 GLY 58 - HG2 PRO 104 20.87 +/- 4.52 24.445% * 37.8364% (0.40 0.02 0.02) = 31.907% kept HB3 ASP- 36 - HG2 PRO 104 19.87 +/- 4.83 13.179% * 38.6943% (0.41 0.02 0.02) = 17.592% kept Distance limit 5.50 A violated in 20 structures by 8.18 A, eliminated. Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 6 chemical-shift based assignments, quality = 0.761, support = 0.0199, residual support = 0.0199: HA1 GLY 58 - HG3 ARG+ 53 9.72 +/- 2.99 81.833% * 34.1863% (0.77 0.02 0.02) = 96.365% kept HB2 PHE 34 - HG3 ARG+ 53 23.24 +/- 3.71 2.004% * 22.6008% (0.51 0.02 0.02) = 1.560% kept HB3 ASP- 36 - HG3 ARG+ 53 26.97 +/- 3.51 0.697% * 34.9161% (0.79 0.02 0.02) = 0.838% kept HB2 PHE 34 - HG3 PRO 86 17.95 +/- 3.88 11.489% * 2.0448% (0.05 0.02 0.02) = 0.809% kept HA1 GLY 58 - HG3 PRO 86 23.57 +/- 4.35 2.425% * 3.0930% (0.07 0.02 0.02) = 0.258% HB3 ASP- 36 - HG3 PRO 86 22.34 +/- 4.54 1.551% * 3.1590% (0.07 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 18 structures by 3.79 A, eliminated. Peak unassigned. Peak 2551 (2.30, 2.02, 27.54 ppm): 10 chemical-shift based assignments, quality = 0.098, support = 5.36, residual support = 31.0: O HB2 PRO 86 - HG2 PRO 86 2.58 +/- 0.28 25.173% * 32.1922% (0.12 10.0 1.00 3.97 31.01) = 32.490% kept O HB2 PRO 86 - HG3 PRO 86 2.58 +/- 0.28 25.338% * 25.5459% (0.10 10.0 1.00 6.56 31.01) = 25.950% kept O HB3 PRO 86 - HG2 PRO 86 2.61 +/- 0.31 24.655% * 23.3764% (0.09 10.0 1.00 5.57 31.01) = 23.106% kept O HB3 PRO 86 - HG3 PRO 86 2.60 +/- 0.30 24.814% * 18.5501% (0.07 10.0 1.00 5.85 31.01) = 18.454% kept HB2 TYR 83 - HG2 PRO 86 10.04 +/- 1.29 0.009% * 0.0060% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 9.97 +/- 1.40 0.011% * 0.0047% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HG3 PRO 86 25.57 +/- 3.69 0.000% * 0.2606% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 PRO 86 23.61 +/- 4.13 0.000% * 0.0174% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 23.57 +/- 4.35 0.000% * 0.0138% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 PRO 86 25.58 +/- 3.67 0.000% * 0.0328% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.487, support = 2.26, residual support = 5.64: HB3 GLU- 75 - HG12 ILE 101 12.65 +/- 5.93 9.339% * 53.4558% (0.48 1.00 3.43 8.54) = 55.455% kept HG3 PRO 86 - HG3 ARG+ 84 8.28 +/- 2.10 14.381% * 17.0085% (0.45 1.00 1.18 2.77) = 27.169% kept T HB3 LYS+ 110 - HG12 ILE 101 11.70 +/- 5.61 18.410% * 4.9109% (0.76 10.00 0.02 1.47) = 10.042% kept HB3 GLU- 75 - HG3 ARG+ 84 11.21 +/- 2.47 2.599% * 9.8553% (0.28 1.00 1.08 0.02) = 2.845% kept T HB3 LYS+ 110 - HG3 ARG+ 84 14.74 +/- 4.22 7.012% * 2.8734% (0.45 10.00 0.02 0.02) = 2.238% kept HB2 PRO 112 - HG3 ARG+ 84 12.26 +/- 4.11 3.138% * 2.9349% (0.19 1.00 0.49 0.62) = 1.023% kept T HB2 LYS+ 44 - HG12 ILE 101 17.71 +/- 5.03 1.033% * 2.6359% (0.41 10.00 0.02 0.02) = 0.302% HB3 GLU- 107 - HG12 ILE 101 14.53 +/- 5.06 5.657% * 0.4493% (0.70 1.00 0.02 0.02) = 0.282% HB2 GLU- 18 - HG12 ILE 101 10.32 +/- 2.96 11.444% * 0.0773% (0.12 1.00 0.02 0.73) = 0.098% HG2 PRO 116 - HG12 ILE 101 13.72 +/- 3.63 4.345% * 0.1546% (0.24 1.00 0.02 0.02) = 0.075% HG2 PRO 116 - HG3 ARG+ 84 9.88 +/- 2.70 7.243% * 0.0905% (0.14 1.00 0.02 0.02) = 0.073% HB3 PRO 31 - HG3 ARG+ 84 16.38 +/- 4.16 4.042% * 0.1542% (0.24 1.00 0.02 0.02) = 0.069% HB3 PRO 31 - HG12 ILE 101 13.13 +/- 4.00 2.081% * 0.2636% (0.41 1.00 0.02 0.02) = 0.061% HG3 PRO 86 - HG12 ILE 101 12.40 +/- 3.20 1.053% * 0.4911% (0.76 1.00 0.02 0.02) = 0.057% HB2 GLU- 45 - HG12 ILE 101 18.42 +/- 5.16 1.275% * 0.4012% (0.62 1.00 0.02 0.02) = 0.057% HB3 GLU- 45 - HG12 ILE 101 18.58 +/- 4.74 1.069% * 0.3829% (0.60 1.00 0.02 0.02) = 0.045% HB3 GLU- 107 - HG3 ARG+ 84 18.15 +/- 4.11 1.286% * 0.2629% (0.41 1.00 0.02 0.02) = 0.038% HB2 PRO 112 - HG12 ILE 101 13.13 +/- 4.04 1.058% * 0.2060% (0.32 1.00 0.02 0.02) = 0.024% HB3 PRO 112 - HG3 ARG+ 84 12.99 +/- 4.11 1.604% * 0.1000% (0.16 1.00 0.02 0.62) = 0.018% HB3 PRO 112 - HG12 ILE 101 13.74 +/- 4.13 0.739% * 0.1709% (0.27 1.00 0.02 0.02) = 0.014% HB2 GLU- 18 - HG3 ARG+ 84 12.48 +/- 2.73 0.787% * 0.0452% (0.07 1.00 0.02 0.02) = 0.004% T HB2 LYS+ 44 - HG3 ARG+ 84 22.77 +/- 4.46 0.021% * 1.5423% (0.24 10.00 0.02 0.02) = 0.004% HB VAL 62 - HG12 ILE 101 20.32 +/- 5.33 0.062% * 0.4911% (0.76 1.00 0.02 0.02) = 0.003% HG3 ARG+ 53 - HG12 ILE 101 20.89 +/- 6.35 0.217% * 0.0877% (0.14 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HG12 ILE 101 20.42 +/- 4.54 0.065% * 0.0991% (0.15 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HG3 ARG+ 84 23.86 +/- 4.11 0.013% * 0.2347% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 24.15 +/- 3.92 0.012% * 0.2240% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 62 - HG3 ARG+ 84 26.69 +/- 3.75 0.004% * 0.2873% (0.45 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 ARG+ 84 25.98 +/- 4.67 0.007% * 0.0580% (0.09 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 ARG+ 84 28.94 +/- 5.65 0.003% * 0.0513% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 32 chemical-shift based assignments, quality = 0.167, support = 4.37, residual support = 15.9: HB2 GLU- 18 - HG LEU 74 6.94 +/- 2.88 14.580% * 21.8533% (0.11 1.00 6.15 24.37) = 46.490% kept HB3 GLU- 75 - HG LEU 74 6.49 +/- 1.06 4.373% * 39.1640% (0.23 1.00 5.38 17.69) = 24.992% kept T HB3 PRO 31 - HG LEU 74 9.70 +/- 3.08 6.211% * 14.7251% (0.29 10.00 0.16 0.02) = 13.345% kept HB VAL 105 - QB ALA 103 6.15 +/- 1.24 9.286% * 3.7997% (0.07 1.00 1.65 3.11) = 5.149% kept HB3 GLU- 75 - QB ALA 103 10.43 +/- 2.99 6.153% * 5.0468% (0.18 1.00 0.86 0.02) = 4.531% kept HB2 GLU- 18 - QB ALA 103 7.29 +/- 2.50 11.185% * 1.5588% (0.09 1.00 0.54 0.69) = 2.544% kept HG3 PRO 86 - QB ALA 103 5.92 +/- 2.37 11.197% * 1.1147% (0.28 1.00 0.12 0.02) = 1.821% kept HG2 PRO 86 - QB ALA 103 5.90 +/- 2.41 14.937% * 0.1983% (0.05 1.00 0.12 0.02) = 0.432% HB3 LYS+ 110 - QB ALA 103 8.80 +/- 2.39 5.473% * 0.2046% (0.32 1.00 0.02 0.02) = 0.163% HG2 PRO 116 - QB ALA 103 7.37 +/- 2.98 6.063% * 0.1005% (0.16 1.00 0.02 0.02) = 0.089% T HG3 PRO 86 - HG LEU 74 10.88 +/- 2.51 0.271% * 2.2168% (0.35 10.00 0.02 0.02) = 0.088% HB2 PRO 112 - QB ALA 103 8.55 +/- 3.21 3.374% * 0.1252% (0.20 1.00 0.02 0.02) = 0.062% T HB2 LYS+ 44 - HG LEU 74 14.88 +/- 4.24 0.226% * 1.8557% (0.29 10.00 0.02 0.02) = 0.061% T HB VAL 62 - HG LEU 74 19.49 +/- 4.14 0.174% * 2.2168% (0.35 10.00 0.02 0.02) = 0.056% HB3 PRO 112 - QB ALA 103 9.02 +/- 3.32 3.378% * 0.1086% (0.17 1.00 0.02 0.02) = 0.054% T HB3 LYS+ 110 - HG LEU 74 14.40 +/- 3.07 0.090% * 2.5329% (0.40 10.00 0.02 0.02) = 0.033% HB3 GLU- 45 - QB ALA 103 17.64 +/- 3.96 0.634% * 0.1906% (0.30 1.00 0.02 0.02) = 0.018% T HG2 PRO 86 - HG LEU 74 10.89 +/- 2.29 0.278% * 0.3943% (0.06 10.00 0.02 0.02) = 0.016% T HB VAL 105 - HG LEU 74 12.72 +/- 2.74 0.165% * 0.5690% (0.09 10.00 0.02 0.02) = 0.014% HB3 PRO 31 - QB ALA 103 11.09 +/- 3.04 0.386% * 0.1499% (0.23 1.00 0.02 0.02) = 0.008% HB2 PRO 112 - HG LEU 74 13.46 +/- 3.37 0.271% * 0.1550% (0.24 1.00 0.02 0.02) = 0.006% HB2 GLU- 45 - QB ALA 103 17.47 +/- 3.95 0.320% * 0.1252% (0.20 1.00 0.02 0.02) = 0.006% HB2 LYS+ 44 - QB ALA 103 16.76 +/- 3.19 0.223% * 0.1499% (0.23 1.00 0.02 0.02) = 0.005% HB3 GLU- 107 - QB ALA 103 10.92 +/- 1.25 0.157% * 0.2046% (0.32 1.00 0.02 0.02) = 0.005% HB VAL 62 - QB ALA 103 19.66 +/- 4.13 0.121% * 0.1791% (0.28 1.00 0.02 0.02) = 0.003% HB3 PRO 112 - HG LEU 74 14.33 +/- 3.10 0.154% * 0.1345% (0.21 1.00 0.02 0.02) = 0.003% HG2 PRO 116 - HG LEU 74 13.29 +/- 3.21 0.106% * 0.1244% (0.19 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HG LEU 74 16.27 +/- 3.50 0.040% * 0.2359% (0.37 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG LEU 74 18.78 +/- 4.70 0.104% * 0.0872% (0.14 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HG LEU 74 16.02 +/- 3.77 0.039% * 0.1550% (0.24 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HG LEU 74 18.17 +/- 2.82 0.015% * 0.2533% (0.40 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QB ALA 103 19.68 +/- 3.51 0.015% * 0.0704% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 86 - HG2 PRO 86 (0.12) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 16 chemical-shift based assignments, quality = 0.105, support = 2.31, residual support = 6.03: T HB3 LYS+ 72 - HG LEU 74 7.84 +/- 1.36 13.065% * 72.4641% (0.10 10.00 2.45 3.32) = 76.680% kept HB VAL 73 - HG LEU 74 6.21 +/- 1.34 40.951% * 3.5714% (0.03 1.00 3.02 29.18) = 11.845% kept HB2 PRO 104 - HG LEU 90 8.31 +/- 2.41 14.870% * 6.0076% (0.23 1.00 0.75 0.34) = 7.235% kept T HB2 LYS+ 66 - HG LEU 74 14.79 +/- 4.76 3.137% * 12.3762% (0.10 10.00 0.34 0.02) = 3.144% kept HB2 PRO 104 - HG LEU 74 10.30 +/- 2.95 8.206% * 1.2266% (0.10 1.00 0.35 0.02) = 0.815% kept HB3 LYS+ 72 - HG LEU 90 13.31 +/- 3.40 5.491% * 0.1642% (0.24 1.00 0.02 0.02) = 0.073% HG3 PRO 112 - HG LEU 90 13.56 +/- 4.41 6.078% * 0.1450% (0.21 1.00 0.02 0.02) = 0.071% T HB3 PRO 59 - HG LEU 90 23.34 +/- 5.32 0.289% * 1.4496% (0.21 10.00 0.02 0.02) = 0.034% T HB3 PRO 59 - HG LEU 74 17.61 +/- 5.12 0.608% * 0.6398% (0.09 10.00 0.02 0.02) = 0.032% T HB2 PRO 59 - HG LEU 90 23.41 +/- 5.41 0.300% * 1.1227% (0.16 10.00 0.02 0.02) = 0.027% T HB2 PRO 59 - HG LEU 74 17.66 +/- 5.34 0.384% * 0.4956% (0.07 10.00 0.02 0.02) = 0.015% HB VAL 73 - HG LEU 90 11.15 +/- 2.50 2.604% * 0.0536% (0.08 1.00 0.02 0.02) = 0.011% HG3 PRO 112 - HG LEU 74 13.75 +/- 3.79 1.937% * 0.0640% (0.09 1.00 0.02 0.02) = 0.010% HD3 LYS+ 117 - HG LEU 90 14.29 +/- 4.40 1.920% * 0.0386% (0.06 1.00 0.02 0.02) = 0.006% HB2 LYS+ 66 - HG LEU 90 21.68 +/- 4.85 0.025% * 0.1642% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG LEU 74 18.77 +/- 2.95 0.135% * 0.0171% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.27 A, kept. Peak 2570 (1.73, 2.03, 27.51 ppm): 12 chemical-shift based assignments, quality = 0.0178, support = 1.41, residual support = 2.76: T HB2 ARG+ 84 - HG3 PRO 86 7.44 +/- 1.32 39.781% * 91.0743% (0.02 10.00 1.43 2.77) = 96.710% kept HB2 ARG+ 84 - HG2 PRO 86 7.61 +/- 1.22 33.204% * 3.1416% (0.01 1.00 0.99 2.77) = 2.784% kept HB3 GLU- 50 - HG3 ARG+ 53 9.42 +/- 1.42 12.224% * 0.8926% (0.13 1.00 0.02 0.02) = 0.291% HB ILE 48 - HG3 ARG+ 53 10.80 +/- 2.22 9.144% * 0.7606% (0.11 1.00 0.02 0.02) = 0.186% HB VAL 94 - HG3 PRO 86 13.77 +/- 2.80 2.640% * 0.1838% (0.03 1.00 0.02 0.02) = 0.013% HB VAL 94 - HG2 PRO 86 13.73 +/- 2.73 2.426% * 0.0918% (0.01 1.00 0.02 0.02) = 0.006% HB3 GLU- 50 - HG3 PRO 86 24.43 +/- 4.70 0.125% * 0.8092% (0.12 1.00 0.02 0.02) = 0.003% T HB2 ARG+ 84 - HG3 ARG+ 53 28.19 +/- 5.95 0.065% * 1.4050% (0.02 10.00 0.02 0.02) = 0.002% HB3 GLU- 50 - HG2 PRO 86 24.23 +/- 4.67 0.171% * 0.4043% (0.06 1.00 0.02 0.02) = 0.002% HB ILE 48 - HG3 PRO 86 22.42 +/- 3.22 0.081% * 0.6895% (0.10 1.00 0.02 0.02) = 0.001% HB ILE 48 - HG2 PRO 86 22.32 +/- 3.12 0.081% * 0.3446% (0.05 1.00 0.02 0.02) = 0.001% HB VAL 94 - HG3 ARG+ 53 24.82 +/- 4.07 0.059% * 0.2027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 13 structures by 1.77 A, kept. Not enough quality. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.0902, support = 2.84, residual support = 3.77: T HB3 MET 97 - HG LEU 74 8.55 +/- 2.27 26.390% * 28.7669% (0.05 10.00 4.01 4.14) = 42.103% kept T HG3 ARG+ 84 - HG LEU 74 10.47 +/- 2.47 14.846% * 42.9151% (0.08 10.00 2.60 4.69) = 35.333% kept T HG3 ARG+ 84 - HG LEU 90 11.63 +/- 2.90 13.069% * 19.9300% (0.22 10.00 0.34 0.02) = 14.445% kept HB VAL 99 - HG LEU 74 8.94 +/- 3.47 26.274% * 4.9319% (0.07 1.00 2.58 5.12) = 7.186% kept T HB3 MET 126 - HG LEU 90 14.40 +/- 7.07 7.925% * 1.6259% (0.30 10.00 0.02 0.02) = 0.715% kept T HB3 MET 126 - HG LEU 74 16.38 +/- 7.17 4.007% * 0.5910% (0.11 10.00 0.02 0.02) = 0.131% T HB3 ARG+ 22 - HG LEU 74 12.39 +/- 1.94 2.743% * 0.2430% (0.05 10.00 0.02 0.02) = 0.037% T HB3 ARG+ 22 - HG LEU 90 16.85 +/- 4.29 0.789% * 0.6684% (0.13 10.00 0.02 0.02) = 0.029% HB VAL 99 - HG LEU 90 15.03 +/- 4.06 2.246% * 0.1052% (0.20 1.00 0.02 0.02) = 0.013% HB3 MET 97 - HG LEU 90 15.22 +/- 3.51 1.471% * 0.0791% (0.15 1.00 0.02 0.02) = 0.006% HD3 LYS+ 55 - HG LEU 74 21.01 +/- 3.45 0.210% * 0.0382% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG LEU 90 26.37 +/- 4.52 0.029% * 0.1052% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 12 structures by 1.35 A, kept. Not enough quality. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 22 chemical-shift based assignments, quality = 0.288, support = 4.84, residual support = 13.9: T HB ILE 100 - HG LEU 74 7.79 +/- 3.38 19.595% * 59.4299% (0.31 10.00 4.92 14.12) = 80.854% kept HG12 ILE 101 - HG LEU 74 9.64 +/- 4.34 8.476% * 16.5335% (0.31 1.00 5.56 20.90) = 9.730% kept T HB3 MET 97 - HG LEU 74 8.55 +/- 2.27 5.781% * 14.8190% (0.08 10.00 4.01 4.14) = 5.948% kept HB3 LEU 17 - HG LEU 74 7.85 +/- 2.77 9.545% * 2.9748% (0.10 1.00 2.93 9.80) = 1.972% kept HB2 LEU 67 - HG LEU 74 13.54 +/- 3.60 3.320% * 5.1148% (0.31 1.00 1.72 2.74) = 1.179% kept HG12 ILE 101 - QB ALA 103 7.38 +/- 1.26 4.287% * 0.5721% (0.11 1.00 0.53 2.85) = 0.170% HB3 LEU 17 - QB ALA 103 6.04 +/- 2.04 28.798% * 0.0636% (0.04 1.00 0.17 0.02) = 0.127% HG2 LYS+ 110 - QB ALA 103 8.51 +/- 2.08 5.236% * 0.0114% (0.06 1.00 0.02 0.02) = 0.004% HB ILE 100 - QB ALA 103 8.33 +/- 1.38 2.356% * 0.0217% (0.11 1.00 0.02 0.02) = 0.004% HG3 LYS+ 110 - QB ALA 103 8.34 +/- 1.96 3.558% * 0.0106% (0.05 1.00 0.02 0.02) = 0.003% HD3 LYS+ 32 - HG LEU 74 10.82 +/- 3.83 2.303% * 0.0148% (0.08 1.00 0.02 0.02) = 0.002% T HB3 ARG+ 22 - HG LEU 74 12.39 +/- 1.94 0.186% * 0.1834% (0.09 10.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - QB ALA 103 12.08 +/- 3.77 4.719% * 0.0067% (0.03 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HG LEU 74 12.00 +/- 1.81 0.298% * 0.0516% (0.27 1.00 0.02 0.02) = 0.001% HG LEU 23 - HG LEU 74 14.38 +/- 3.06 0.132% * 0.0589% (0.30 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QB ALA 103 13.61 +/- 3.06 0.348% * 0.0188% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG LEU 74 14.14 +/- 2.95 0.135% * 0.0289% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 23 - QB ALA 103 13.89 +/- 4.18 0.169% * 0.0215% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG LEU 74 14.17 +/- 2.92 0.107% * 0.0313% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QB ALA 103 12.84 +/- 2.77 0.350% * 0.0054% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 97 - QB ALA 103 12.37 +/- 2.03 0.253% * 0.0054% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QB ALA 103 16.14 +/- 3.07 0.048% * 0.0217% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.26 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 10 chemical-shift based assignments, quality = 0.229, support = 5.0, residual support = 52.4: O HB2 LEU 67 - QD1 LEU 67 2.47 +/- 0.43 99.416% * 99.1406% (0.23 10.0 5.00 52.40) = 100.000% kept HG LEU 23 - QD1 LEU 67 12.73 +/- 3.45 0.246% * 0.0891% (0.21 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 LEU 67 10.94 +/- 2.59 0.067% * 0.0839% (0.19 1.0 0.02 0.70) = 0.000% HB3 LYS+ 32 - QD1 LEU 67 10.21 +/- 2.46 0.202% * 0.0257% (0.06 1.0 0.02 0.70) = 0.000% HB ILE 100 - QD1 LEU 67 13.59 +/- 2.87 0.030% * 0.0991% (0.23 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 LEU 67 14.80 +/- 4.17 0.025% * 0.0991% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 67 16.42 +/- 4.38 0.006% * 0.1272% (0.29 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 LEU 67 15.26 +/- 2.13 0.004% * 0.0991% (0.23 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 67 19.72 +/- 2.94 0.002% * 0.1198% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 67 19.73 +/- 2.87 0.002% * 0.1163% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.50, 2.03, 27.52 ppm): 21 chemical-shift based assignments, quality = 0.0408, support = 0.0197, residual support = 0.0197: T HG LEU 74 - HG3 PRO 86 10.88 +/- 2.51 17.860% * 14.7662% (0.03 10.00 0.02 0.02) = 45.436% kept T HG LEU 74 - HG2 PRO 86 10.89 +/- 2.29 16.744% * 7.3786% (0.01 10.00 0.02 0.02) = 21.285% kept HG3 LYS+ 72 - HG3 PRO 86 15.43 +/- 4.34 5.049% * 6.6630% (0.12 1.00 0.02 0.02) = 5.796% kept HB2 LYS+ 72 - HG3 PRO 86 15.06 +/- 4.08 4.627% * 7.0751% (0.12 1.00 0.02 0.02) = 5.640% kept HD3 LYS+ 108 - HG3 PRO 86 17.84 +/- 4.17 3.023% * 7.2180% (0.12 1.00 0.02 0.02) = 3.759% kept HB2 LYS+ 72 - HG2 PRO 86 15.09 +/- 4.07 5.671% * 3.5354% (0.06 1.00 0.02 0.02) = 3.454% kept QG2 VAL 80 - HG3 PRO 86 10.73 +/- 2.03 16.242% * 1.1137% (0.02 1.00 0.02 0.02) = 3.116% kept HG3 LYS+ 72 - HG2 PRO 86 15.52 +/- 4.31 4.099% * 3.3295% (0.06 1.00 0.02 0.02) = 2.351% kept HD3 LYS+ 108 - HG2 PRO 86 17.52 +/- 4.33 3.685% * 3.6068% (0.06 1.00 0.02 0.02) = 2.290% kept QB ALA 70 - HG3 PRO 86 15.52 +/- 3.62 3.644% * 2.9674% (0.05 1.00 0.02 0.02) = 1.863% kept QG2 VAL 80 - HG2 PRO 86 10.93 +/- 1.63 11.870% * 0.5565% (0.01 1.00 0.02 0.02) = 1.138% kept QB ALA 70 - HG2 PRO 86 15.47 +/- 3.64 3.897% * 1.4828% (0.03 1.00 0.02 0.02) = 0.996% kept HD3 LYS+ 108 - HG3 ARG+ 53 28.95 +/- 8.87 0.479% * 7.7090% (0.13 1.00 0.02 0.02) = 0.636% kept HG LEU 43 - HG3 ARG+ 53 18.24 +/- 2.28 0.734% * 4.9870% (0.09 1.00 0.02 0.02) = 0.630% kept HG3 LYS+ 72 - HG3 ARG+ 53 27.01 +/- 5.17 0.350% * 7.1163% (0.12 1.00 0.02 0.02) = 0.429% HB2 LYS+ 72 - HG3 ARG+ 53 25.94 +/- 4.69 0.299% * 7.5563% (0.13 1.00 0.02 0.02) = 0.390% HG LEU 43 - HG3 PRO 86 20.64 +/- 2.95 0.329% * 4.6693% (0.08 1.00 0.02 0.02) = 0.265% QB ALA 70 - HG3 ARG+ 53 21.47 +/- 2.95 0.420% * 3.1693% (0.05 1.00 0.02 0.02) = 0.229% HG LEU 43 - HG2 PRO 86 20.52 +/- 3.01 0.361% * 2.3333% (0.04 1.00 0.02 0.02) = 0.145% HG LEU 74 - HG3 ARG+ 53 22.05 +/- 4.54 0.396% * 1.5771% (0.03 1.00 0.02 0.02) = 0.108% QG2 VAL 80 - HG3 ARG+ 53 24.72 +/- 5.44 0.221% * 1.1895% (0.02 1.00 0.02 0.02) = 0.045% Distance limit 5.45 A violated in 16 structures by 1.91 A, eliminated. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.186, support = 0.0199, residual support = 2.84: T HG LEU 74 - HG3 ARG+ 84 10.47 +/- 2.47 55.656% * 37.9965% (0.18 10.00 0.02 4.69) = 60.358% kept T HG LEU 90 - HG3 ARG+ 84 11.63 +/- 2.90 31.933% * 41.2951% (0.20 10.00 0.02 0.02) = 37.637% kept QB ALA 70 - HG3 ARG+ 84 15.20 +/- 3.22 9.859% * 5.0214% (0.24 1.00 0.02 0.02) = 1.413% kept HB3 LEU 67 - HG3 ARG+ 84 20.23 +/- 3.79 1.359% * 12.3507% (0.59 1.00 0.02 0.02) = 0.479% HB3 LYS+ 60 - HG3 ARG+ 84 24.34 +/- 5.75 1.193% * 3.3362% (0.16 1.00 0.02 0.02) = 0.114% Distance limit 4.68 A violated in 19 structures by 4.02 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2578 (1.17, 1.45, 27.52 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.21) kept Peak 2579 (0.92, 2.03, 27.57 ppm): 30 chemical-shift based assignments, quality = 0.0781, support = 5.47, residual support = 23.2: QG2 VAL 87 - HG3 PRO 86 4.52 +/- 1.20 35.363% * 57.1545% (0.09 5.99 23.32) = 60.011% kept QG2 VAL 87 - HG2 PRO 86 4.55 +/- 1.07 36.753% * 36.1400% (0.07 4.77 23.32) = 39.438% kept QD1 LEU 17 - HG3 PRO 86 8.22 +/- 2.26 5.663% * 1.4065% (0.11 0.11 0.02) = 0.236% QD1 LEU 17 - HG2 PRO 86 8.08 +/- 2.33 6.982% * 1.1161% (0.09 0.11 0.02) = 0.231% QG2 VAL 105 - HG2 PRO 86 9.11 +/- 2.38 4.847% * 0.1081% (0.05 0.02 0.02) = 0.016% QG2 VAL 73 - HG3 PRO 86 9.85 +/- 2.41 1.360% * 0.3621% (0.16 0.02 0.02) = 0.015% QG2 VAL 73 - HG2 PRO 86 9.82 +/- 2.59 1.641% * 0.2873% (0.13 0.02 0.02) = 0.014% QG1 VAL 105 - HG2 PRO 86 10.02 +/- 2.30 1.914% * 0.1863% (0.08 0.02 0.02) = 0.011% QG1 VAL 105 - HG3 PRO 86 10.24 +/- 2.13 0.972% * 0.2347% (0.11 0.02 0.02) = 0.007% QG2 VAL 105 - HG3 PRO 86 9.34 +/- 2.18 1.580% * 0.1362% (0.06 0.02 0.02) = 0.006% HG LEU 74 - HG3 PRO 86 10.88 +/- 2.51 0.795% * 0.2248% (0.10 0.02 0.02) = 0.005% HG LEU 74 - HG2 PRO 86 10.89 +/- 2.29 0.591% * 0.1784% (0.08 0.02 0.02) = 0.003% QG2 VAL 99 - HG3 PRO 86 13.25 +/- 2.21 0.135% * 0.3629% (0.16 0.02 0.02) = 0.001% QG2 ILE 29 - HG3 PRO 86 14.96 +/- 2.74 0.429% * 0.0905% (0.04 0.02 0.02) = 0.001% QG2 VAL 99 - HG2 PRO 86 13.34 +/- 1.98 0.110% * 0.2879% (0.13 0.02 0.02) = 0.001% QG2 ILE 29 - HG2 PRO 86 14.95 +/- 2.46 0.299% * 0.0718% (0.03 0.02 0.02) = 0.001% QG1 VAL 47 - HG2 PRO 86 17.47 +/- 3.75 0.105% * 0.1184% (0.05 0.02 0.02) = 0.000% QG1 VAL 47 - HG3 PRO 86 17.63 +/- 3.75 0.080% * 0.1492% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 PRO 86 17.33 +/- 3.36 0.050% * 0.1766% (0.08 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 PRO 86 18.46 +/- 3.45 0.069% * 0.1238% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 PRO 86 17.31 +/- 3.42 0.059% * 0.1402% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HG3 PRO 86 18.09 +/- 4.01 0.036% * 0.2054% (0.09 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 PRO 86 18.38 +/- 3.09 0.057% * 0.0982% (0.04 0.02 0.02) = 0.000% HG13 ILE 68 - HG2 PRO 86 18.03 +/- 3.87 0.025% * 0.1630% (0.07 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 PRO 86 18.06 +/- 4.06 0.040% * 0.0905% (0.04 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 PRO 86 17.99 +/- 3.95 0.029% * 0.0718% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 86 21.29 +/- 3.32 0.008% * 0.1120% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 86 21.31 +/- 3.29 0.008% * 0.0889% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 PRO 86 27.19 +/- 3.65 0.002% * 0.0635% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 PRO 86 27.14 +/- 3.62 0.002% * 0.0504% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2582 (0.84, 1.16, 27.48 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2583 (0.73, 1.27, 27.62 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.05) kept Peak 2584 (0.72, 0.71, 27.66 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.12) kept HG LEU 74 - HG LEU 74 (0.01) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 6 chemical-shift based assignments, quality = 0.352, support = 5.5, residual support = 20.4: T QD1 ILE 101 - HG LEU 74 7.57 +/- 3.27 35.368% * 92.0447% (0.36 10.00 5.65 20.90) = 95.351% kept QD1 ILE 101 - QB ALA 103 6.43 +/- 1.17 34.121% * 2.6375% (0.13 1.00 1.56 2.85) = 2.636% kept HG13 ILE 101 - HG LEU 74 9.93 +/- 4.43 13.173% * 4.7400% (0.10 1.00 3.70 20.90) = 1.829% kept HG13 ILE 101 - QB ALA 103 7.42 +/- 1.50 14.159% * 0.4303% (0.04 1.00 0.92 2.85) = 0.178% T QD1 LEU 23 - HG LEU 74 12.57 +/- 2.06 1.247% * 0.1423% (0.06 10.00 0.02 0.02) = 0.005% QD1 LEU 23 - QB ALA 103 11.93 +/- 3.34 1.932% * 0.0052% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.24 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 6 chemical-shift based assignments, quality = 0.0492, support = 6.49, residual support = 115.6: O T QD2 LEU 74 - HG LEU 74 2.11 +/- 0.02 99.255% * 98.2138% (0.05 10.0 10.00 6.49 115.60) = 99.998% kept QD2 LEU 43 - HG2 PRO 59 11.67 +/- 3.65 0.128% * 0.5638% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 68 - HG LEU 74 8.62 +/- 2.64 0.476% * 0.1034% (0.05 1.0 1.00 0.02 0.76) = 0.001% QD2 LEU 43 - HG LEU 74 10.34 +/- 3.17 0.115% * 0.1130% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 PRO 59 12.71 +/- 3.66 0.021% * 0.5159% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 74 - HG2 PRO 59 14.29 +/- 4.26 0.006% * 0.4902% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (8.45, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2591 (3.28, 1.78, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG LEU 90 - HG LEU 90 (0.63) kept HG LEU 74 - HG LEU 74 (0.09) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.27) kept Peak 2611 (1.16, 1.15, 27.44 ppm): 2 diagonal assignments: HG LEU 74 - HG LEU 74 (0.89) kept HG3 PRO 59 - HG3 PRO 59 (0.80) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2617 (4.32, 1.57, 27.07 ppm): 9 chemical-shift based assignments, quality = 0.541, support = 4.75, residual support = 29.7: HA ASN 89 - HG LEU 17 5.40 +/- 1.33 43.647% * 45.9434% (0.76 1.00 6.53 47.57) = 55.177% kept T HA LEU 90 - HG LEU 17 5.74 +/- 1.31 36.218% * 41.7440% (0.23 10.00 2.64 8.39) = 41.600% kept HA VAL 73 - HG LEU 17 8.93 +/- 2.40 9.861% * 11.7540% (0.79 1.00 1.61 0.33) = 3.189% kept HA PRO 112 - HG LEU 17 13.69 +/- 3.74 4.435% * 0.1659% (0.90 1.00 0.02 0.02) = 0.020% HA PRO 104 - HG LEU 17 9.60 +/- 1.99 2.746% * 0.1150% (0.62 1.00 0.02 0.02) = 0.009% HA VAL 94 - HG LEU 17 9.92 +/- 2.36 2.493% * 0.0517% (0.28 1.00 0.02 0.02) = 0.004% HA ILE 29 - HG LEU 17 14.37 +/- 1.95 0.222% * 0.1584% (0.86 1.00 0.02 0.02) = 0.001% HA THR 106 - HG LEU 17 12.99 +/- 2.69 0.369% * 0.0258% (0.14 1.00 0.02 0.02) = 0.000% HB THR 61 - HG LEU 17 23.57 +/- 4.01 0.009% * 0.0417% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 8 chemical-shift based assignments, quality = 0.105, support = 5.37, residual support = 27.3: T HA VAL 73 - HG LEU 74 5.31 +/- 0.99 56.177% * 67.6733% (0.11 10.00 5.68 29.18) = 92.052% kept T HA VAL 94 - HG LEU 74 8.32 +/- 2.23 9.126% * 26.2560% (0.04 10.00 2.01 6.08) = 5.802% kept HA ASN 89 - HG LEU 74 7.70 +/- 2.26 17.035% * 4.8481% (0.10 1.00 1.50 4.82) = 2.000% kept T HA ILE 29 - HG LEU 74 10.98 +/- 2.71 6.069% * 0.7105% (0.11 10.00 0.02 0.02) = 0.104% T HA LEU 90 - HG LEU 74 9.27 +/- 2.81 8.934% * 0.1714% (0.03 10.00 0.02 0.02) = 0.037% HA PRO 104 - HG LEU 74 10.80 +/- 2.78 1.968% * 0.0498% (0.08 1.00 0.02 0.02) = 0.002% T HB THR 61 - HG LEU 74 18.94 +/- 5.07 0.273% * 0.2140% (0.03 10.00 0.02 0.02) = 0.001% HA PRO 112 - HG LEU 74 14.46 +/- 2.75 0.419% * 0.0768% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.11 A, kept. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 6 chemical-shift based assignments, quality = 0.635, support = 2.54, residual support = 9.75: HG LEU 74 - HG LEU 17 8.10 +/- 2.96 76.608% * 92.5423% (0.64 1.00 2.55 9.80) = 99.474% kept T QG2 ILE 29 - HG LEU 17 13.37 +/- 1.51 7.332% * 3.6330% (0.32 10.00 0.02 0.02) = 0.374% T HG12 ILE 29 - HG LEU 17 16.27 +/- 2.02 2.171% * 2.6914% (0.24 10.00 0.02 0.02) = 0.082% HG12 ILE 68 - HG LEU 17 14.93 +/- 4.41 12.710% * 0.3633% (0.32 1.00 0.02 0.02) = 0.065% QG2 VAL 62 - HG LEU 17 19.77 +/- 2.77 0.979% * 0.2988% (0.26 1.00 0.02 0.02) = 0.004% HG3 LYS+ 63 - HG LEU 17 25.46 +/- 3.35 0.199% * 0.4712% (0.41 1.00 0.02 0.02) = 0.001% Distance limit 5.09 A violated in 13 structures by 3.14 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 12 chemical-shift based assignments, quality = 0.35, support = 4.04, residual support = 68.8: O T QD2 LEU 17 - HG LEU 17 2.10 +/- 0.02 87.298% * 51.2488% (0.35 10.0 10.00 4.09 70.94) = 96.525% kept T QD2 LEU 90 - HG LEU 17 5.09 +/- 1.68 4.182% * 37.9660% (0.26 1.0 10.00 2.65 8.39) = 3.425% kept HG LEU 74 - HG LEU 17 8.10 +/- 2.96 0.276% * 6.8349% (0.37 1.0 1.00 2.55 9.80) = 0.041% QD1 LEU 90 - HG LEU 17 5.92 +/- 1.91 5.118% * 0.0340% (0.23 1.0 1.00 0.02 8.39) = 0.004% QG1 VAL 94 - HG LEU 17 7.69 +/- 2.24 1.477% * 0.0828% (0.57 1.0 1.00 0.02 0.02) = 0.003% HB ILE 101 - HG LEU 17 10.47 +/- 3.45 1.230% * 0.0828% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 113 - HG LEU 17 12.50 +/- 5.00 0.216% * 0.0665% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HG LEU 17 12.62 +/- 4.77 0.054% * 0.0938% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 9.10 +/- 2.96 0.145% * 0.0304% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HG LEU 17 15.30 +/- 2.73 0.001% * 1.2246% (0.84 1.0 10.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HG LEU 17 14.10 +/- 1.59 0.001% * 1.2917% (0.89 1.0 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HG LEU 17 15.34 +/- 2.55 0.001% * 1.0436% (0.72 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.64) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 4 chemical-shift based assignments, quality = 0.155, support = 2.95, residual support = 18.6: O HB VAL 80 - HA VAL 80 2.58 +/- 0.26 99.980% * 99.4853% (0.16 10.0 2.95 18.61) = 100.000% kept HB2 PRO 86 - HA VAL 80 12.33 +/- 2.00 0.019% * 0.2175% (0.34 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 80 23.96 +/- 5.31 0.001% * 0.2088% (0.33 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 80 24.52 +/- 5.24 0.000% * 0.0884% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 5 chemical-shift based assignments, quality = 0.0854, support = 2.19, residual support = 14.6: O QG2 THR 46 - HA THR 46 2.78 +/- 0.34 98.586% * 97.7911% (0.09 10.0 1.00 2.19 14.60) = 99.972% kept T QB ALA 103 - HA THR 46 16.88 +/- 4.67 1.353% * 1.9693% (0.17 1.0 10.00 0.02 0.02) = 0.028% HB2 LYS+ 55 - HA THR 46 12.62 +/- 3.26 0.047% * 0.0559% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA THR 46 16.34 +/- 3.90 0.013% * 0.1337% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HA THR 46 19.91 +/- 3.25 0.001% * 0.0501% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 13 chemical-shift based assignments, quality = 0.177, support = 2.5, residual support = 18.6: O QG1 VAL 80 - HA VAL 80 2.52 +/- 0.37 93.427% * 97.6812% (0.18 10.0 2.50 18.61) = 99.987% kept QG2 VAL 73 - HA VAL 80 8.13 +/- 1.75 1.944% * 0.2838% (0.51 1.0 0.02 0.02) = 0.006% QD1 LEU 17 - HA VAL 80 9.92 +/- 4.73 3.617% * 0.1188% (0.21 1.0 0.02 0.73) = 0.005% HG LEU 74 - HA VAL 80 9.06 +/- 1.96 0.812% * 0.1888% (0.34 1.0 0.02 0.62) = 0.002% QG2 VAL 99 - HA VAL 80 12.71 +/- 3.97 0.045% * 0.2745% (0.50 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 80 12.58 +/- 2.99 0.037% * 0.2174% (0.39 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 80 13.26 +/- 3.60 0.072% * 0.1080% (0.20 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 80 15.71 +/- 3.70 0.017% * 0.2534% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 80 12.72 +/- 1.58 0.009% * 0.2643% (0.48 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 80 17.00 +/- 3.41 0.005% * 0.2745% (0.50 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 80 17.86 +/- 4.24 0.005% * 0.2298% (0.42 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 80 16.76 +/- 4.10 0.010% * 0.0626% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 80 19.50 +/- 3.53 0.002% * 0.0428% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.88, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 4.12, residual support = 47.4: O HN VAL 47 - HA VAL 47 2.84 +/- 0.06 99.630% * 99.4807% (0.44 10.0 4.12 47.38) = 100.000% kept HZ2 TRP 51 - HA VAL 47 9.88 +/- 2.28 0.132% * 0.1059% (0.47 1.0 0.02 4.84) = 0.000% QE PHE 34 - HA VAL 47 11.91 +/- 3.04 0.101% * 0.1059% (0.47 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA VAL 47 13.09 +/- 3.55 0.083% * 0.1059% (0.47 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA VAL 47 12.83 +/- 2.97 0.052% * 0.1059% (0.47 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA VAL 47 22.28 +/- 4.17 0.001% * 0.0958% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2654 (6.89, 0.91, 26.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2656 (4.71, 0.91, 26.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.52) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2662 (1.20, 0.91, 26.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (0.89, 3.08, 67.43 ppm): 14 chemical-shift based assignments, quality = 0.438, support = 3.91, residual support = 47.4: O QG2 VAL 47 - HA VAL 47 2.61 +/- 0.43 48.569% * 57.0560% (0.49 10.0 4.05 47.38) = 56.206% kept O QG1 VAL 47 - HA VAL 47 2.59 +/- 0.39 50.857% * 42.4564% (0.37 10.0 3.72 47.38) = 43.794% kept QD1 LEU 67 - HA VAL 47 10.24 +/- 2.68 0.497% * 0.0375% (0.32 1.0 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 13.03 +/- 3.46 0.044% * 0.0191% (0.16 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 47 11.30 +/- 2.35 0.015% * 0.0325% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 47 12.03 +/- 1.09 0.006% * 0.0536% (0.46 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 47 16.03 +/- 4.11 0.006% * 0.0324% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 19.40 +/- 4.45 0.002% * 0.0613% (0.53 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 47 18.33 +/- 4.84 0.001% * 0.0449% (0.39 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 21.30 +/- 6.48 0.001% * 0.0554% (0.48 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 47 21.83 +/- 5.70 0.000% * 0.0613% (0.53 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 19.72 +/- 3.42 0.000% * 0.0350% (0.30 1.0 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 18.44 +/- 4.03 0.001% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - HA VAL 47 22.62 +/- 5.38 0.000% * 0.0375% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2666 (0.11, 0.91, 26.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.903, support = 0.02, residual support = 0.02: HN LYS+ 32 - QD2 LEU 74 8.78 +/- 2.50 80.727% * 34.1519% (0.91 0.02 0.02) = 81.188% kept HN LYS+ 60 - QD2 LEU 74 14.55 +/- 4.07 16.100% * 33.2533% (0.88 0.02 0.02) = 15.766% kept HN ASN 57 - QD2 LEU 74 17.34 +/- 2.94 3.173% * 32.5948% (0.87 0.02 0.02) = 3.045% kept Distance limit 5.50 A violated in 16 structures by 2.86 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.543, support = 6.51, residual support = 112.6: HN LEU 74 - QD2 LEU 74 3.72 +/- 0.91 73.263% * 88.6071% (0.55 6.70 115.60) = 96.719% kept HN GLU- 18 - QD2 LEU 74 6.13 +/- 2.69 21.522% * 10.1326% (0.47 0.88 24.37) = 3.249% kept HN GLY 92 - QD2 LEU 74 7.45 +/- 2.09 3.988% * 0.4125% (0.85 0.02 0.02) = 0.025% HN LYS+ 113 - QD2 LEU 74 10.45 +/- 2.92 1.124% * 0.4125% (0.85 0.02 0.02) = 0.007% HN GLU- 107 - QD2 LEU 74 13.61 +/- 2.81 0.102% * 0.4351% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (7.98, 0.48, 25.65 ppm): 4 chemical-shift based assignments, quality = 0.195, support = 0.02, residual support = 0.02: HN LEU 43 - QD2 LEU 74 11.22 +/- 3.77 37.077% * 52.1253% (0.24 0.02 0.02) = 67.292% kept HN MET 126 - QD2 LEU 74 15.09 +/- 5.30 17.803% * 29.5766% (0.14 0.02 0.02) = 18.334% kept HN LYS+ 111 - QD2 LEU 74 12.84 +/- 3.00 26.152% * 9.1491% (0.04 0.02 0.02) = 8.331% kept HN SER 27 - QD2 LEU 74 12.33 +/- 2.34 18.969% * 9.1491% (0.04 0.02 0.02) = 6.043% kept Distance limit 5.50 A violated in 16 structures by 2.61 A, eliminated. Peak unassigned. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 0.0769, residual support = 0.772: HA ILE 68 - QD2 LEU 74 8.97 +/- 3.40 65.060% * 87.6859% (0.90 0.08 0.76) = 92.987% kept HA PHE 34 - QD2 LEU 74 10.94 +/- 3.38 34.940% * 12.3141% (0.51 0.02 0.99) = 7.013% kept Distance limit 5.50 A violated in 11 structures by 2.66 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 2672 (3.72, 0.47, 25.58 ppm): 4 chemical-shift based assignments, quality = 0.459, support = 1.29, residual support = 4.77: HA ASN 89 - QD2 LEU 74 6.77 +/- 2.06 47.061% * 96.2936% (0.46 1.30 4.82) = 98.999% kept HA LEU 43 - QD2 LEU 74 10.11 +/- 3.69 21.769% * 1.1938% (0.37 0.02 0.02) = 0.568% kept HD3 PRO 104 - QD2 LEU 74 7.96 +/- 2.95 30.495% * 0.6075% (0.19 0.02 0.02) = 0.405% HA ILE 48 - QD2 LEU 74 13.37 +/- 2.73 0.675% * 1.9051% (0.59 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 5 structures by 0.55 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 9 chemical-shift based assignments, quality = 0.234, support = 0.976, residual support = 2.59: HA ASN 89 - QD2 LEU 74 6.77 +/- 2.06 35.490% * 32.9409% (0.14 1.30 4.82) = 47.795% kept HA VAL 80 - QD2 LEU 74 7.08 +/- 2.02 25.021% * 46.2043% (0.34 0.72 0.62) = 47.265% kept HB2 SER 69 - QD2 LEU 74 9.93 +/- 2.69 8.448% * 8.0271% (0.13 0.33 0.02) = 2.773% kept HB THR 79 - QD2 LEU 74 10.08 +/- 2.09 3.273% * 9.6272% (0.14 0.36 0.02) = 1.288% kept HD3 PRO 31 - QD2 LEU 74 8.01 +/- 2.31 18.304% * 0.7868% (0.21 0.02 0.02) = 0.589% kept HA1 GLY 71 - QD2 LEU 74 9.45 +/- 1.77 7.524% * 0.8392% (0.22 0.02 0.02) = 0.258% HA VAL 62 - QD2 LEU 74 15.21 +/- 2.87 0.330% * 0.9914% (0.26 0.02 0.02) = 0.013% HA THR 39 - QD2 LEU 74 13.54 +/- 3.67 1.119% * 0.2888% (0.08 0.02 0.02) = 0.013% HA ILE 48 - QD2 LEU 74 13.37 +/- 2.73 0.490% * 0.2942% (0.08 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 13 chemical-shift based assignments, quality = 0.251, support = 4.28, residual support = 17.0: HB3 GLU- 75 - QD2 LEU 74 5.58 +/- 1.32 33.629% * 88.6047% (0.25 4.45 17.69) = 95.975% kept HB3 LEU 43 - QD2 LEU 74 9.63 +/- 3.85 12.944% * 7.1480% (0.26 0.35 0.02) = 2.980% kept HB2 LEU 43 - QD2 LEU 74 9.56 +/- 3.83 7.508% * 2.2508% (0.08 0.35 0.02) = 0.544% kept HG3 GLN 102 - QD2 LEU 74 6.83 +/- 2.89 37.085% * 0.3856% (0.05 0.11 9.76) = 0.461% HB2 ASP- 28 - QD2 LEU 74 9.96 +/- 2.59 2.866% * 0.1291% (0.08 0.02 0.02) = 0.012% HB VAL 87 - QD2 LEU 74 11.57 +/- 2.56 1.091% * 0.2536% (0.16 0.02 0.02) = 0.009% HB2 LYS+ 110 - QD2 LEU 74 12.44 +/- 2.96 1.517% * 0.1043% (0.07 0.02 0.02) = 0.005% HB VAL 47 - QD2 LEU 74 12.23 +/- 4.10 1.174% * 0.1291% (0.08 0.02 0.02) = 0.005% HD3 LYS+ 110 - QD2 LEU 74 11.44 +/- 2.90 1.376% * 0.0828% (0.05 0.02 0.02) = 0.004% HB VAL 65 - QD2 LEU 74 13.91 +/- 3.95 0.309% * 0.2705% (0.17 0.02 0.02) = 0.003% HB VAL 125 - QD2 LEU 74 15.70 +/- 4.59 0.286% * 0.1426% (0.09 0.02 0.02) = 0.001% HG3 GLU- 56 - QD2 LEU 74 16.74 +/- 3.37 0.061% * 0.4145% (0.26 0.02 0.02) = 0.001% HA1 GLY 58 - QD2 LEU 74 14.81 +/- 2.98 0.156% * 0.0845% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.40 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 9 chemical-shift based assignments, quality = 0.209, support = 1.94, residual support = 9.7: HB3 MET 97 - QD2 LEU 74 7.39 +/- 2.64 21.208% * 27.4117% (0.24 1.91 4.14) = 30.715% kept HG3 ARG+ 84 - QD2 LEU 74 8.16 +/- 2.73 13.908% * 32.4664% (0.17 3.29 4.69) = 23.857% kept HB ILE 100 - QD2 LEU 74 6.60 +/- 2.92 33.163% * 12.6351% (0.21 1.04 14.12) = 22.138% kept HG12 ILE 101 - QD2 LEU 74 8.31 +/- 3.87 18.850% * 19.6098% (0.21 1.62 20.90) = 19.529% kept HB2 LEU 67 - QD2 LEU 74 10.97 +/- 3.49 9.963% * 7.1064% (0.21 0.59 2.74) = 3.740% kept HG3 LYS+ 78 - QD2 LEU 74 9.62 +/- 1.83 1.249% * 0.1278% (0.11 0.02 0.02) = 0.008% HB3 ARG+ 22 - QD2 LEU 74 10.48 +/- 1.59 0.308% * 0.3129% (0.27 0.02 0.02) = 0.005% HG LEU 23 - QD2 LEU 74 11.94 +/- 2.02 0.268% * 0.2721% (0.23 0.02 0.02) = 0.004% HB3 MET 126 - QD2 LEU 74 14.27 +/- 5.92 1.083% * 0.0578% (0.05 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 7 chemical-shift based assignments, quality = 0.151, support = 6.41, residual support = 113.7: O T HG LEU 74 - QD2 LEU 74 2.11 +/- 0.02 98.819% * 36.6206% (0.15 10.0 10.00 6.49 115.60) = 98.324% kept T HB3 LEU 67 - QD2 LEU 74 10.44 +/- 3.42 0.976% * 63.1767% (0.36 1.0 10.00 1.41 2.74) = 1.676% kept HB3 LYS+ 60 - QD2 LEU 74 14.00 +/- 4.48 0.041% * 0.0553% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - QD2 LEU 74 8.94 +/- 1.70 0.089% * 0.0244% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 74 9.33 +/- 2.03 0.030% * 0.0649% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 10.56 +/- 2.88 0.045% * 0.0275% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 17.03 +/- 2.18 0.000% * 0.0307% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 6.08, residual support = 115.6: O T HG LEU 74 - QD2 LEU 74 2.11 +/- 0.02 73.258% * 59.3256% (0.53 10.0 10.00 6.49 115.60) = 80.745% kept O HB2 LEU 74 - QD2 LEU 74 2.64 +/- 0.44 25.927% * 39.9692% (0.36 10.0 1.00 4.33 115.60) = 19.253% kept T HB ILE 68 - QD2 LEU 74 8.89 +/- 2.93 0.140% * 0.6165% (0.55 1.0 10.00 0.02 0.76) = 0.002% HB3 LYS+ 66 - QD2 LEU 74 11.61 +/- 4.37 0.660% * 0.0424% (0.38 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - QD2 LEU 74 10.75 +/- 2.50 0.012% * 0.0325% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 14.16 +/- 4.09 0.004% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (0.89, 0.48, 25.57 ppm): 14 chemical-shift based assignments, quality = 0.186, support = 6.47, residual support = 115.1: O HG LEU 74 - QD2 LEU 74 2.11 +/- 0.02 85.563% * 94.9312% (0.19 10.0 6.49 115.60) = 99.490% kept QG2 ILE 100 - QD2 LEU 74 5.61 +/- 2.81 11.776% * 3.5081% (0.09 1.0 1.57 14.12) = 0.506% kept HG13 ILE 68 - QD2 LEU 74 8.77 +/- 4.07 1.312% * 0.1085% (0.21 1.0 0.02 0.76) = 0.002% QG1 VAL 80 - QD2 LEU 74 6.85 +/- 1.80 0.437% * 0.1789% (0.35 1.0 0.02 0.62) = 0.001% QD1 LEU 67 - QD2 LEU 74 9.26 +/- 2.80 0.411% * 0.1229% (0.24 1.0 0.02 2.74) = 0.001% QG1 VAL 40 - QD2 LEU 74 10.82 +/- 3.45 0.205% * 0.1433% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 47 - QD2 LEU 74 10.49 +/- 3.51 0.093% * 0.1552% (0.31 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - QD2 LEU 74 10.37 +/- 3.55 0.066% * 0.1367% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - QD2 LEU 74 9.10 +/- 2.12 0.035% * 0.1433% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 122 - QD2 LEU 74 12.80 +/- 3.08 0.016% * 0.1727% (0.34 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 74 9.54 +/- 1.85 0.021% * 0.1157% (0.23 1.0 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 8.15 +/- 1.71 0.057% * 0.0398% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 74 13.94 +/- 3.74 0.004% * 0.1495% (0.29 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 74 13.64 +/- 2.97 0.005% * 0.0941% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2687 (0.48, 1.62, 25.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2688 (0.47, 0.46, 25.58 ppm): 1 diagonal assignment: QD2 LEU 74 - QD2 LEU 74 (0.38) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.442, support = 4.48, residual support = 115.6: O T QD1 LEU 74 - QD2 LEU 74 2.06 +/- 0.06 100.000% *100.0000% (0.44 10.0 10.00 4.48 115.60) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2692 (-0.11, 1.62, 25.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2693 (8.60, 0.89, 25.32 ppm): 8 chemical-shift based assignments, quality = 0.157, support = 0.718, residual support = 0.454: HN LYS+ 20 - QD1 LEU 90 10.43 +/- 2.88 14.758% * 64.9557% (0.19 0.75 0.37) = 67.689% kept HN VAL 80 - QD1 LEU 17 11.66 +/- 4.60 13.397% * 29.2503% (0.09 0.76 0.73) = 27.671% kept HN LYS+ 20 - QD1 LEU 17 8.26 +/- 1.40 25.528% * 1.1727% (0.13 0.02 0.02) = 2.114% kept HN VAL 73 - QD1 LEU 17 8.71 +/- 2.84 23.053% * 0.5823% (0.06 0.02 0.33) = 0.948% kept HN VAL 73 - QD1 LEU 90 10.44 +/- 3.00 13.026% * 0.8602% (0.10 0.02 0.02) = 0.791% kept HN VAL 80 - QD1 LEU 90 13.13 +/- 3.08 5.784% * 1.1432% (0.13 0.02 0.02) = 0.467% HN THR 39 - QD1 LEU 90 18.31 +/- 4.63 2.230% * 1.2139% (0.13 0.02 0.02) = 0.191% HN THR 39 - QD1 LEU 17 16.17 +/- 3.54 2.223% * 0.8218% (0.09 0.02 0.02) = 0.129% Distance limit 5.50 A violated in 10 structures by 1.07 A, kept. Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.0769, support = 0.02, residual support = 0.02: HN LYS+ 63 - HG3 LYS+ 55 11.86 +/- 2.37 73.221% * 6.5447% (0.04 0.02 0.02) = 54.981% kept HD22 ASN 89 - HG3 LYS+ 108 16.87 +/- 3.71 18.712% * 16.6440% (0.11 0.02 0.02) = 35.732% kept HN THR 38 - HG3 LYS+ 108 29.04 +/- 5.62 1.931% * 23.0742% (0.15 0.02 0.02) = 5.111% kept HN LYS+ 63 - HG3 LYS+ 108 30.05 +/- 5.64 0.445% * 48.3621% (0.31 0.02 0.02) = 2.470% kept HD22 ASN 89 - HG3 LYS+ 55 24.16 +/- 5.55 3.332% * 2.2524% (0.01 0.02 0.02) = 0.861% kept HN THR 38 - HG3 LYS+ 55 23.92 +/- 3.22 2.360% * 3.1226% (0.02 0.02 0.02) = 0.845% kept Distance limit 5.50 A violated in 19 structures by 5.40 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.209, support = 4.58, residual support = 45.0: HA ASN 89 - QD1 LEU 90 5.61 +/- 1.18 25.340% * 56.5032% (0.24 1.00 5.06 46.50) = 56.079% kept HA ASN 89 - QD1 LEU 17 5.37 +/- 1.31 31.344% * 32.4150% (0.16 1.00 4.33 47.57) = 39.795% kept HB3 SER 85 - QD1 LEU 17 7.29 +/- 2.24 18.322% * 3.9565% (0.15 1.00 0.57 0.02) = 2.839% kept HB3 SER 85 - QD1 LEU 90 6.90 +/- 2.20 16.398% * 1.7873% (0.23 1.00 0.17 0.02) = 1.148% kept T HB3 SER 77 - QD1 LEU 17 11.79 +/- 4.28 3.028% * 0.8530% (0.09 10.00 0.02 0.02) = 0.101% HB THR 38 - QD1 LEU 90 17.50 +/- 5.16 5.075% * 0.1087% (0.12 1.00 0.02 0.02) = 0.022% T HA LYS+ 44 - QD1 LEU 90 17.17 +/- 4.07 0.092% * 2.0517% (0.22 10.00 0.02 0.02) = 0.007% T HA LYS+ 44 - QD1 LEU 17 15.15 +/- 3.11 0.103% * 1.3754% (0.15 10.00 0.02 0.02) = 0.006% T HB THR 38 - QD1 LEU 17 15.36 +/- 3.75 0.087% * 0.7289% (0.08 10.00 0.02 0.02) = 0.002% HB3 SER 77 - QD1 LEU 90 14.25 +/- 3.33 0.174% * 0.1273% (0.14 1.00 0.02 0.02) = 0.001% HB2 SER 49 - QD1 LEU 17 18.61 +/- 2.94 0.024% * 0.0373% (0.04 1.00 0.02 0.02) = 0.000% HB2 SER 49 - QD1 LEU 90 20.59 +/- 3.17 0.013% * 0.0557% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2696 (3.50, 1.95, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 2.8, residual support = 3.74: HA1 GLY 30 - HG3 PRO 31 5.11 +/- 0.60 87.980% * 90.7315% (0.60 2.82 3.78) = 98.981% kept HB3 SER 69 - HG3 PRO 31 10.80 +/- 4.09 9.408% * 8.6460% (0.69 0.23 0.02) = 1.009% kept HA ASN 89 - HG3 PRO 31 10.94 +/- 2.27 1.714% * 0.3334% (0.31 0.02 0.02) = 0.007% HA ILE 48 - HG3 PRO 31 13.03 +/- 2.12 0.897% * 0.2890% (0.27 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 3.81, residual support = 24.8: O T HD3 PRO 31 - HG2 PRO 31 2.53 +/- 0.29 95.680% * 48.6669% (0.13 10.0 10.00 3.79 25.44) = 96.842% kept HA1 GLY 30 - HG2 PRO 31 4.99 +/- 0.73 2.979% * 50.9180% (0.57 1.0 1.00 4.67 3.78) = 3.155% kept HB3 SER 69 - HG2 PRO 31 10.61 +/- 4.57 0.477% * 0.1960% (0.51 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 71 - HG2 PRO 31 12.64 +/- 5.26 0.826% * 0.0433% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA ASN 89 - HG2 PRO 31 11.86 +/- 2.27 0.022% * 0.0964% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 31 12.56 +/- 2.24 0.015% * 0.0794% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 8 chemical-shift based assignments, quality = 0.043, support = 0.651, residual support = 0.405: T HB2 PRO 86 - QD1 LEU 17 8.88 +/- 2.25 20.535% * 42.2300% (0.02 10.00 0.28 0.02) = 34.732% kept HB2 PRO 86 - QD1 LEU 90 7.45 +/- 2.72 48.663% * 17.2327% (0.03 1.00 0.95 0.51) = 33.586% kept HB VAL 80 - QD1 LEU 17 10.61 +/- 4.65 21.219% * 36.8165% (0.08 1.00 0.75 0.73) = 31.288% kept HB VAL 80 - QD1 LEU 90 11.89 +/- 3.19 6.835% * 1.1724% (0.09 1.00 0.02 0.02) = 0.321% HA1 GLY 58 - QD1 LEU 17 18.19 +/- 3.79 1.318% * 0.7747% (0.06 1.00 0.02 0.02) = 0.041% HA1 GLY 58 - QD1 LEU 90 19.89 +/- 4.28 0.462% * 0.9277% (0.07 1.00 0.02 0.02) = 0.017% HG2 GLU- 56 - QD1 LEU 17 20.39 +/- 4.35 0.765% * 0.3850% (0.03 1.00 0.02 0.02) = 0.012% HG2 GLU- 56 - QD1 LEU 90 21.87 +/- 4.82 0.203% * 0.4610% (0.04 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 6 structures by 0.77 A, kept. Not enough quality. Peak unassigned. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.33) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 10 chemical-shift based assignments, quality = 0.503, support = 3.2, residual support = 25.4: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 99.853% * 98.1254% (0.50 10.0 10.00 3.20 25.44) = 100.000% kept HG2 PRO 112 - HG2 PRO 31 16.49 +/- 4.63 0.089% * 0.0491% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 PRO 31 7.77 +/- 1.45 0.049% * 0.0192% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 PRO 31 17.69 +/- 3.89 0.001% * 0.9491% (0.49 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG2 PRO 31 14.23 +/- 3.69 0.004% * 0.0752% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 19.87 +/- 4.78 0.001% * 0.1035% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 PRO 31 17.39 +/- 2.69 0.000% * 0.4106% (0.21 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 13.14 +/- 2.67 0.001% * 0.0533% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HG2 PRO 31 21.22 +/- 4.95 0.000% * 0.1056% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 16.76 +/- 2.76 0.000% * 0.1092% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 1 diagonal assignment: HG2 PRO 31 - HG2 PRO 31 (0.53) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 0.0199, residual support = 0.0199: HB ILE 48 - QD2 LEU 17 16.46 +/- 2.35 50.668% * 41.4886% (0.69 0.02 0.02) = 65.698% kept HB3 GLU- 50 - QD2 LEU 17 18.12 +/- 4.07 36.784% * 27.0788% (0.45 0.02 0.02) = 31.130% kept HB ILE 48 - HG2 LYS+ 117 27.96 +/- 4.10 3.447% * 11.0183% (0.18 0.02 0.02) = 1.187% kept HB ILE 48 - HG3 LYS+ 117 27.89 +/- 4.01 3.816% * 8.0009% (0.13 0.02 0.02) = 0.954% kept HB3 GLU- 50 - HG2 LYS+ 117 29.15 +/- 5.21 2.731% * 7.1914% (0.12 0.02 0.02) = 0.614% kept HB3 GLU- 50 - HG3 LYS+ 117 29.09 +/- 4.87 2.554% * 5.2220% (0.09 0.02 0.02) = 0.417% Distance limit 5.50 A violated in 20 structures by 8.97 A, eliminated. Peak unassigned. Peak 2705 (0.73, 3.44, 66.58 ppm): 8 chemical-shift based assignments, quality = 0.435, support = 0.995, residual support = 21.1: QG2 ILE 48 - HA VAL 62 5.18 +/- 2.49 69.655% * 87.1152% (0.43 1.00 21.27) = 99.169% kept HG3 LYS+ 66 - HA VAL 62 8.77 +/- 2.25 11.121% * 2.9803% (0.75 0.02 0.02) = 0.542% kept QG2 VAL 40 - HA VAL 62 12.44 +/- 2.93 1.549% * 3.2937% (0.82 0.02 0.02) = 0.083% HG2 PRO 59 - HA VAL 62 9.09 +/- 2.22 8.567% * 0.5505% (0.14 0.02 0.02) = 0.077% HG3 LYS+ 44 - HA VAL 62 9.78 +/- 3.22 7.326% * 0.5505% (0.14 0.02 1.27) = 0.066% QD1 ILE 68 - HA VAL 62 11.62 +/- 2.07 0.843% * 3.5680% (0.89 0.02 0.02) = 0.049% QG2 ILE 101 - HA VAL 62 16.70 +/- 4.05 0.372% * 1.3391% (0.34 0.02 0.02) = 0.008% HG LEU 74 - HA VAL 62 18.39 +/- 3.44 0.568% * 0.6026% (0.15 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 4 structures by 0.29 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 1.03, residual support = 2.15: QD1 ILE 19 - HG2 PRO 31 6.92 +/- 2.19 29.874% * 43.8485% (0.34 1.16 2.47) = 65.477% kept HG12 ILE 19 - HG2 PRO 31 8.20 +/- 2.46 9.347% * 37.0143% (0.34 0.97 2.47) = 17.294% kept HG LEU 67 - HG2 PRO 31 10.45 +/- 5.22 18.973% * 17.0045% (0.22 0.69 0.64) = 16.126% kept QG2 VAL 94 - HG2 PRO 31 8.64 +/- 3.72 18.843% * 0.7659% (0.34 0.02 0.02) = 0.721% kept HG2 PRO 59 - HG2 PRO 31 14.19 +/- 5.03 9.801% * 0.4645% (0.21 0.02 0.02) = 0.228% QG2 ILE 101 - HG2 PRO 31 11.17 +/- 3.65 11.229% * 0.2364% (0.11 0.02 0.02) = 0.133% QG2 ILE 48 - HG2 PRO 31 10.59 +/- 2.31 1.636% * 0.1705% (0.08 0.02 0.02) = 0.014% QG1 VAL 62 - HG2 PRO 31 13.92 +/- 2.46 0.299% * 0.4954% (0.22 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 4 structures by 0.63 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 5 chemical-shift based assignments, quality = 0.0354, support = 3.44, residual support = 15.9: HN PHE 21 - HG2 LYS+ 20 4.21 +/- 0.88 72.402% * 31.7729% (0.03 4.04 19.72) = 79.480% kept HN MET 97 - HG2 LYS+ 20 9.06 +/- 2.87 8.631% * 34.0338% (0.09 1.23 1.68) = 10.149% kept HN ARG+ 22 - HG2 LYS+ 20 6.58 +/- 1.36 10.515% * 15.6008% (0.04 1.23 0.14) = 5.668% kept HN LEU 17 - HG2 LYS+ 20 8.36 +/- 2.03 7.395% * 18.3801% (0.09 0.66 0.02) = 4.696% kept HN THR 96 - HG2 LYS+ 20 11.18 +/- 2.96 1.057% * 0.2124% (0.03 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2711 (8.32, 1.46, 24.97 ppm): 6 chemical-shift based assignments, quality = 0.0181, support = 3.14, residual support = 5.79: HN GLU- 109 - HG3 LYS+ 108 3.97 +/- 1.06 99.788% * 86.6537% (0.02 3.14 5.79) = 99.993% kept HN GLY 114 - HG3 LYS+ 108 15.06 +/- 2.47 0.069% * 3.5066% (0.12 0.02 0.02) = 0.003% HN VAL 99 - HG3 LYS+ 108 20.16 +/- 4.36 0.047% * 2.9882% (0.10 0.02 0.02) = 0.002% HN ASN 76 - HG3 LYS+ 108 21.20 +/- 5.12 0.037% * 3.5775% (0.12 0.02 0.02) = 0.002% HN ALA 91 - HG3 LYS+ 108 17.95 +/- 3.73 0.054% * 1.1042% (0.04 0.02 0.02) = 0.001% HN GLU- 50 - HG3 LYS+ 108 27.80 +/- 6.98 0.006% * 2.1699% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 10 chemical-shift based assignments, quality = 0.0364, support = 4.6, residual support = 46.1: HA ASN 89 - QD1 LEU 17 5.37 +/- 1.31 44.556% * 39.1569% (0.03 4.33 47.57) = 49.795% kept HA ASN 89 - QD1 LEU 90 5.61 +/- 1.18 35.109% * 48.0589% (0.04 5.06 46.50) = 48.158% kept HA LYS+ 113 - QD1 LEU 17 10.04 +/- 4.04 6.970% * 9.1229% (0.13 0.25 0.02) = 1.815% kept HA LYS+ 113 - QD1 LEU 90 10.61 +/- 3.48 4.376% * 0.7546% (0.14 0.02 0.02) = 0.094% HA PRO 116 - QD1 LEU 90 10.31 +/- 2.75 2.623% * 0.6966% (0.13 0.02 0.02) = 0.052% HA ASP- 115 - QD1 LEU 90 11.49 +/- 3.30 2.220% * 0.6043% (0.11 0.02 0.02) = 0.038% HA ASP- 115 - QD1 LEU 17 11.95 +/- 3.30 1.264% * 0.5753% (0.11 0.02 0.02) = 0.021% HA PRO 116 - QD1 LEU 17 11.25 +/- 2.80 0.828% * 0.6632% (0.12 0.02 0.02) = 0.016% HA GLU- 107 - QD1 LEU 90 12.49 +/- 4.21 1.551% * 0.1882% (0.04 0.02 0.02) = 0.008% HA GLU- 107 - QD1 LEU 17 13.86 +/- 2.83 0.503% * 0.1792% (0.03 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 0.02, residual support = 0.02: HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 30.308% * 15.5965% (0.46 0.02 0.02) = 37.504% kept HA LYS+ 78 - HG3 LYS+ 108 23.83 +/- 6.73 7.209% * 26.9157% (0.80 0.02 0.02) = 15.396% kept HA LEU 17 - HG3 LYS+ 108 17.91 +/- 4.13 19.727% * 9.3666% (0.28 0.02 0.02) = 14.660% kept HA LYS+ 55 - HG3 LYS+ 108 28.05 +/- 9.38 10.775% * 13.3659% (0.40 0.02 0.02) = 11.426% kept HA THR 79 - HG3 LYS+ 108 22.05 +/- 6.34 13.637% * 8.4753% (0.25 0.02 0.02) = 9.170% kept HA VAL 73 - HG3 LYS+ 108 20.63 +/- 3.73 9.405% * 8.1051% (0.24 0.02 0.02) = 6.048% kept HB THR 46 - HG3 LYS+ 108 26.38 +/- 5.73 3.513% * 13.3659% (0.40 0.02 0.02) = 3.726% kept HA SER 77 - HG3 LYS+ 108 23.37 +/- 5.52 5.426% * 4.8090% (0.14 0.02 0.02) = 2.070% kept Distance limit 5.50 A violated in 19 structures by 7.06 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 16 chemical-shift based assignments, quality = 0.266, support = 5.06, residual support = 46.4: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 73.096% * 29.1559% (0.09 6.22 60.59) = 76.402% kept HB THR 46 - HG2 LYS+ 32 10.97 +/- 4.88 10.377% * 61.3337% (0.87 1.33 0.49) = 22.818% kept HB THR 46 - QB ALA 103 16.14 +/- 4.51 4.358% * 4.5831% (0.14 0.60 0.02) = 0.716% kept HA CYS 123 - QB ALA 103 9.66 +/- 3.86 7.236% * 0.1258% (0.12 0.02 0.02) = 0.033% HA ASN 89 - HG2 LYS+ 32 12.24 +/- 2.33 0.453% * 0.5636% (0.53 0.02 0.02) = 0.009% HA VAL 73 - HG2 LYS+ 32 11.34 +/- 3.26 0.508% * 0.3779% (0.35 0.02 0.02) = 0.007% HA SER 77 - QB ALA 103 13.14 +/- 3.56 1.291% * 0.1409% (0.13 0.02 0.02) = 0.007% HA ASN 76 - QB ALA 103 11.51 +/- 3.23 1.317% * 0.0953% (0.09 0.02 0.02) = 0.004% HA VAL 73 - QB ALA 103 9.58 +/- 1.88 1.170% * 0.0629% (0.06 0.02 0.02) = 0.003% HA ASN 76 - HG2 LYS+ 32 16.75 +/- 3.67 0.036% * 0.5727% (0.54 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 18.38 +/- 3.17 0.013% * 0.8468% (0.79 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 19.16 +/- 3.93 0.011% * 0.9255% (0.87 0.02 0.02) = 0.000% HA LYS+ 78 - QB ALA 103 14.39 +/- 3.25 0.102% * 0.0437% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG2 LYS+ 32 19.86 +/- 4.33 0.011% * 0.2625% (0.25 0.02 0.02) = 0.000% HA LYS+ 55 - QB ALA 103 20.23 +/- 4.94 0.019% * 0.1540% (0.14 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 22.05 +/- 3.52 0.003% * 0.7560% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 0.0198, residual support = 0.0198: HA LYS+ 117 - HG3 LYS+ 108 15.53 +/- 4.07 37.967% * 8.9665% (0.48 1.00 0.02 0.02) = 40.599% kept HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 20.466% * 7.9612% (0.42 1.00 0.02 0.02) = 19.431% kept HA VAL 73 - HG3 LYS+ 108 20.63 +/- 3.73 9.340% * 9.9015% (0.52 1.00 0.02 0.02) = 11.029% kept HA1 GLY 26 - HG3 LYS+ 108 23.65 +/- 7.35 6.840% * 9.9758% (0.53 1.00 0.02 0.02) = 8.138% kept T HA ALA 37 - HG3 LYS+ 108 30.03 +/- 5.97 1.772% * 30.8586% (0.16 10.00 0.02 0.02) = 6.523% kept HA2 GLY 26 - HG3 LYS+ 108 23.63 +/- 7.24 5.626% * 8.0058% (0.42 1.00 0.02 0.02) = 5.371% kept HA VAL 94 - HG3 LYS+ 108 21.81 +/- 3.55 5.803% * 6.0641% (0.32 1.00 0.02 0.02) = 4.197% kept HA ASN 57 - HG3 LYS+ 108 27.65 +/-10.12 9.450% * 2.7798% (0.15 1.00 0.02 0.02) = 3.133% kept HA THR 38 - HG3 LYS+ 108 29.20 +/- 5.69 1.235% * 4.8666% (0.26 1.00 0.02 0.02) = 0.717% kept HA LYS+ 60 - HG3 LYS+ 108 28.01 +/- 7.22 0.984% * 3.7524% (0.20 1.00 0.02 0.02) = 0.440% HB THR 61 - HG3 LYS+ 108 29.65 +/- 6.07 0.517% * 6.8677% (0.36 1.00 0.02 0.02) = 0.423% Distance limit 5.50 A violated in 20 structures by 5.99 A, eliminated. Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 24 chemical-shift based assignments, quality = 0.429, support = 6.21, residual support = 60.5: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 74.751% * 93.8408% (0.43 6.22 60.59) = 99.852% kept HA LYS+ 117 - QB ALA 103 9.36 +/- 2.70 3.802% * 1.5247% (0.54 0.08 0.02) = 0.083% HA2 GLY 26 - QB ALA 103 14.92 +/- 5.02 2.441% * 0.3755% (0.53 0.02 0.02) = 0.013% HA1 GLY 26 - QB ALA 103 15.17 +/- 5.27 2.341% * 0.3537% (0.50 0.02 0.02) = 0.012% HA VAL 73 - QB ALA 103 9.58 +/- 1.88 1.328% * 0.3822% (0.54 0.02 0.02) = 0.007% HA ASN 89 - HG3 LYS+ 20 9.36 +/- 1.94 2.042% * 0.2059% (0.29 0.02 1.86) = 0.006% HA VAL 94 - HG3 LYS+ 20 10.84 +/- 2.84 4.543% * 0.0892% (0.13 0.02 0.78) = 0.006% HA LYS+ 60 - HG3 LYS+ 20 13.98 +/- 5.50 2.268% * 0.1691% (0.24 0.02 0.79) = 0.005% HA VAL 94 - QB ALA 103 10.92 +/- 2.36 2.375% * 0.1307% (0.19 0.02 0.02) = 0.004% HA VAL 73 - HG3 LYS+ 20 10.13 +/- 1.94 0.801% * 0.2608% (0.37 0.02 0.02) = 0.003% HA1 GLY 26 - HG3 LYS+ 20 11.76 +/- 2.89 0.740% * 0.2413% (0.34 0.02 0.02) = 0.003% HA2 GLY 26 - HG3 LYS+ 20 11.23 +/- 2.67 0.625% * 0.2563% (0.36 0.02 0.02) = 0.002% HA TRP 51 - QB ALA 103 18.40 +/- 4.76 1.237% * 0.1183% (0.17 0.02 0.02) = 0.002% HA ASN 57 - HG3 LYS+ 20 17.57 +/- 4.88 0.210% * 0.1375% (0.20 0.02 0.02) = 0.000% HB THR 61 - HG3 LYS+ 20 15.65 +/- 4.51 0.149% * 0.1075% (0.15 0.02 0.02) = 0.000% HA ALA 37 - HG3 LYS+ 20 18.79 +/- 3.55 0.083% * 0.1480% (0.21 0.02 0.02) = 0.000% HA THR 38 - QB ALA 103 17.97 +/- 3.61 0.036% * 0.2928% (0.42 0.02 0.02) = 0.000% HA THR 38 - HG3 LYS+ 20 16.84 +/- 3.28 0.047% * 0.1998% (0.28 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 103 17.77 +/- 4.92 0.035% * 0.2478% (0.35 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 103 19.81 +/- 5.44 0.037% * 0.2016% (0.29 0.02 0.02) = 0.000% HA ALA 37 - QB ALA 103 18.89 +/- 3.85 0.030% * 0.2169% (0.31 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 LYS+ 20 17.84 +/- 2.33 0.020% * 0.2614% (0.37 0.02 0.02) = 0.000% HA TRP 51 - HG3 LYS+ 20 15.50 +/- 2.55 0.041% * 0.0807% (0.11 0.02 0.02) = 0.000% HB THR 61 - QB ALA 103 19.15 +/- 4.12 0.017% * 0.1575% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2717 (4.30, 0.91, 25.09 ppm): 26 chemical-shift based assignments, quality = 0.334, support = 3.58, residual support = 33.7: HA ASN 89 - QD1 LEU 17 5.37 +/- 1.31 22.626% * 60.3475% (0.33 4.33 47.57) = 65.026% kept HA LEU 90 - QD1 LEU 17 5.65 +/- 1.27 20.386% * 33.6391% (0.35 2.32 8.39) = 32.659% kept HA ARG+ 84 - QD1 LEU 17 8.10 +/- 4.06 22.916% * 1.0517% (0.08 0.33 0.17) = 1.148% kept HA VAL 73 - QD1 LEU 17 7.69 +/- 2.29 5.684% * 2.4286% (0.31 0.19 0.33) = 0.657% kept HA SER 85 - QD1 LEU 17 7.23 +/- 2.62 8.648% * 0.9698% (0.11 0.22 0.02) = 0.399% HA ALA 91 - QD1 LEU 17 6.89 +/- 1.74 11.809% * 0.0999% (0.12 0.02 0.13) = 0.056% HA PRO 104 - QD1 LEU 17 8.75 +/- 1.69 2.038% * 0.3061% (0.37 0.02 0.02) = 0.030% HA PRO 112 - QD1 LEU 17 11.88 +/- 3.22 2.194% * 0.1330% (0.16 0.02 0.02) = 0.014% HA THR 106 - QD1 LEU 17 11.46 +/- 2.37 0.574% * 0.2473% (0.30 0.02 0.02) = 0.007% HA ILE 29 - QD1 LEU 17 12.21 +/- 2.10 0.250% * 0.2223% (0.27 0.02 0.02) = 0.003% HA VAL 65 - HG3 LYS+ 63 8.23 +/- 0.91 1.789% * 0.0097% (0.01 0.02 0.02) = 0.001% HD3 PRO 59 - HG3 LYS+ 63 10.39 +/- 3.03 0.678% * 0.0122% (0.01 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 63 14.65 +/- 2.85 0.108% * 0.0301% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - QD1 LEU 17 17.88 +/- 3.83 0.030% * 0.0900% (0.11 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 63 12.73 +/- 3.05 0.216% * 0.0122% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QD1 LEU 17 21.03 +/- 3.41 0.015% * 0.0900% (0.11 0.02 0.02) = 0.000% HA VAL 65 - QD1 LEU 17 18.47 +/- 2.78 0.019% * 0.0721% (0.09 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 63 22.23 +/- 3.01 0.005% * 0.0343% (0.04 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 63 25.51 +/- 4.58 0.002% * 0.0414% (0.05 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 63 24.49 +/- 3.08 0.002% * 0.0377% (0.05 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 63 26.13 +/- 3.62 0.001% * 0.0392% (0.05 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 63 26.90 +/- 5.18 0.002% * 0.0180% (0.02 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 63 28.28 +/- 4.59 0.001% * 0.0334% (0.04 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 63 25.85 +/- 3.63 0.002% * 0.0122% (0.01 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 63 26.01 +/- 4.36 0.002% * 0.0087% (0.01 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 63 26.54 +/- 3.94 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 15 chemical-shift based assignments, quality = 0.287, support = 4.06, residual support = 32.1: O HA LYS+ 108 - HG3 LYS+ 108 2.93 +/- 0.63 99.193% * 97.7382% (0.29 10.0 4.06 32.14) = 99.999% kept HA THR 106 - HG3 LYS+ 108 8.33 +/- 1.19 0.634% * 0.0818% (0.24 1.0 0.02 0.24) = 0.001% HA GLU- 56 - HG3 LYS+ 108 27.58 +/- 9.48 0.074% * 0.1821% (0.53 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 LYS+ 108 15.81 +/- 3.29 0.030% * 0.1583% (0.47 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 0.019% * 0.1947% (0.57 1.0 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 108 16.66 +/- 3.05 0.012% * 0.1891% (0.56 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 108 26.47 +/- 8.75 0.010% * 0.1891% (0.56 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 108 18.20 +/- 3.81 0.006% * 0.2062% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 108 18.18 +/- 4.26 0.006% * 0.1821% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 LYS+ 108 20.52 +/- 4.83 0.004% * 0.2137% (0.63 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 108 17.65 +/- 3.35 0.006% * 0.0544% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 59 - HG3 LYS+ 108 27.23 +/- 8.44 0.003% * 0.0896% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 108 20.63 +/- 3.73 0.002% * 0.1303% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 108 29.10 +/- 8.32 0.001% * 0.1891% (0.56 1.0 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 108 29.74 +/- 4.88 0.000% * 0.2012% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 1 diagonal assignment: HA VAL 62 - HA VAL 62 (0.96) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 18 chemical-shift based assignments, quality = 0.108, support = 3.02, residual support = 22.5: T HA VAL 80 - QD1 LEU 17 9.92 +/- 4.73 17.421% * 66.9845% (0.12 10.00 1.41 0.73) = 52.728% kept HA ASN 89 - QD1 LEU 90 5.61 +/- 1.18 31.089% * 22.8286% (0.12 1.00 5.06 46.50) = 32.070% kept HA ASN 89 - QD1 LEU 17 5.37 +/- 1.31 41.432% * 8.0903% (0.05 1.00 4.33 47.57) = 15.146% kept HA1 GLY 71 - QD1 LEU 90 13.05 +/- 3.40 2.795% * 0.1584% (0.20 1.00 0.02 0.02) = 0.020% HA VAL 80 - QD1 LEU 90 11.64 +/- 2.98 1.183% * 0.2301% (0.29 1.00 0.02 0.02) = 0.012% HD3 PRO 31 - QD1 LEU 90 11.78 +/- 2.73 1.557% * 0.1492% (0.19 1.00 0.02 0.02) = 0.010% HD3 PRO 31 - QD1 LEU 17 10.23 +/- 1.99 1.461% * 0.0618% (0.08 1.00 0.02 0.02) = 0.004% HB2 SER 69 - QD1 LEU 90 14.81 +/- 3.54 0.841% * 0.0787% (0.10 1.00 0.02 0.02) = 0.003% HA1 GLY 71 - QD1 LEU 17 11.67 +/- 2.76 0.861% * 0.0656% (0.08 1.00 0.02 0.02) = 0.003% HB THR 79 - QD1 LEU 90 14.31 +/- 3.10 0.316% * 0.0866% (0.11 1.00 0.02 0.02) = 0.001% HB THR 79 - QD1 LEU 17 12.87 +/- 4.22 0.362% * 0.0358% (0.05 1.00 0.02 0.02) = 0.001% HA THR 39 - QD1 LEU 90 18.94 +/- 4.48 0.253% * 0.0456% (0.06 1.00 0.02 0.02) = 0.001% T HA ILE 48 - QD1 LEU 17 16.88 +/- 2.40 0.051% * 0.2193% (0.03 10.00 0.02 0.02) = 0.001% T HA VAL 62 - QD1 LEU 17 19.36 +/- 2.28 0.013% * 0.6935% (0.09 10.00 0.02 0.02) = 0.000% HB2 SER 69 - QD1 LEU 17 13.55 +/- 2.84 0.184% * 0.0326% (0.04 1.00 0.02 0.02) = 0.000% HA THR 39 - QD1 LEU 17 16.97 +/- 3.50 0.152% * 0.0189% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 62 - QD1 LEU 90 21.12 +/- 3.39 0.009% * 0.1675% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 48 - QD1 LEU 90 19.03 +/- 2.99 0.020% * 0.0530% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2721 (2.96, 1.42, 25.07 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 0.02, residual support = 0.02: HE3 LYS+ 113 - HG3 LYS+ 108 15.82 +/- 3.84 36.810% * 14.4524% (0.22 0.02 0.02) = 31.630% kept HE2 LYS+ 117 - HG3 LYS+ 108 17.65 +/- 4.56 30.730% * 12.9039% (0.19 0.02 0.02) = 23.577% kept HA1 GLY 58 - HG3 LYS+ 108 26.30 +/- 8.46 11.002% * 33.2067% (0.50 0.02 0.02) = 21.722% kept HB2 PHE 21 - HG3 LYS+ 108 21.43 +/- 4.93 9.101% * 30.4940% (0.46 0.02 0.02) = 16.500% kept HB3 ASN 76 - HG3 LYS+ 108 21.97 +/- 5.18 12.357% * 8.9429% (0.13 0.02 0.02) = 6.571% kept Distance limit 5.50 A violated in 20 structures by 6.61 A, eliminated. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.294, support = 1.23, residual support = 1.68: HG3 MET 97 - HG3 LYS+ 20 8.42 +/- 3.58 36.508% * 40.3959% (0.34 1.00 1.68) = 58.259% kept HE3 LYS+ 60 - HG3 LYS+ 20 13.35 +/- 6.00 15.165% * 42.1513% (0.34 1.05 0.79) = 25.251% kept HB2 HIS+ 98 - HG3 LYS+ 20 8.22 +/- 3.46 27.576% * 14.7106% (0.05 2.37 3.15) = 16.025% kept HA1 GLY 58 - HG3 LYS+ 20 13.83 +/- 4.46 8.011% * 0.5176% (0.22 0.02 0.02) = 0.164% HG3 MET 97 - QB ALA 103 12.59 +/- 2.96 3.824% * 0.7950% (0.34 0.02 0.02) = 0.120% HE3 LYS+ 60 - QB ALA 103 17.30 +/- 6.05 3.591% * 0.7950% (0.34 0.02 0.02) = 0.113% HA1 GLY 58 - QB ALA 103 17.48 +/- 4.77 2.804% * 0.5117% (0.22 0.02 0.02) = 0.057% HB2 HIS+ 98 - QB ALA 103 12.56 +/- 2.06 2.521% * 0.1229% (0.05 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 5 structures by 0.94 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 8 chemical-shift based assignments, quality = 0.388, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HG2 LYS+ 32 12.09 +/- 4.65 23.856% * 23.5531% (0.56 0.02 0.02) = 42.307% kept HG3 MET 97 - HG2 LYS+ 32 10.96 +/- 3.74 26.941% * 10.5831% (0.25 0.02 0.02) = 21.468% kept HB2 HIS+ 98 - QB ALA 103 12.56 +/- 2.06 9.765% * 12.1197% (0.29 0.02 0.02) = 8.911% kept HA1 GLY 58 - HG2 LYS+ 32 15.27 +/- 3.37 4.984% * 19.2471% (0.45 0.02 0.02) = 7.223% kept HG3 MET 97 - QB ALA 103 12.59 +/- 2.96 13.385% * 5.4457% (0.13 0.02 0.02) = 5.488% kept HE3 LYS+ 60 - HG2 LYS+ 32 15.20 +/- 3.88 5.660% * 12.6421% (0.30 0.02 0.02) = 5.387% kept HA1 GLY 58 - QB ALA 103 17.48 +/- 4.77 6.516% * 9.9040% (0.23 0.02 0.02) = 4.859% kept HE3 LYS+ 60 - QB ALA 103 17.30 +/- 6.05 8.895% * 6.5052% (0.15 0.02 0.02) = 4.357% kept Distance limit 5.50 A violated in 16 structures by 2.29 A, eliminated. Peak unassigned. Peak 2727 (2.06, 3.43, 66.46 ppm): 13 chemical-shift based assignments, quality = 0.374, support = 3.15, residual support = 47.2: O HB VAL 62 - HA VAL 62 2.67 +/- 0.28 97.047% * 98.8284% (0.37 10.0 3.15 47.17) = 99.997% kept HG3 ARG+ 53 - HA VAL 62 11.26 +/- 4.77 1.020% * 0.2274% (0.86 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HA VAL 62 7.96 +/- 2.65 1.747% * 0.0352% (0.13 1.0 0.02 7.83) = 0.001% HB2 GLU- 45 - HA VAL 62 9.65 +/- 3.25 0.149% * 0.1651% (0.63 1.0 0.02 5.36) = 0.000% HB2 LEU 43 - HA VAL 62 12.40 +/- 2.24 0.033% * 0.0421% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 62 21.50 +/- 3.59 0.001% * 0.2039% (0.77 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 24.17 +/- 5.50 0.001% * 0.0668% (0.25 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 25.08 +/- 2.86 0.000% * 0.0988% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 26.94 +/- 7.56 0.001% * 0.0371% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 24.66 +/- 5.27 0.000% * 0.0535% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 30.48 +/- 5.66 0.000% * 0.1555% (0.59 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 25.00 +/- 5.40 0.000% * 0.0535% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 62 28.05 +/- 6.00 0.000% * 0.0325% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 6 chemical-shift based assignments, quality = 0.389, support = 0.02, residual support = 0.02: HB3 MET 126 - HG3 LYS+ 108 17.46 +/- 6.09 34.733% * 25.5622% (0.47 0.02 0.02) = 48.761% kept HB VAL 99 - HG3 LYS+ 108 19.65 +/- 4.48 14.178% * 22.5711% (0.41 0.02 0.02) = 17.575% kept HG3 ARG+ 84 - HG3 LYS+ 108 18.78 +/- 4.49 20.355% * 14.2171% (0.26 0.02 0.02) = 15.893% kept HD3 LYS+ 55 - HG3 LYS+ 108 27.79 +/- 9.47 6.905% * 22.5711% (0.41 0.02 0.02) = 8.559% kept HB3 ARG+ 22 - HG3 LYS+ 108 20.44 +/- 7.10 19.349% * 6.7381% (0.12 0.02 0.02) = 7.160% kept HB3 MET 97 - HG3 LYS+ 108 22.73 +/- 3.83 4.480% * 8.3404% (0.15 0.02 0.02) = 2.052% kept Distance limit 3.31 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 1 diagonal assignment: HG3 LYS+ 108 - HG3 LYS+ 108 (0.52) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.0745, support = 0.02, residual support = 0.204: QG2 THR 106 - HG3 LYS+ 108 7.62 +/- 1.47 74.793% * 12.5236% (0.08 0.02 0.24) = 82.345% kept HD3 LYS+ 111 - HG3 LYS+ 108 10.82 +/- 2.48 19.578% * 6.6183% (0.04 0.02 0.02) = 11.391% kept QB ALA 33 - HG3 LYS+ 108 20.27 +/- 5.47 2.773% * 8.9338% (0.06 0.02 0.02) = 2.178% kept HG LEU 74 - HG3 LYS+ 108 19.22 +/- 3.37 0.879% * 23.6228% (0.15 0.02 0.02) = 1.826% kept HG3 PRO 59 - HG3 LYS+ 108 26.59 +/- 8.74 0.645% * 20.6480% (0.13 0.02 0.02) = 1.171% kept HG3 LYS+ 32 - HG3 LYS+ 108 22.25 +/- 5.11 0.694% * 8.9338% (0.06 0.02 0.02) = 0.545% kept HB2 LEU 74 - HG3 LYS+ 108 19.51 +/- 3.35 0.585% * 9.7860% (0.06 0.02 0.02) = 0.503% kept HB3 LYS+ 66 - HG3 LYS+ 108 27.01 +/- 3.77 0.052% * 8.9338% (0.06 0.02 0.02) = 0.041% Distance limit 4.39 A violated in 17 structures by 2.68 A, eliminated. Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 2 chemical-shift based assignments, quality = 0.0446, support = 2.68, residual support = 10.3: HG13 ILE 100 - HG2 LYS+ 20 4.70 +/- 2.36 77.771% * 26.5422% (0.03 2.42 11.07) = 55.833% kept HG LEU 74 - HG2 LYS+ 20 7.08 +/- 2.17 22.229% * 73.4578% (0.06 3.00 9.32) = 44.167% kept Distance limit 3.78 A violated in 3 structures by 0.48 A, kept. Peak 2798 (0.87, 0.86, 25.07 ppm): 3 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG3 LYS+ 117 - HG3 LYS+ 117 (0.25) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.16) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 4.39, residual support = 21.3: T QD1 ILE 48 - HA VAL 62 4.45 +/- 1.78 78.343% * 93.0233% (0.43 10.00 4.45 21.27) = 97.969% kept HG12 ILE 48 - HA VAL 62 6.03 +/- 1.81 21.657% * 6.9767% (0.43 1.00 1.50 21.27) = 2.031% kept Distance limit 5.50 A violated in 1 structures by 0.24 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 3 chemical-shift based assignments, quality = 0.155, support = 3.71, residual support = 42.7: O HA LYS+ 72 - HG3 LYS+ 72 2.85 +/- 0.59 99.859% * 99.7399% (0.15 10.0 3.71 42.68) = 100.000% kept HA ASN 89 - HG3 LYS+ 72 12.86 +/- 3.06 0.139% * 0.0855% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HG3 LYS+ 72 24.09 +/- 3.84 0.001% * 0.1746% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.52, support = 3.76, residual support = 42.4: O HA LYS+ 32 - HG3 LYS+ 32 3.16 +/- 0.77 85.042% * 99.1147% (0.52 10.0 3.76 42.43) = 99.995% kept HB THR 46 - HG3 LYS+ 32 10.31 +/- 5.00 14.128% * 0.0239% (0.13 1.0 0.02 0.49) = 0.004% HA VAL 73 - HG3 LYS+ 32 11.48 +/- 2.85 0.211% * 0.0742% (0.39 1.0 0.02 0.02) = 0.000% HA ILE 100 - HG3 LYS+ 32 12.70 +/- 3.16 0.166% * 0.0773% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG3 LYS+ 32 11.71 +/- 3.23 0.224% * 0.0304% (0.16 1.0 0.02 0.35) = 0.000% HA ILE 101 - HG3 LYS+ 32 13.32 +/- 2.90 0.056% * 0.0718% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 32 12.40 +/- 2.42 0.044% * 0.0862% (0.45 1.0 0.02 0.02) = 0.000% HA ALA 103 - HG3 LYS+ 32 15.12 +/- 3.77 0.034% * 0.1043% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG3 LYS+ 32 15.59 +/- 4.50 0.052% * 0.0466% (0.24 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 32 16.83 +/- 3.44 0.020% * 0.1093% (0.57 1.0 0.02 0.02) = 0.000% HA PRO 86 - HG3 LYS+ 32 17.55 +/- 3.27 0.007% * 0.0883% (0.46 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 18.43 +/- 2.92 0.006% * 0.0664% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 32 18.64 +/- 4.19 0.010% * 0.0239% (0.13 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 32 22.31 +/- 3.44 0.002% * 0.0828% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 8 chemical-shift based assignments, quality = 0.504, support = 1.83, residual support = 42.7: O T HE3 LYS+ 72 - HG3 LYS+ 72 3.21 +/- 0.70 99.843% * 96.9653% (0.50 10.0 10.00 1.83 42.68) = 100.000% kept T HE3 LYS+ 81 - HG3 LYS+ 72 17.93 +/- 3.47 0.019% * 0.9761% (0.51 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG3 LYS+ 72 13.54 +/- 2.59 0.082% * 0.0593% (0.31 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 72 23.61 +/- 4.81 0.003% * 0.9589% (0.50 1.0 10.00 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HG3 LYS+ 72 25.46 +/- 4.92 0.002% * 0.9589% (0.50 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 72 14.92 +/- 4.16 0.047% * 0.0218% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 72 22.61 +/- 4.58 0.002% * 0.0262% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 72 26.87 +/- 5.29 0.001% * 0.0334% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2830 (2.81, 1.12, 24.83 ppm): 8 chemical-shift based assignments, quality = 0.642, support = 2.8, residual support = 42.4: O HE3 LYS+ 32 - HG3 LYS+ 32 3.35 +/- 0.54 99.698% * 99.5671% (0.64 10.0 2.80 42.43) = 100.000% kept HE3 LYS+ 111 - HG3 LYS+ 32 21.59 +/- 5.09 0.067% * 0.1053% (0.68 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HG3 LYS+ 32 12.44 +/- 3.35 0.150% * 0.0395% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 32 14.79 +/- 3.66 0.042% * 0.0904% (0.58 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HG3 LYS+ 32 15.23 +/- 3.71 0.030% * 0.0913% (0.59 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HG3 LYS+ 32 17.94 +/- 4.13 0.010% * 0.0234% (0.15 1.0 0.02 0.02) = 0.000% HB3 ASN 119 - HG3 LYS+ 32 25.30 +/- 4.34 0.002% * 0.0596% (0.38 1.0 0.02 0.02) = 0.000% HB2 ASN 119 - HG3 LYS+ 32 24.75 +/- 4.26 0.002% * 0.0234% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 18 chemical-shift based assignments, quality = 0.344, support = 3.67, residual support = 42.4: O T HB3 LYS+ 32 - HG2 LYS+ 32 2.74 +/- 0.26 47.679% * 75.9038% (0.41 10.0 10.00 3.64 42.43) = 77.543% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.78 +/- 0.24 45.120% * 23.2202% (0.12 10.0 1.00 3.77 42.43) = 22.448% kept HB ILE 19 - HG2 LYS+ 32 6.57 +/- 2.16 2.065% * 0.1132% (0.61 1.0 1.00 0.02 0.02) = 0.005% HG LEU 17 - QB ALA 103 6.92 +/- 2.17 2.033% * 0.0488% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 90 - QB ALA 103 6.95 +/- 1.89 2.297% * 0.0251% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - HG2 LYS+ 32 8.76 +/- 2.13 0.185% * 0.0440% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QB ALA 103 13.88 +/- 3.46 0.368% * 0.0194% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - QB ALA 103 9.27 +/- 1.97 0.073% * 0.0498% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG LEU 17 - HG2 LYS+ 32 12.57 +/- 2.94 0.018% * 0.1110% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QB ALA 103 12.27 +/- 2.84 0.052% * 0.0334% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 32 15.10 +/- 4.01 0.010% * 0.1150% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 32 13.59 +/- 2.99 0.016% * 0.0571% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QB ALA 103 13.70 +/- 4.19 0.039% * 0.0143% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 15.11 +/- 3.68 0.005% * 0.1052% (0.56 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QB ALA 103 12.84 +/- 2.77 0.026% * 0.0102% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 103 17.38 +/- 5.66 0.005% * 0.0506% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QB ALA 103 17.44 +/- 5.26 0.004% * 0.0463% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 14.58 +/- 2.59 0.004% * 0.0326% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 4.72, residual support = 42.4: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 97.692% * 99.0714% (0.62 10.0 1.00 4.72 42.43) = 99.999% kept QG2 THR 46 - HG3 LYS+ 32 9.01 +/- 4.50 2.284% * 0.0200% (0.13 1.0 1.00 0.02 0.49) = 0.000% T HG LEU 74 - HG3 LYS+ 32 10.32 +/- 3.50 0.018% * 0.7973% (0.50 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 11.17 +/- 3.03 0.005% * 0.0734% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 18.15 +/- 3.67 0.000% * 0.0379% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.63) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2844 (6.75, 0.90, 24.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2846 (2.49, 0.90, 24.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2847 (1.48, 3.43, 65.83 ppm): 10 chemical-shift based assignments, quality = 0.224, support = 1.01, residual support = 1.26: QB ALA 70 - HB2 SER 69 4.55 +/- 0.52 69.477% * 31.7852% (0.23 0.91 0.83) = 91.240% kept HB3 LEU 67 - HA ILE 48 10.08 +/- 2.60 2.382% * 56.7900% (0.12 3.17 7.96) = 5.588% kept HB3 LEU 67 - HB2 SER 69 7.33 +/- 1.30 7.256% * 10.1979% (0.20 0.34 1.97) = 3.057% kept HB2 LYS+ 72 - HB2 SER 69 7.79 +/- 3.00 19.888% * 0.1298% (0.04 0.02 0.34) = 0.107% HG LEU 74 - HB2 SER 69 11.90 +/- 2.81 0.800% * 0.1860% (0.06 0.02 0.02) = 0.006% QB ALA 70 - HA ILE 48 15.12 +/- 1.95 0.077% * 0.4238% (0.14 0.02 0.02) = 0.001% HG LEU 74 - HA ILE 48 16.12 +/- 3.05 0.090% * 0.1125% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA ILE 48 18.94 +/- 2.93 0.016% * 0.0785% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ILE 48 27.53 +/- 5.85 0.011% * 0.1117% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 SER 69 27.13 +/- 4.06 0.002% * 0.1848% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 7.51, residual support = 159.4: O QG2 ILE 48 - HA ILE 48 2.73 +/- 0.35 98.242% * 99.5419% (0.15 10.0 7.51 159.37) = 99.999% kept HG LEU 67 - HA ILE 48 11.03 +/- 2.98 0.676% * 0.0472% (0.07 1.0 0.02 7.96) = 0.000% HG2 PRO 59 - HA ILE 48 9.43 +/- 2.51 0.461% * 0.0514% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 48 10.03 +/- 2.88 0.408% * 0.0514% (0.08 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA ILE 48 10.01 +/- 1.98 0.125% * 0.0919% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 48 10.79 +/- 1.99 0.052% * 0.1107% (0.16 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HA ILE 48 14.91 +/- 3.36 0.015% * 0.0877% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 16.12 +/- 3.05 0.021% * 0.0177% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2853 (4.98, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2854 (4.44, 4.09, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2855 (4.25, 4.10, 65.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (3.55, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.0653, support = 0.02, residual support = 0.02: HA ILE 48 - HB3 SER 69 14.39 +/- 2.70 23.723% * 47.6272% (0.09 0.02 0.02) = 46.928% kept HD2 PRO 31 - HB3 SER 69 10.92 +/- 3.46 61.750% * 10.9466% (0.02 0.02 0.02) = 28.076% kept HA ASN 89 - HB3 SER 69 15.39 +/- 3.32 14.528% * 41.4262% (0.08 0.02 0.02) = 24.997% kept Distance limit 4.60 A violated in 20 structures by 4.71 A, eliminated. Peak unassigned. Peak 2860 (1.55, 4.09, 65.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2865 (9.32, 0.29, 23.82 ppm): 1 chemical-shift based assignment, quality = 0.286, support = 2.54, residual support = 7.55: HN ILE 29 - QD2 LEU 23 6.45 +/- 2.15 100.000% *100.0000% (0.29 2.54 7.55) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 1.38 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 6 chemical-shift based assignments, quality = 0.722, support = 0.629, residual support = 1.11: HA LYS+ 113 - QD2 LEU 23 13.56 +/- 6.69 26.076% * 65.9179% (0.83 0.68 1.41) = 78.673% kept HA GLU- 107 - QD2 LEU 23 16.84 +/- 7.42 20.667% * 11.5380% (0.41 0.24 0.02) = 10.914% kept HA ASN 89 - QD2 LEU 23 13.48 +/- 3.32 10.568% * 19.4871% (0.22 0.75 0.02) = 9.426% kept HA MET 97 - QD2 LEU 23 12.49 +/- 2.91 34.546% * 0.3261% (0.14 0.02 0.02) = 0.516% kept HA ASP- 115 - QD2 LEU 23 16.49 +/- 5.68 6.482% * 1.1964% (0.51 0.02 0.02) = 0.355% HA PRO 116 - QD2 LEU 23 16.64 +/- 5.00 1.661% * 1.5345% (0.66 0.02 0.02) = 0.117% Distance limit 5.50 A violated in 10 structures by 2.52 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 5 chemical-shift based assignments, quality = 0.102, support = 5.5, residual support = 46.4: HA ASN 89 - QD2 LEU 90 5.23 +/- 0.67 83.114% * 95.8852% (0.10 5.51 46.50) = 99.730% kept HA PRO 116 - QD2 LEU 90 10.59 +/- 2.98 6.410% * 1.3524% (0.40 0.02 0.02) = 0.108% HA LYS+ 113 - QD2 LEU 90 10.59 +/- 3.61 6.435% * 1.2485% (0.37 0.02 0.02) = 0.101% HA ASP- 115 - QD2 LEU 90 11.71 +/- 3.42 3.676% * 1.3052% (0.38 0.02 0.02) = 0.060% HA VAL 40 - QD2 LEU 90 16.53 +/- 4.10 0.364% * 0.2087% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.15 A, kept. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.814, support = 3.79, residual support = 42.6: O T HB2 LEU 23 - QD2 LEU 23 2.62 +/- 0.43 67.047% * 57.0829% (0.86 10.0 10.00 4.23 51.31) = 80.073% kept T HB ILE 29 - QD2 LEU 23 5.78 +/- 2.72 22.408% * 42.4764% (0.64 1.0 10.00 2.01 7.55) = 19.914% kept HB3 GLU- 56 - QD2 LEU 23 8.26 +/- 3.39 7.225% * 0.0585% (0.88 1.0 1.00 0.02 0.02) = 0.009% HB3 GLN 102 - QD2 LEU 23 11.44 +/- 4.48 3.137% * 0.0571% (0.86 1.0 1.00 0.02 0.36) = 0.004% HB3 GLU- 54 - QD2 LEU 23 9.79 +/- 2.25 0.079% * 0.0555% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD2 LEU 23 11.47 +/- 2.76 0.021% * 0.0617% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 14.50 +/- 6.31 0.049% * 0.0211% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QD2 LEU 23 17.95 +/- 6.57 0.008% * 0.0473% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 13.00 +/- 2.36 0.014% * 0.0191% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 18.87 +/- 5.63 0.005% * 0.0325% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 16.54 +/- 4.59 0.004% * 0.0254% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 23 18.57 +/- 3.32 0.001% * 0.0517% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 16.34 +/- 3.02 0.002% * 0.0108% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.836, support = 3.8, residual support = 51.3: O HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 98.746% * 98.2909% (0.84 10.0 1.00 3.80 51.31) = 99.996% kept T HG12 ILE 101 - QD2 LEU 23 11.45 +/- 4.18 0.376% * 0.9154% (0.78 1.0 10.00 0.02 0.02) = 0.004% HB3 ARG+ 22 - QD2 LEU 23 5.99 +/- 1.27 0.736% * 0.0709% (0.60 1.0 1.00 0.02 6.10) = 0.001% HB ILE 100 - QD2 LEU 23 10.10 +/- 3.01 0.053% * 0.0915% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 23 11.88 +/- 2.75 0.016% * 0.0915% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 23 14.64 +/- 6.02 0.037% * 0.0217% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - QD2 LEU 23 12.11 +/- 2.87 0.010% * 0.0620% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 14.62 +/- 6.02 0.022% * 0.0244% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD2 LEU 23 17.42 +/- 3.73 0.001% * 0.3738% (0.32 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 19.32 +/- 4.28 0.003% * 0.0577% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.76) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 1 diagonal assignment: QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2940 (7.87, 4.01, 64.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2941 (4.30, 0.85, 23.55 ppm): 22 chemical-shift based assignments, quality = 0.206, support = 3.41, residual support = 19.0: HA LEU 90 - QD2 LEU 90 2.91 +/- 0.88 70.930% * 31.2509% (0.21 3.16 15.49) = 87.093% kept HA ASN 89 - QD2 LEU 90 5.23 +/- 0.67 4.667% * 61.1085% (0.23 5.51 46.50) = 11.206% kept HA ALA 91 - QD2 LEU 90 5.20 +/- 0.98 6.766% * 6.1295% (0.05 2.39 15.86) = 1.630% kept HA PRO 104 - QD2 LEU 90 7.75 +/- 1.75 1.960% * 0.2584% (0.27 0.02 0.34) = 0.020% HA PRO 112 - QD2 LEU 90 11.87 +/- 3.37 3.165% * 0.1466% (0.15 0.02 0.02) = 0.018% HA VAL 73 - QD2 LEU 90 9.09 +/- 2.02 1.608% * 0.2087% (0.22 0.02 0.02) = 0.013% HA THR 106 - QG1 VAL 122 6.94 +/- 3.09 7.316% * 0.0382% (0.04 0.02 0.41) = 0.011% HA SER 85 - QD2 LEU 90 7.49 +/- 1.77 1.530% * 0.0454% (0.05 0.02 0.02) = 0.003% HA THR 106 - QD2 LEU 90 10.30 +/- 2.88 0.424% * 0.1571% (0.16 0.02 0.02) = 0.003% HA PRO 104 - QG1 VAL 122 8.90 +/- 3.28 0.599% * 0.0629% (0.07 0.02 1.41) = 0.001% HA ASN 89 - QG1 VAL 122 10.88 +/- 2.80 0.605% * 0.0540% (0.06 0.02 0.02) = 0.001% HA ILE 29 - QD2 LEU 90 13.86 +/- 2.72 0.049% * 0.2163% (0.22 0.02 0.02) = 0.000% HA LEU 90 - QG1 VAL 122 12.31 +/- 3.00 0.091% * 0.0482% (0.05 0.02 0.02) = 0.000% HA PRO 112 - QG1 VAL 122 12.10 +/- 3.79 0.114% * 0.0357% (0.04 0.02 0.02) = 0.000% HA VAL 73 - QG1 VAL 122 16.13 +/- 3.34 0.043% * 0.0508% (0.05 0.02 0.02) = 0.000% HA SER 85 - QG1 VAL 122 12.02 +/- 2.94 0.059% * 0.0110% (0.01 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 122 17.90 +/- 4.95 0.010% * 0.0526% (0.05 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 90 19.40 +/- 4.03 0.011% * 0.0454% (0.05 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 122 13.75 +/- 3.14 0.031% * 0.0125% (0.01 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 122 21.54 +/- 7.21 0.019% * 0.0110% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 90 22.70 +/- 3.59 0.001% * 0.0454% (0.05 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 122 24.44 +/- 7.58 0.003% * 0.0110% (0.01 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.26, residual support = 8.72: HN THR 24 - QG2 THR 24 3.12 +/- 0.73 100.000% *100.0000% (0.78 3.26 8.72) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.502, support = 3.92, residual support = 15.1: HN ILE 100 - QG1 VAL 99 3.21 +/- 0.72 93.702% * 99.7314% (0.50 3.92 15.08) = 99.982% kept HN LEU 23 - QG1 VAL 99 9.41 +/- 3.58 6.298% * 0.2686% (0.27 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2968 (8.31, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2969 (8.30, 3.84, 64.57 ppm): 6 chemical-shift based assignments, quality = 0.0429, support = 1.49, residual support = 7.33: HN ASN 89 - HB2 SER 85 4.77 +/- 1.41 76.123% * 85.9562% (0.04 1.51 7.41) = 98.848% kept HN ALA 91 - HB2 SER 85 7.75 +/- 2.48 12.553% * 4.4829% (0.17 0.02 0.02) = 0.850% kept HN ASN 76 - HB2 SER 85 10.67 +/- 2.70 6.063% * 1.8802% (0.07 0.02 0.02) = 0.172% HN GLY 114 - HB2 SER 85 9.85 +/- 3.15 4.634% * 1.4116% (0.05 0.02 0.02) = 0.099% HN VAL 99 - HB2 SER 85 13.44 +/- 2.37 0.415% * 3.4952% (0.13 0.02 0.02) = 0.022% HN ASP- 28 - HB2 SER 85 16.92 +/- 4.10 0.212% * 2.7739% (0.10 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): 6 chemical-shift based assignments, quality = 0.504, support = 0.02, residual support = 0.02: HA MET 97 - QG2 THR 24 15.30 +/- 3.87 33.049% * 18.5599% (0.43 0.02 0.02) = 33.527% kept HA GLU- 107 - QG2 THR 24 18.96 +/- 6.51 14.829% * 33.0752% (0.78 0.02 0.02) = 26.808% kept HA LYS+ 113 - QG2 THR 24 16.06 +/- 5.98 23.394% * 20.0611% (0.47 0.02 0.02) = 25.652% kept HA ASN 89 - QG2 THR 24 16.45 +/- 3.79 12.665% * 8.9890% (0.21 0.02 0.02) = 6.223% kept HA ASP- 115 - QG2 THR 24 18.42 +/- 6.41 11.013% * 7.5459% (0.18 0.02 0.02) = 4.542% kept HA PRO 116 - QG2 THR 24 18.55 +/- 5.78 5.049% * 11.7688% (0.28 0.02 0.02) = 3.248% kept Distance limit 5.50 A violated in 18 structures by 4.61 A, eliminated. Peak unassigned. Peak 2973 (4.72, 1.01, 23.11 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 0.6, residual support = 0.0365: HA2 GLY 30 - QG1 VAL 99 7.47 +/- 2.58 53.387% * 60.3352% (0.80 0.65 0.02) = 86.467% kept HA PRO 31 - QG1 VAL 99 9.64 +/- 2.33 10.571% * 31.0923% (0.99 0.27 0.21) = 8.823% kept HA ASN 89 - QG1 VAL 99 9.36 +/- 2.20 22.147% * 7.6571% (0.31 0.21 0.02) = 4.552% kept HA VAL 40 - QG1 VAL 99 13.60 +/- 3.98 11.417% * 0.4030% (0.17 0.02 0.02) = 0.124% HA MET 118 - QG1 VAL 99 16.02 +/- 3.55 2.477% * 0.5124% (0.22 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 12 structures by 1.26 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2974 (4.72, 0.95, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2975 (4.44, 1.54, 23.11 ppm): 13 chemical-shift based assignments, quality = 0.778, support = 1.26, residual support = 8.72: O HB THR 24 - QG2 THR 24 2.17 +/- 0.01 99.624% * 98.8579% (0.78 10.0 1.26 8.72) = 100.000% kept HA PRO 86 - QG2 THR 24 19.00 +/- 5.20 0.215% * 0.0642% (0.32 1.0 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 24 12.81 +/- 3.51 0.073% * 0.1508% (0.75 1.0 0.02 0.02) = 0.000% HA GLU- 50 - QG2 THR 24 11.98 +/- 2.77 0.043% * 0.1218% (0.60 1.0 0.02 0.02) = 0.000% HA ILE 100 - QG2 THR 24 12.81 +/- 3.26 0.023% * 0.0774% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 THR 24 16.94 +/- 6.13 0.004% * 0.1508% (0.75 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 24 16.45 +/- 3.79 0.004% * 0.1282% (0.63 1.0 0.02 0.02) = 0.000% HA ILE 101 - QG2 THR 24 13.95 +/- 3.79 0.006% * 0.0844% (0.42 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 24 16.53 +/- 4.65 0.004% * 0.0470% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 24 17.98 +/- 2.32 0.001% * 0.1426% (0.71 1.0 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 24 20.50 +/- 6.84 0.002% * 0.0642% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 15.17 +/- 2.06 0.001% * 0.0581% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 24 15.41 +/- 2.41 0.001% * 0.0524% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 11 chemical-shift based assignments, quality = 0.193, support = 2.27, residual support = 2.8: T HA SER 88 - HB2 SER 85 6.02 +/- 1.78 31.602% * 75.2310% (0.18 10.00 1.48 0.20) = 63.981% kept HA ASN 89 - HB2 SER 85 5.05 +/- 1.76 56.762% * 23.5485% (0.22 1.00 3.68 7.41) = 35.971% kept HA VAL 73 - HB2 SER 85 9.74 +/- 2.79 9.044% * 0.1663% (0.29 1.00 0.02 0.02) = 0.040% HA LYS+ 117 - HB2 SER 85 11.81 +/- 2.12 1.207% * 0.0880% (0.15 1.00 0.02 0.02) = 0.003% HA THR 38 - HB2 SER 85 20.39 +/- 3.34 0.425% * 0.1543% (0.27 1.00 0.02 0.02) = 0.002% HA ALA 37 - HB2 SER 85 21.34 +/- 3.53 0.351% * 0.1668% (0.29 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - HB2 SER 85 18.96 +/- 4.78 0.190% * 0.1081% (0.19 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB2 SER 85 19.29 +/- 5.11 0.298% * 0.0516% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 21.89 +/- 4.90 0.071% * 0.1639% (0.28 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 85 23.29 +/- 3.94 0.033% * 0.1543% (0.27 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 24.81 +/- 5.22 0.017% * 0.1672% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.24 A, kept. Not enough quality. Peak unassigned. Peak 2977 (4.37, 3.72, 64.56 ppm): 11 chemical-shift based assignments, quality = 0.0561, support = 2.31, residual support = 7.51: HA2 GLY 26 - HB3 SER 27 5.47 +/- 0.55 42.059% * 47.0553% (0.07 1.96 7.58) = 54.434% kept HA1 GLY 26 - HB3 SER 27 5.42 +/- 0.44 43.653% * 37.2268% (0.04 2.77 7.58) = 44.696% kept HA ASN 89 - HB3 SER 27 17.05 +/- 4.80 2.238% * 11.6027% (0.07 0.50 0.02) = 0.714% kept HA TRP 51 - HB3 SER 27 10.65 +/- 3.55 6.992% * 0.4798% (0.07 0.02 0.02) = 0.092% HA ASN 57 - HB3 SER 27 15.74 +/- 4.06 1.611% * 0.5782% (0.08 0.02 0.02) = 0.026% HA SER 88 - HB3 SER 27 18.64 +/- 6.29 2.022% * 0.2686% (0.04 0.02 0.02) = 0.015% HA LYS+ 60 - HB3 SER 27 14.20 +/- 3.81 0.538% * 0.5978% (0.09 0.02 0.02) = 0.009% HA ALA 37 - HB3 SER 27 22.20 +/- 5.03 0.425% * 0.5873% (0.09 0.02 0.02) = 0.007% HA THR 38 - HB3 SER 27 19.74 +/- 4.74 0.241% * 0.5938% (0.09 0.02 0.02) = 0.004% HA VAL 73 - HB3 SER 27 17.63 +/- 3.16 0.118% * 0.5981% (0.09 0.02 0.02) = 0.002% HA LYS+ 117 - HB3 SER 27 23.00 +/- 6.59 0.101% * 0.4116% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2978 (4.29, 0.94, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 1 diagonal assignment: HB3 SER 85 - HB3 SER 85 (0.04) kept Peak 2981 (4.09, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: HA LYS+ 44 - QG2 THR 24 13.02 +/- 2.09 12.660% * 13.9614% (0.66 0.02 0.02) = 18.513% kept HA ASN 89 - QG2 THR 24 16.45 +/- 3.79 7.660% * 19.9320% (0.94 0.02 0.02) = 15.991% kept HA ARG+ 53 - QG2 THR 24 11.28 +/- 2.46 34.043% * 4.4541% (0.21 0.02 0.02) = 15.882% kept HA LYS+ 63 - QG2 THR 24 14.41 +/- 3.73 16.846% * 8.9696% (0.42 0.02 0.02) = 15.825% kept HA THR 46 - QG2 THR 24 13.25 +/- 2.61 12.174% * 10.5259% (0.50 0.02 0.02) = 13.422% kept HA VAL 105 - QG2 THR 24 16.86 +/- 5.53 6.947% * 16.0200% (0.76 0.02 0.02) = 11.656% kept HB THR 106 - QG2 THR 24 18.12 +/- 6.49 7.968% * 6.1750% (0.29 0.02 0.02) = 5.153% kept HA ALA 70 - QG2 THR 24 19.54 +/- 2.97 1.702% * 19.9621% (0.94 0.02 0.02) = 3.559% kept Distance limit 5.50 A violated in 18 structures by 3.25 A, eliminated. Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 6 chemical-shift based assignments, quality = 0.105, support = 1.16, residual support = 8.06: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 96.616% * 32.8719% (0.08 10.0 1.00 1.00 8.10) = 93.915% kept HA ASN 89 - HB2 SER 85 5.05 +/- 1.76 3.383% * 60.8247% (0.43 1.0 1.00 3.68 7.41) = 6.085% kept T HB3 SER 77 - HB2 SER 85 13.48 +/- 2.51 0.001% * 2.6081% (0.34 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 SER 85 18.97 +/- 3.62 0.000% * 3.2207% (0.41 1.0 10.00 0.02 0.02) = 0.000% HB THR 38 - HB2 SER 85 19.83 +/- 3.59 0.000% * 0.3256% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 85 20.96 +/- 3.19 0.000% * 0.1489% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2983 (3.73, 3.72, 64.54 ppm): 1 diagonal assignment: HB3 SER 27 - HB3 SER 27 (0.02) kept Peak 2984 (3.52, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 9 chemical-shift based assignments, quality = 0.756, support = 0.953, residual support = 0.691: HG2 GLN 102 - QG1 VAL 99 7.58 +/- 2.56 16.297% * 79.4847% (0.86 1.11 0.84) = 79.561% kept HB3 GLU- 75 - QG1 VAL 99 9.66 +/- 4.35 20.335% * 11.1570% (0.30 0.45 0.15) = 13.934% kept HA1 GLY 58 - QG1 VAL 99 13.27 +/- 5.18 16.744% * 2.8997% (0.30 0.12 0.02) = 2.982% kept HB2 ASP- 82 - QG1 VAL 99 11.75 +/- 4.71 14.329% * 1.4751% (0.88 0.02 0.02) = 1.298% kept HB3 PRO 104 - QG1 VAL 99 10.02 +/- 2.97 7.789% * 1.6303% (0.98 0.02 0.02) = 0.780% kept HG2 MET 126 - QG1 VAL 99 13.28 +/- 7.74 10.460% * 1.1944% (0.72 0.02 0.02) = 0.767% kept HB2 LYS+ 113 - QG1 VAL 99 10.33 +/- 4.26 8.233% * 0.8654% (0.52 0.02 0.02) = 0.438% HG2 PRO 104 - QG1 VAL 99 9.32 +/- 2.93 5.409% * 0.6762% (0.41 0.02 0.02) = 0.225% HG3 GLU- 54 - QG1 VAL 99 17.65 +/- 5.73 0.404% * 0.6173% (0.37 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2997 (1.59, 1.02, 23.13 ppm): 10 chemical-shift based assignments, quality = 0.599, support = 0.501, residual support = 0.276: HD3 LYS+ 32 - QG1 VAL 99 10.87 +/- 3.44 5.496% * 33.6415% (0.75 0.64 0.35) = 27.435% kept HB3 LEU 17 - QG1 VAL 99 9.58 +/- 3.16 9.075% * 18.1758% (0.67 0.39 0.23) = 24.476% kept HB3 LYS+ 32 - QG1 VAL 99 10.35 +/- 2.83 4.354% * 34.1520% (0.78 0.63 0.35) = 22.066% kept HG LEU 17 - QG1 VAL 99 9.76 +/- 3.61 13.923% * 6.7887% (0.21 0.47 0.23) = 14.025% kept HG3 LYS+ 60 - QG1 VAL 99 13.12 +/- 5.76 12.379% * 4.8983% (0.26 0.27 0.02) = 8.997% kept HB ILE 19 - QG1 VAL 99 7.69 +/- 2.76 35.094% * 0.3246% (0.23 0.02 0.57) = 1.690% kept HG3 LYS+ 110 - QG1 VAL 99 11.96 +/- 3.58 3.506% * 0.7553% (0.54 0.02 0.02) = 0.393% HG2 LYS+ 110 - QG1 VAL 99 11.96 +/- 3.57 3.637% * 0.7082% (0.51 0.02 0.02) = 0.382% HG3 LYS+ 78 - QG1 VAL 99 13.41 +/- 4.77 7.557% * 0.3246% (0.23 0.02 0.02) = 0.364% HD3 LYS+ 60 - QG1 VAL 99 13.30 +/- 5.26 4.979% * 0.2311% (0.17 0.02 0.02) = 0.171% Distance limit 5.50 A violated in 6 structures by 0.83 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 0.458, residual support = 0.242: HG LEU 17 - QG1 VAL 99 9.76 +/- 3.61 13.150% * 17.1486% (0.46 0.47 0.23) = 29.331% kept HB3 LYS+ 32 - QG1 VAL 99 10.35 +/- 2.83 4.451% * 37.0784% (0.73 0.63 0.35) = 21.468% kept HG3 LYS+ 60 - QG1 VAL 99 13.12 +/- 5.76 12.696% * 11.3209% (0.52 0.27 0.02) = 18.696% kept HD3 LYS+ 32 - QG1 VAL 99 10.87 +/- 3.44 5.307% * 20.4953% (0.40 0.64 0.35) = 14.148% kept HB3 LEU 17 - QG1 VAL 99 9.58 +/- 3.16 7.877% * 9.6910% (0.31 0.39 0.23) = 9.930% kept HB ILE 19 - QG1 VAL 99 7.69 +/- 2.76 34.316% * 0.7844% (0.49 0.02 0.57) = 3.501% kept HB3 LEU 90 - QG1 VAL 99 11.30 +/- 3.30 7.329% * 2.2041% (0.13 0.21 0.02) = 2.101% kept HD3 LYS+ 60 - QG1 VAL 99 13.30 +/- 5.26 5.027% * 0.6379% (0.40 0.02 0.02) = 0.417% HG2 LYS+ 110 - QG1 VAL 99 11.96 +/- 3.57 5.301% * 0.3023% (0.19 0.02 0.02) = 0.208% HG3 LYS+ 110 - QG1 VAL 99 11.96 +/- 3.58 4.546% * 0.3371% (0.21 0.02 0.02) = 0.199% Distance limit 5.50 A violated in 5 structures by 0.74 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 7 chemical-shift based assignments, quality = 0.258, support = 1.29, residual support = 4.76: QG2 ILE 101 - QG1 VAL 99 4.97 +/- 1.21 60.058% * 20.8496% (0.17 1.22 5.64) = 57.447% kept HG LEU 74 - QG1 VAL 99 7.26 +/- 2.90 19.468% * 33.0603% (0.17 1.88 5.12) = 29.528% kept QD1 ILE 68 - QG1 VAL 99 8.41 +/- 2.21 7.335% * 26.6959% (0.86 0.30 0.02) = 8.983% kept HG3 LYS+ 66 - QG1 VAL 99 12.13 +/- 4.27 4.679% * 16.8985% (0.95 0.17 0.02) = 3.627% kept QG2 VAL 40 - QG1 VAL 99 11.91 +/- 3.76 5.576% * 1.3420% (0.65 0.02 0.02) = 0.343% QG2 ILE 48 - QG1 VAL 99 10.58 +/- 2.76 2.017% * 0.4872% (0.24 0.02 0.02) = 0.045% HG3 LYS+ 44 - QG1 VAL 99 13.67 +/- 3.52 0.867% * 0.6664% (0.33 0.02 0.02) = 0.027% Distance limit 5.14 A violated in 0 structures by 0.08 A, kept. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.72) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 1.93, residual support = 5.64: T QD1 ILE 101 - QG1 VAL 99 3.51 +/- 1.20 94.611% * 99.8234% (0.43 10.00 1.93 5.64) = 99.990% kept QD1 LEU 23 - QG1 VAL 99 9.06 +/- 2.89 5.389% * 0.1766% (0.73 1.00 0.02 0.02) = 0.010% Distance limit 5.24 A violated in 0 structures by 0.02 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3069 (4.73, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3073 (8.58, 5.35, 59.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 5 chemical-shift based assignments, quality = 0.334, support = 1.65, residual support = 9.13: O HN ARG+ 22 - HA PHE 21 2.26 +/- 0.05 82.088% * 46.8419% (0.35 10.0 1.31 4.83) = 80.295% kept O HN PHE 21 - HA PHE 21 2.91 +/- 0.03 17.827% * 52.9305% (0.26 10.0 3.05 26.62) = 19.704% kept HN MET 97 - HA PHE 21 10.46 +/- 3.53 0.068% * 0.0884% (0.44 1.0 0.02 0.33) = 0.000% HN THR 96 - HA PHE 21 12.34 +/- 3.17 0.010% * 0.0642% (0.32 1.0 0.02 0.02) = 0.000% HN LEU 17 - HA PHE 21 11.52 +/- 1.61 0.007% * 0.0749% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.19) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 11 chemical-shift based assignments, quality = 0.12, support = 1.48, residual support = 43.9: QG2 ILE 29 - HA PHE 21 4.43 +/- 1.42 53.566% * 26.7550% (0.11 1.23 44.88) = 56.530% kept HG12 ILE 29 - HA PHE 21 5.52 +/- 1.27 22.531% * 46.4607% (0.13 1.86 44.88) = 41.291% kept HG LEU 74 - HA PHE 21 10.20 +/- 2.10 1.976% * 23.4146% (0.10 1.19 0.51) = 1.825% kept QG2 VAL 99 - HA PHE 21 7.62 +/- 2.41 10.962% * 0.4119% (0.11 0.02 0.02) = 0.178% QG2 VAL 62 - HA PHE 21 11.53 +/- 3.11 4.965% * 0.4802% (0.13 0.02 0.02) = 0.094% HG12 ILE 68 - HA PHE 21 9.19 +/- 3.14 2.882% * 0.4355% (0.11 0.02 5.44) = 0.050% QD1 LEU 17 - HA PHE 21 11.32 +/- 1.76 0.511% * 0.5997% (0.16 0.02 0.02) = 0.012% QG2 VAL 73 - HA PHE 21 10.57 +/- 2.47 0.690% * 0.3879% (0.10 0.02 0.02) = 0.011% HG13 ILE 68 - HA PHE 21 9.46 +/- 3.06 1.757% * 0.0925% (0.02 0.02 5.44) = 0.006% QG1 VAL 105 - HA PHE 21 13.72 +/- 3.85 0.135% * 0.5983% (0.16 0.02 0.02) = 0.003% HG3 LYS+ 63 - HA PHE 21 15.84 +/- 3.19 0.026% * 0.3637% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.65, support = 4.61, residual support = 32.6: O HN ILE 29 - HA ASP- 28 2.33 +/- 0.11 94.167% * 99.9554% (0.65 10.0 4.61 32.58) = 99.997% kept HN LEU 23 - HA ASP- 28 6.12 +/- 2.00 5.833% * 0.0446% (0.29 1.0 0.02 0.13) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.84) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 3 chemical-shift based assignments, quality = 0.696, support = 3.73, residual support = 37.5: O T HB3 ASP- 28 - HA ASP- 28 2.65 +/- 0.26 99.869% * 99.8183% (0.70 10.0 10.00 3.73 37.54) = 100.000% kept HA1 GLY 58 - HA ASP- 28 12.59 +/- 2.67 0.129% * 0.0736% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 78 - HA ASP- 28 19.72 +/- 4.92 0.002% * 0.1081% (0.75 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 3.0, residual support = 37.5: O T HB2 ASP- 28 - HA ASP- 28 2.64 +/- 0.31 95.149% * 99.5622% (0.93 10.0 10.00 3.00 37.54) = 99.995% kept HB VAL 47 - HA ASP- 28 8.54 +/- 3.54 4.487% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.005% HG3 GLN 102 - HA ASP- 28 12.80 +/- 3.71 0.115% * 0.0985% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 28 12.59 +/- 2.67 0.129% * 0.0235% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 11.31 +/- 2.29 0.057% * 0.0176% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 16.59 +/- 3.90 0.011% * 0.0759% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 15.26 +/- 4.33 0.033% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HA ASP- 28 14.27 +/- 3.29 0.016% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 20.33 +/- 5.27 0.003% * 0.0804% (0.75 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 5.52, residual support = 51.5: O HN ILE 68 - HA LEU 67 2.37 +/- 0.16 99.995% * 99.7849% (0.38 10.0 5.52 51.52) = 100.000% kept HN ASP- 36 - HA LEU 67 15.76 +/- 2.71 0.002% * 0.1759% (0.68 1.0 0.02 0.02) = 0.000% HN GLN 102 - HA LEU 67 16.52 +/- 2.60 0.003% * 0.0392% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.28) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 2 chemical-shift based assignments, quality = 0.324, support = 4.79, residual support = 49.4: HB ILE 68 - HA LEU 67 4.57 +/- 0.46 95.130% * 52.8273% (0.30 4.93 51.52) = 95.628% kept HG LEU 74 - HA LEU 67 12.65 +/- 3.40 4.870% * 47.1727% (0.75 1.78 2.74) = 4.372% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 14 chemical-shift based assignments, quality = 0.674, support = 5.13, residual support = 52.1: QD1 LEU 67 - HA LEU 67 3.35 +/- 0.71 77.701% * 45.5630% (0.67 5.23 52.40) = 82.617% kept HG13 ILE 68 - HA LEU 67 5.30 +/- 1.16 17.053% * 43.1757% (0.71 4.70 51.52) = 17.182% kept HG LEU 74 - HA LEU 67 12.65 +/- 3.40 0.804% * 10.1605% (0.44 1.78 2.74) = 0.191% QG1 VAL 47 - HA LEU 67 8.29 +/- 1.84 2.063% * 0.1622% (0.62 0.02 0.02) = 0.008% QG2 VAL 47 - HA LEU 67 8.21 +/- 2.21 1.883% * 0.0340% (0.13 0.02 0.02) = 0.001% QG2 VAL 99 - HA LEU 67 11.69 +/- 3.32 0.205% * 0.1484% (0.57 0.02 0.02) = 0.001% QG2 VAL 73 - HA LEU 67 11.30 +/- 2.17 0.190% * 0.1555% (0.60 0.02 0.02) = 0.001% QG1 VAL 80 - HA LEU 67 16.64 +/- 3.11 0.033% * 0.0798% (0.31 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 67 14.90 +/- 2.80 0.041% * 0.0540% (0.21 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 67 18.14 +/- 3.30 0.010% * 0.1792% (0.69 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 67 17.44 +/- 2.73 0.006% * 0.1555% (0.60 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 67 18.44 +/- 2.77 0.004% * 0.0484% (0.19 0.02 0.02) = 0.000% QG1 VAL 122 - HA LEU 67 21.38 +/- 4.16 0.003% * 0.0540% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HA LEU 67 21.52 +/- 5.73 0.002% * 0.0300% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.46) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.415, support = 2.56, residual support = 6.6: HB3 GLU- 75 - QG2 ILE 101 10.63 +/- 4.54 15.976% * 73.6810% (0.51 3.11 8.54) = 72.790% kept HD3 LYS+ 110 - QG2 ILE 101 8.33 +/- 3.99 22.829% * 11.4898% (0.20 1.23 1.47) = 16.220% kept HB2 LYS+ 110 - QG2 ILE 101 8.92 +/- 3.94 12.658% * 7.9814% (0.16 1.05 1.47) = 6.247% kept HB3 LYS+ 110 - QG2 ILE 101 8.88 +/- 4.20 15.835% * 3.6835% (0.10 0.77 1.47) = 3.607% kept HB VAL 125 - QG2 ILE 101 11.65 +/- 5.59 10.354% * 1.3202% (0.12 0.24 0.02) = 0.845% kept HG3 PRO 86 - QG2 ILE 101 9.25 +/- 2.49 11.608% * 0.1869% (0.20 0.02 0.02) = 0.134% HB3 LYS+ 120 - QG2 ILE 101 12.59 +/- 3.58 3.043% * 0.3978% (0.42 0.02 0.02) = 0.075% HB2 LEU 43 - QG2 ILE 101 13.81 +/- 3.65 5.358% * 0.1220% (0.13 0.02 0.02) = 0.040% HB2 GLU- 45 - QG2 ILE 101 16.06 +/- 4.10 0.965% * 0.3323% (0.35 0.02 0.02) = 0.020% HG3 ARG+ 53 - QG2 ILE 101 17.98 +/- 5.44 0.528% * 0.5370% (0.57 0.02 0.02) = 0.018% HA1 GLY 58 - QG2 ILE 101 15.50 +/- 4.56 0.720% * 0.0814% (0.09 0.02 0.02) = 0.004% HB VAL 62 - QG2 ILE 101 17.66 +/- 4.31 0.126% * 0.1869% (0.20 0.02 0.02) = 0.001% Distance limit 5.25 A violated in 6 structures by 0.68 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.812, support = 6.5, residual support = 79.0: HN ILE 29 - QG2 ILE 29 3.41 +/- 0.55 45.246% * 55.1321% (0.92 6.47 79.56) = 58.291% kept HN ILE 29 - HG12 ILE 29 3.59 +/- 0.87 42.868% * 40.8243% (0.67 6.64 79.56) = 40.895% kept HN LEU 23 - HG12 ILE 29 6.83 +/- 2.35 8.752% * 3.9466% (0.38 1.13 7.55) = 0.807% kept HN LEU 23 - QG2 ILE 29 5.48 +/- 1.01 3.135% * 0.0971% (0.53 0.02 7.55) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 14 chemical-shift based assignments, quality = 0.117, support = 1.88, residual support = 4.78: QG1 VAL 47 - HA LYS+ 44 4.20 +/- 1.48 61.249% * 19.6809% (0.11 1.61 4.27) = 70.801% kept QD1 LEU 67 - HA LYS+ 44 7.41 +/- 1.75 10.103% * 24.2997% (0.13 1.79 2.72) = 14.419% kept HG13 ILE 68 - HA LYS+ 44 7.70 +/- 1.73 4.564% * 50.3323% (0.14 3.39 10.01) = 13.493% kept QG2 VAL 62 - HA LYS+ 44 8.62 +/- 2.67 5.357% * 3.8165% (0.02 1.59 1.27) = 1.201% kept HG12 ILE 29 - HA LYS+ 44 6.71 +/- 2.48 16.419% * 0.0549% (0.03 0.02 0.02) = 0.053% HG LEU 74 - HA LYS+ 44 13.88 +/- 4.16 1.533% * 0.2131% (0.10 0.02 0.02) = 0.019% QG2 VAL 99 - HA LYS+ 44 12.06 +/- 2.94 0.506% * 0.3189% (0.15 0.02 0.02) = 0.009% QG2 VAL 73 - HA LYS+ 44 13.09 +/- 2.43 0.105% * 0.3282% (0.15 0.02 0.02) = 0.002% QD1 LEU 17 - HA LYS+ 44 15.15 +/- 3.11 0.065% * 0.1462% (0.07 0.02 0.02) = 0.001% QG2 VAL 87 - HA LYS+ 44 18.88 +/- 3.33 0.017% * 0.2847% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 44 17.73 +/- 3.51 0.020% * 0.2300% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 44 18.58 +/- 3.45 0.019% * 0.1334% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 18.29 +/- 3.91 0.021% * 0.0989% (0.05 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 21.24 +/- 4.76 0.021% * 0.0623% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3307 (2.37, 3.93, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.081, support = 0.02, residual support = 0.267: HA1 GLY 58 - HA LYS+ 44 11.13 +/- 3.04 27.644% * 25.6165% (0.11 0.02 0.02) = 41.174% kept HB3 ASP- 28 - HA LYS+ 44 10.43 +/- 2.01 29.397% * 17.5516% (0.07 0.02 0.02) = 30.000% kept HG3 GLU- 50 - HA LYS+ 44 9.53 +/- 2.06 41.109% * 10.8848% (0.05 0.02 0.97) = 26.018% kept HB2 LYS+ 78 - HA LYS+ 44 20.77 +/- 5.13 1.664% * 26.8915% (0.11 0.02 0.02) = 2.602% kept HB2 CYS 121 - HA LYS+ 44 25.99 +/- 4.30 0.186% * 19.0557% (0.08 0.02 0.02) = 0.206% Distance limit 5.50 A violated in 16 structures by 2.29 A, eliminated. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 14 chemical-shift based assignments, quality = 0.286, support = 2.24, residual support = 8.29: T HA LYS+ 44 - QD1 ILE 68 6.90 +/- 1.84 16.179% * 41.1709% (0.12 10.00 2.02 10.01) = 60.477% kept HB THR 95 - QD1 ILE 19 6.67 +/- 3.28 20.154% * 11.9658% (0.51 1.00 1.42 1.03) = 21.896% kept HA ASN 89 - QD1 ILE 19 7.66 +/- 1.13 4.034% * 44.0588% (0.61 1.00 4.39 12.38) = 16.136% kept HB THR 39 - QD1 ILE 68 7.93 +/- 2.91 13.378% * 0.8901% (0.12 1.00 0.44 1.34) = 1.081% kept HA1 GLY 92 - QD1 ILE 19 7.99 +/- 2.01 9.198% * 0.1691% (0.51 1.00 0.02 0.02) = 0.141% HA ASN 89 - QD1 ILE 68 11.76 +/- 2.93 1.108% * 0.9832% (0.12 1.00 0.48 0.02) = 0.099% HB THR 95 - QD1 ILE 68 7.46 +/- 3.23 21.181% * 0.0345% (0.10 1.00 0.02 0.02) = 0.066% HA LYS+ 44 - QD1 ILE 19 9.39 +/- 2.37 3.275% * 0.2019% (0.61 1.00 0.02 0.02) = 0.060% HB THR 39 - QD1 ILE 19 10.88 +/- 2.23 0.822% * 0.1985% (0.60 1.00 0.02 0.02) = 0.015% HB3 SER 77 - QD1 ILE 19 11.49 +/- 3.02 0.530% * 0.1928% (0.58 1.00 0.02 0.02) = 0.009% HB THR 38 - QD1 ILE 68 8.87 +/- 2.68 6.635% * 0.0103% (0.03 1.00 0.02 0.02) = 0.006% HA1 GLY 92 - QD1 ILE 68 10.98 +/- 3.04 1.937% * 0.0345% (0.10 1.00 0.02 0.02) = 0.006% HB THR 38 - QD1 ILE 19 10.00 +/- 2.59 1.202% * 0.0505% (0.15 1.00 0.02 0.02) = 0.006% HB3 SER 77 - QD1 ILE 68 12.46 +/- 3.05 0.367% * 0.0393% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.60) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.513, support = 0.43, residual support = 0.439: HG3 MET 97 - QD1 ILE 100 6.83 +/- 2.38 61.714% * 47.3609% (0.53 0.46 0.54) = 78.497% kept HA1 GLY 58 - QD1 ILE 100 12.50 +/- 4.54 11.635% * 40.1044% (0.47 0.44 0.11) = 12.531% kept HE3 LYS+ 60 - QD1 ILE 100 11.90 +/- 5.94 26.651% * 12.5347% (0.46 0.14 0.02) = 8.972% kept Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 2.42, residual support = 23.4: O HG3 PRO 104 - HD2 PRO 104 2.50 +/- 0.28 96.493% * 99.6537% (0.33 10.0 2.42 23.41) = 99.998% kept HG3 PRO 116 - HD2 PRO 104 8.71 +/- 2.61 1.686% * 0.0610% (0.20 1.0 0.02 0.02) = 0.001% HB VAL 122 - HD2 PRO 104 11.79 +/- 3.74 0.460% * 0.0730% (0.25 1.0 0.02 1.41) = 0.000% HB2 GLU- 75 - HD2 PRO 104 12.70 +/- 3.69 1.318% * 0.0155% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 104 12.65 +/- 2.08 0.025% * 0.0768% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 104 12.08 +/- 2.27 0.014% * 0.0310% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 14.10 +/- 1.36 0.004% * 0.0610% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 23.35 +/- 4.43 0.000% * 0.0280% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 1.65, residual support = 20.3: T QD2 LEU 74 - HB3 LEU 67 10.44 +/- 3.42 9.583% * 81.4245% (0.39 10.00 1.41 2.74) = 49.187% kept QG2 ILE 68 - HB3 LEU 67 5.63 +/- 0.64 40.931% * 13.2259% (0.41 1.00 2.22 51.52) = 34.126% kept QD2 LEU 43 - HB3 LEU 67 5.54 +/- 1.85 49.486% * 5.3496% (0.31 1.00 1.17 8.15) = 16.688% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3325 (5.58, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3326 (5.58, 1.47, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.0557, support = 4.36, residual support = 52.4: O HA LEU 67 - HB3 LEU 67 2.51 +/- 0.32 100.000% *100.0000% (0.06 10.0 4.36 52.40) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 2.26, residual support = 7.31: HD3 LYS+ 20 - HB2 ASP- 28 6.70 +/- 3.20 42.265% * 26.0627% (0.36 1.64 7.32) = 43.593% kept HB2 LYS+ 20 - HB2 ASP- 28 7.23 +/- 2.13 17.448% * 43.2943% (0.36 2.73 7.32) = 29.895% kept HB3 LYS+ 20 - HB2 ASP- 28 7.23 +/- 2.25 22.617% * 29.4886% (0.25 2.75 7.32) = 26.394% kept HG LEU 74 - HB2 ASP- 28 11.86 +/- 3.22 5.784% * 0.1641% (0.19 0.02 0.02) = 0.038% QG2 THR 39 - HB2 ASP- 28 14.20 +/- 3.76 3.084% * 0.2956% (0.34 0.02 0.02) = 0.036% QB ALA 42 - HB2 ASP- 28 12.11 +/- 2.84 4.231% * 0.1455% (0.17 0.02 0.02) = 0.024% QG2 THR 38 - HB2 ASP- 28 14.02 +/- 3.70 2.473% * 0.1207% (0.14 0.02 0.02) = 0.012% QB ALA 37 - HB2 ASP- 28 17.10 +/- 3.89 0.938% * 0.1207% (0.14 0.02 0.02) = 0.004% QB ALA 91 - HB2 ASP- 28 13.43 +/- 2.65 1.078% * 0.0788% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 78 - HB2 ASP- 28 20.20 +/- 4.52 0.083% * 0.2289% (0.26 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.69 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 2.02, residual support = 4.75: HG2 LYS+ 20 - HB2 ASP- 28 7.60 +/- 2.63 43.088% * 48.7563% (0.23 2.68 7.32) = 63.172% kept QG1 VAL 99 - HB2 ASP- 28 9.23 +/- 2.97 27.862% * 24.0520% (0.34 0.90 0.36) = 20.152% kept HG13 ILE 100 - HB2 ASP- 28 9.44 +/- 3.53 20.646% * 26.6334% (0.40 0.85 0.33) = 16.535% kept HG LEU 74 - HB2 ASP- 28 11.86 +/- 3.22 8.404% * 0.5583% (0.35 0.02 0.02) = 0.141% Distance limit 5.50 A violated in 10 structures by 1.24 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.28, residual support = 7.31: HD3 LYS+ 20 - HB3 ASP- 28 6.41 +/- 2.73 40.846% * 26.6706% (0.36 1.68 7.32) = 41.343% kept HB2 LYS+ 20 - HB3 ASP- 28 6.91 +/- 1.88 18.826% * 43.0320% (0.36 2.70 7.32) = 30.745% kept HB3 LYS+ 20 - HB3 ASP- 28 7.00 +/- 2.19 25.159% * 29.1402% (0.25 2.71 7.32) = 27.824% kept HG LEU 74 - HB3 ASP- 28 11.70 +/- 2.90 5.110% * 0.1645% (0.19 0.02 0.02) = 0.032% QB ALA 42 - HB3 ASP- 28 12.02 +/- 2.56 3.090% * 0.1459% (0.17 0.02 0.02) = 0.017% QG2 THR 38 - HB3 ASP- 28 13.81 +/- 3.84 3.608% * 0.1210% (0.14 0.02 0.02) = 0.017% QG2 THR 39 - HB3 ASP- 28 14.07 +/- 3.53 1.224% * 0.2963% (0.34 0.02 0.02) = 0.014% QB ALA 37 - HB3 ASP- 28 16.92 +/- 3.75 0.904% * 0.1210% (0.14 0.02 0.02) = 0.004% QB ALA 91 - HB3 ASP- 28 13.26 +/- 2.61 1.129% * 0.0790% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 78 - HB3 ASP- 28 20.02 +/- 4.53 0.104% * 0.2295% (0.26 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.49 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.221, support = 1.86, residual support = 4.34: HG2 LYS+ 20 - HB3 ASP- 28 7.42 +/- 2.19 42.564% * 42.9322% (0.14 2.69 7.32) = 57.271% kept HG13 ILE 100 - HB3 ASP- 28 9.09 +/- 3.29 22.907% * 34.9972% (0.40 0.76 0.33) = 25.126% kept QG1 VAL 99 - HB3 ASP- 28 9.12 +/- 2.61 26.111% * 21.2450% (0.25 0.75 0.36) = 17.386% kept HG LEU 74 - HB3 ASP- 28 11.70 +/- 2.90 8.417% * 0.8256% (0.36 0.02 0.02) = 0.218% Distance limit 5.50 A violated in 8 structures by 1.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 1.83, residual support = 3.07: QG2 VAL 94 - HA1 GLY 71 5.20 +/- 2.25 70.870% * 95.6479% (0.54 1.83 3.08) = 99.574% kept QD1 ILE 19 - HA1 GLY 71 8.17 +/- 3.04 16.620% * 1.0063% (0.52 0.02 0.02) = 0.246% HG12 ILE 19 - HA1 GLY 71 9.76 +/- 3.76 10.978% * 1.0544% (0.54 0.02 0.02) = 0.170% HG LEU 67 - HA1 GLY 71 12.00 +/- 1.38 0.786% * 0.5597% (0.29 0.02 0.02) = 0.006% QG1 VAL 62 - HA1 GLY 71 18.54 +/- 3.23 0.133% * 0.8130% (0.42 0.02 0.02) = 0.002% QG2 ILE 101 - HA1 GLY 71 14.31 +/- 2.98 0.377% * 0.2368% (0.12 0.02 0.02) = 0.001% QG2 ILE 48 - HA1 GLY 71 14.92 +/- 2.02 0.200% * 0.1641% (0.08 0.02 0.02) = 0.000% HG2 PRO 59 - HA1 GLY 71 21.03 +/- 4.65 0.036% * 0.5178% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.70 A, kept. Peak 3332 (3.53, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3333 (1.60, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.0771, support = 5.87, residual support = 45.8: HB2 LEU 67 - HB ILE 68 6.36 +/- 0.60 34.821% * 72.8831% (0.05 6.58 51.52) = 88.817% kept HD3 LYS+ 32 - HB ILE 68 9.23 +/- 3.24 14.166% * 20.6498% (0.31 0.30 0.02) = 10.238% kept HB3 LYS+ 32 - HB ILE 68 8.36 +/- 2.49 12.912% * 1.1999% (0.27 0.02 0.02) = 0.542% kept HB ILE 19 - HB ILE 68 8.02 +/- 2.84 28.133% * 0.2843% (0.06 0.02 2.18) = 0.280% HG3 LYS+ 60 - HB ILE 68 13.41 +/- 3.66 5.559% * 0.3198% (0.07 0.02 0.02) = 0.062% HB3 LEU 17 - HB ILE 68 14.76 +/- 3.29 0.574% * 1.2883% (0.29 0.02 0.02) = 0.026% HG LEU 17 - HB ILE 68 15.08 +/- 3.74 1.405% * 0.2516% (0.06 0.02 0.02) = 0.012% HG12 ILE 101 - HB ILE 68 15.28 +/- 3.62 1.584% * 0.2216% (0.05 0.02 0.02) = 0.012% HB ILE 100 - HB ILE 68 13.60 +/- 2.12 0.569% * 0.2216% (0.05 0.02 0.02) = 0.004% HG3 LYS+ 78 - HB ILE 68 17.94 +/- 4.18 0.217% * 0.5391% (0.12 0.02 0.02) = 0.004% HG3 LYS+ 110 - HB ILE 68 20.77 +/- 1.98 0.030% * 1.0978% (0.24 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB ILE 68 20.74 +/- 2.34 0.030% * 1.0431% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.45 A, kept. Peak 3334 (0.46, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3335 (-0.04, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3336 (6.90, 1.92, 41.19 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 6.02, residual support = 44.9: QD PHE 21 - HB ILE 29 3.94 +/- 1.10 99.996% * 99.7801% (0.50 6.02 44.88) = 100.000% kept HD21 ASN 119 - HB ILE 29 25.57 +/- 4.50 0.004% * 0.2199% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.124, support = 3.12, residual support = 6.91: HN GLU- 64 - HG3 GLU- 64 3.32 +/- 0.69 79.545% * 37.1551% (0.06 3.89 9.22) = 69.689% kept HN THR 61 - HG3 GLU- 64 5.56 +/- 2.12 20.455% * 62.8449% (0.28 1.35 1.62) = 30.311% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3341 (8.09, 1.96, 31.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3342 (4.24, 2.02, 30.22 ppm): 14 chemical-shift based assignments, quality = 0.0664, support = 2.91, residual support = 27.3: O T HA GLU- 75 - HB3 GLU- 75 2.71 +/- 0.25 98.510% * 36.4722% (0.07 10.0 10.00 2.92 27.76) = 98.004% kept T HA VAL 73 - HB3 GLU- 75 5.93 +/- 0.74 1.269% * 57.5561% (0.10 1.0 10.00 2.59 6.39) = 1.992% kept T HA GLU- 18 - HB3 GLU- 75 10.52 +/- 2.76 0.095% * 1.1379% (0.20 1.0 10.00 0.02 0.28) = 0.003% HA ASN 89 - HB3 GLU- 75 11.12 +/- 2.33 0.074% * 0.1204% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 GLU- 75 17.06 +/- 3.80 0.009% * 0.1888% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 20.54 +/- 4.46 0.002% * 1.1379% (0.20 1.0 10.00 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 75 21.84 +/- 4.84 0.001% * 1.1764% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 75 17.41 +/- 4.63 0.021% * 0.0639% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 21.43 +/- 3.79 0.001% * 1.1764% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 75 16.17 +/- 4.16 0.010% * 0.0796% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 17.92 +/- 3.78 0.006% * 0.0690% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 75 25.98 +/- 4.93 0.000% * 0.6385% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 20.95 +/- 4.30 0.001% * 0.0588% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 27.23 +/- 4.54 0.000% * 0.1241% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3343 (4.37, 4.36, 72.92 ppm): 11 chemical-shift based assignments, quality = 0.272, support = 2.89, residual support = 17.0: HA LYS+ 60 - HB THR 61 4.72 +/- 0.41 87.835% * 87.9096% (0.27 1.00 2.91 17.03) = 99.596% kept T HA2 GLY 26 - HB THR 61 12.84 +/- 4.19 3.856% * 5.0999% (0.23 10.00 0.02 0.02) = 0.254% T HA1 GLY 26 - HB THR 61 13.41 +/- 4.20 3.037% * 2.9720% (0.13 10.00 0.02 0.02) = 0.116% HA TRP 51 - HB THR 61 12.13 +/- 3.39 3.872% * 0.4666% (0.21 1.00 0.02 0.02) = 0.023% HA ASN 57 - HB THR 61 10.30 +/- 1.47 1.267% * 0.5776% (0.26 1.00 0.02 0.02) = 0.009% HA THR 38 - HB THR 61 18.74 +/- 3.56 0.061% * 0.6092% (0.27 1.00 0.02 0.02) = 0.000% HA VAL 73 - HB THR 61 20.82 +/- 3.73 0.026% * 0.6098% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB THR 61 21.55 +/- 3.92 0.022% * 0.5892% (0.27 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB THR 61 22.59 +/- 3.93 0.013% * 0.4718% (0.21 1.00 0.02 0.02) = 0.000% HA SER 88 - HB THR 61 24.57 +/- 4.82 0.008% * 0.2510% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB THR 61 29.93 +/- 5.18 0.002% * 0.4434% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 1 structures by 0.38 A, kept. Peak 3344 (4.72, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.0425, support = 3.73, residual support = 28.9: O HA THR 61 - HB THR 61 2.76 +/- 0.15 99.980% * 98.5814% (0.04 10.0 3.73 28.91) = 100.000% kept HA2 GLY 30 - HB THR 61 14.80 +/- 3.43 0.011% * 0.6375% (0.27 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB THR 61 15.82 +/- 3.57 0.009% * 0.5730% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB THR 61 22.59 +/- 3.93 0.001% * 0.2081% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.189, support = 5.52, residual support = 31.7: HN VAL 62 - HB THR 61 4.04 +/- 0.30 99.842% * 98.8539% (0.19 5.52 31.74) = 99.999% kept HN SER 69 - HB THR 61 15.93 +/- 2.93 0.095% * 0.2952% (0.16 0.02 0.02) = 0.000% HN PHE 34 - HB THR 61 19.01 +/- 4.03 0.034% * 0.4523% (0.24 0.02 0.02) = 0.000% HN THR 95 - HB THR 61 19.90 +/- 3.92 0.028% * 0.3985% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 14 chemical-shift based assignments, quality = 0.596, support = 1.98, residual support = 7.09: HB3 LEU 67 - HG13 ILE 48 8.81 +/- 3.09 16.801% * 43.7514% (0.53 2.45 7.96) = 52.835% kept HB3 LEU 67 - HG12 ILE 48 9.15 +/- 3.15 10.484% * 48.0419% (0.79 1.79 7.96) = 36.203% kept HB3 LYS+ 60 - HG12 ILE 48 7.17 +/- 2.64 23.743% * 3.3252% (0.32 0.30 0.02) = 5.675% kept HB3 LYS+ 60 - HG13 ILE 48 7.24 +/- 2.50 23.311% * 2.5396% (0.22 0.35 0.02) = 4.255% kept HG3 LYS+ 55 - HG12 ILE 48 9.66 +/- 3.30 12.504% * 1.0560% (0.17 0.19 0.02) = 0.949% kept HG3 LYS+ 55 - HG13 ILE 48 9.95 +/- 3.33 10.862% * 0.0748% (0.11 0.02 0.02) = 0.058% HG LEU 74 - HG12 ILE 48 15.62 +/- 2.83 0.856% * 0.1862% (0.28 0.02 0.02) = 0.011% HG LEU 74 - HG13 ILE 48 15.19 +/- 3.00 0.752% * 0.1240% (0.18 0.02 0.02) = 0.007% QB ALA 70 - HG12 ILE 48 14.43 +/- 2.38 0.239% * 0.1782% (0.26 0.02 0.02) = 0.003% QB ALA 70 - HG13 ILE 48 14.08 +/- 2.22 0.266% * 0.1187% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 113 - HG12 ILE 48 20.40 +/- 6.95 0.073% * 0.0989% (0.15 0.02 0.02) = 0.001% HG LEU 90 - HG12 ILE 48 22.12 +/- 3.37 0.020% * 0.2635% (0.39 0.02 0.02) = 0.000% HG LEU 90 - HG13 ILE 48 21.66 +/- 3.43 0.025% * 0.1756% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG13 ILE 48 20.18 +/- 6.69 0.065% * 0.0659% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: HB2 TRP 51 - HB2 TRP 51 (0.57) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 4.26, residual support = 47.4: O HB VAL 47 - HA VAL 47 2.68 +/- 0.29 99.275% * 99.4684% (0.44 10.0 4.26 47.38) = 100.000% kept HA1 GLY 58 - HA VAL 47 10.46 +/- 3.06 0.525% * 0.0304% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 47 9.52 +/- 2.68 0.140% * 0.0995% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HA VAL 47 17.37 +/- 4.26 0.016% * 0.1175% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 47 19.28 +/- 4.74 0.014% * 0.0838% (0.37 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 17.12 +/- 4.43 0.024% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 19.72 +/- 4.60 0.005% * 0.0605% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 23.36 +/- 5.49 0.001% * 0.1231% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 3.42, residual support = 47.2: O QG2 VAL 62 - HA VAL 62 2.52 +/- 0.39 98.288% * 99.2398% (0.82 10.0 3.42 47.17) = 99.998% kept QG2 ILE 29 - HA VAL 62 8.74 +/- 2.35 0.736% * 0.0933% (0.77 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA VAL 62 5.99 +/- 0.76 0.799% * 0.0822% (0.68 1.0 0.02 33.89) = 0.001% HG12 ILE 29 - HA VAL 62 10.77 +/- 2.92 0.118% * 0.1017% (0.84 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 62 13.89 +/- 4.37 0.042% * 0.0566% (0.47 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 62 13.42 +/- 2.47 0.011% * 0.0933% (0.77 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 62 21.02 +/- 4.67 0.002% * 0.1054% (0.88 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 62 18.39 +/- 3.44 0.002% * 0.0718% (0.60 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 17.26 +/- 2.73 0.003% * 0.0523% (0.43 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 62 19.36 +/- 2.28 0.001% * 0.1037% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 28 chemical-shift based assignments, quality = 0.239, support = 1.48, residual support = 1.22: QG2 VAL 87 - QD1 LEU 90 5.25 +/- 2.44 29.403% * 43.9423% (0.26 1.72 1.03) = 65.397% kept QG2 VAL 105 - QD1 LEU 90 7.23 +/- 3.15 19.336% * 21.2723% (0.28 0.75 0.12) = 20.819% kept QG1 VAL 80 - QD1 LEU 17 8.99 +/- 4.48 14.935% * 10.5463% (0.11 0.94 0.73) = 7.972% kept HG LEU 74 - QD1 LEU 17 7.03 +/- 2.74 5.510% * 16.6702% (0.07 2.50 9.80) = 4.649% kept QG2 VAL 73 - QD1 LEU 17 6.37 +/- 2.73 14.738% * 1.2271% (0.03 0.36 0.33) = 0.915% kept QG1 VAL 122 - QD1 LEU 90 10.09 +/- 3.30 7.155% * 0.4707% (0.24 0.02 0.02) = 0.170% QG2 VAL 73 - QD1 LEU 90 7.79 +/- 2.43 4.413% * 0.1634% (0.08 0.02 0.02) = 0.037% QG1 VAL 122 - QD1 LEU 17 11.23 +/- 2.56 1.038% * 0.1949% (0.10 0.02 0.02) = 0.010% QG2 VAL 87 - QD1 LEU 17 7.48 +/- 1.90 0.582% * 0.2111% (0.11 0.02 0.02) = 0.006% QG2 VAL 125 - QD1 LEU 90 11.73 +/- 4.47 0.303% * 0.3565% (0.18 0.02 0.02) = 0.005% QG2 VAL 122 - QD1 LEU 90 10.79 +/- 2.86 0.518% * 0.1814% (0.09 0.02 0.02) = 0.005% QG2 VAL 99 - QD1 LEU 17 8.72 +/- 3.41 1.139% * 0.0607% (0.03 0.02 0.23) = 0.003% QG2 VAL 105 - QD1 LEU 17 8.53 +/- 2.36 0.235% * 0.2349% (0.12 0.02 0.02) = 0.003% QG2 VAL 125 - QD1 LEU 17 11.74 +/- 4.87 0.195% * 0.1476% (0.07 0.02 0.02) = 0.001% QG1 VAL 80 - QD1 LEU 90 10.11 +/- 2.71 0.047% * 0.5426% (0.27 0.02 0.02) = 0.001% HG LEU 74 - QD1 LEU 90 9.51 +/- 2.19 0.069% * 0.3219% (0.16 0.02 0.02) = 0.001% QG2 VAL 99 - QD1 LEU 90 11.21 +/- 3.10 0.077% * 0.1466% (0.07 0.02 0.02) = 0.001% QG1 VAL 40 - QD1 LEU 90 15.09 +/- 3.90 0.032% * 0.3328% (0.17 0.02 0.02) = 0.001% QG2 VAL 122 - QD1 LEU 17 11.92 +/- 2.53 0.144% * 0.0751% (0.04 0.02 0.02) = 0.001% HG13 ILE 68 - QD1 LEU 17 12.49 +/- 3.84 0.032% * 0.2033% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - QD1 LEU 17 12.82 +/- 3.19 0.019% * 0.2303% (0.12 0.02 0.02) = 0.000% HG13 ILE 68 - QD1 LEU 90 14.40 +/- 4.77 0.009% * 0.4910% (0.25 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 17 12.96 +/- 3.12 0.027% * 0.1575% (0.08 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 90 14.25 +/- 2.97 0.008% * 0.5272% (0.26 0.02 0.02) = 0.000% QG1 VAL 47 - QD1 LEU 90 14.55 +/- 3.63 0.005% * 0.5560% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 LEU 17 13.47 +/- 3.32 0.017% * 0.1378% (0.07 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 90 14.71 +/- 3.37 0.005% * 0.3802% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 17 13.01 +/- 2.02 0.008% * 0.2183% (0.11 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 2 structures by 0.34 A, kept. Peak 3351 (0.93, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3352 (4.99, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3353 (8.81, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3354 (8.81, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3355 (7.32, 3.43, 65.81 ppm): 14 chemical-shift based assignments, quality = 0.0338, support = 6.68, residual support = 154.5: O HN ILE 48 - HA ILE 48 2.75 +/- 0.08 91.837% * 40.3812% (0.03 10.0 6.72 159.37) = 96.367% kept HN VAL 47 - HA ILE 48 5.06 +/- 0.20 2.439% * 56.4042% (0.14 1.0 5.73 26.26) = 3.575% kept QD PHE 34 - HB2 SER 69 9.97 +/- 3.11 4.822% * 0.4196% (0.31 1.0 0.02 0.02) = 0.053% QE PHE 34 - HB2 SER 69 10.12 +/- 2.40 0.318% * 0.3390% (0.25 1.0 0.02 0.02) = 0.003% HZ2 TRP 51 - HA ILE 48 8.41 +/- 2.48 0.360% * 0.1634% (0.12 1.0 0.02 3.28) = 0.002% HN VAL 47 - HB2 SER 69 13.51 +/- 3.04 0.123% * 0.4085% (0.30 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB2 SER 69 11.82 +/- 2.50 0.038% * 0.3390% (0.25 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA ILE 48 12.76 +/- 2.03 0.016% * 0.1634% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA ILE 48 13.64 +/- 1.73 0.010% * 0.2022% (0.15 1.0 0.02 0.02) = 0.000% HN ILE 48 - HB2 SER 69 13.91 +/- 2.55 0.022% * 0.0838% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 SER 69 17.00 +/- 3.63 0.004% * 0.4004% (0.29 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA ILE 48 14.08 +/- 2.65 0.010% * 0.1634% (0.12 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 SER 69 21.16 +/- 3.03 0.001% * 0.3390% (0.25 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA ILE 48 22.52 +/- 3.80 0.001% * 0.1930% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HB2 SER 69 - HB2 SER 69 (0.30) kept HA ILE 48 - HA ILE 48 (0.03) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.26, residual support = 47.2: O HN VAL 62 - HA VAL 62 2.78 +/- 0.07 99.506% * 99.7708% (0.87 10.0 4.26 47.17) = 100.000% kept HN GLU- 56 - HA VAL 62 10.08 +/- 3.39 0.487% * 0.0720% (0.62 1.0 0.02 0.47) = 0.000% HN ILE 101 - HA VAL 62 18.07 +/- 3.94 0.004% * 0.0764% (0.66 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 18.68 +/- 3.30 0.004% * 0.0808% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.51, support = 3.21, residual support = 39.9: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 23.151% * 79.3413% (0.77 10.0 10.00 3.83 39.90) = 54.613% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 76.467% * 19.9606% (0.19 10.0 1.00 2.46 39.90) = 45.382% kept T QD1 ILE 101 - HG3 ARG+ 84 12.09 +/- 3.16 0.345% * 0.4642% (0.45 1.0 10.00 0.02 0.02) = 0.005% T QD1 LEU 23 - HG12 ILE 101 11.97 +/- 3.75 0.010% * 0.1402% (0.14 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 ARG+ 84 14.55 +/- 4.11 0.028% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 ARG+ 84 18.09 +/- 3.16 0.000% * 0.0820% (0.08 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3359 (8.01, 3.84, 64.57 ppm): 5 chemical-shift based assignments, quality = 0.108, support = 0.0199, residual support = 0.0199: HN ILE 19 - HB2 SER 85 8.60 +/- 2.55 69.063% * 13.2515% (0.08 0.02 0.02) = 54.588% kept HN MET 126 - HB2 SER 85 15.02 +/- 6.55 17.987% * 22.5886% (0.13 0.02 0.02) = 24.234% kept HN LYS+ 111 - HB2 SER 85 12.63 +/- 2.63 8.502% * 29.4918% (0.17 0.02 0.02) = 14.955% kept HN SER 27 - HB2 SER 85 18.11 +/- 4.73 3.344% * 29.4918% (0.17 0.02 0.02) = 5.883% kept HN LEU 43 - HB2 SER 85 18.88 +/- 2.93 1.104% * 5.1764% (0.03 0.02 0.02) = 0.341% Distance limit 5.50 A violated in 12 structures by 1.85 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3360 (8.01, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3361 (0.11, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3362 (0.89, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3363 (2.14, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3364 (3.08, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3365 (3.52, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3366 (6.87, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3367 (7.33, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3368 (7.06, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3369 (7.51, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.66) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.712, support = 1.12, residual support = 7.52: QG2 ILE 29 - QD1 LEU 23 4.80 +/- 1.43 49.891% * 66.9362% (0.71 1.27 7.55) = 80.735% kept HG12 ILE 29 - QD1 LEU 23 6.04 +/- 2.38 29.104% * 26.8601% (0.72 0.51 7.55) = 18.899% kept QG1 VAL 105 - QD1 LEU 23 13.13 +/- 4.67 7.112% * 0.8865% (0.60 0.02 0.02) = 0.152% QG2 VAL 62 - QD1 LEU 23 8.23 +/- 2.00 4.195% * 1.0613% (0.72 0.02 0.02) = 0.108% QG2 VAL 99 - QD1 LEU 23 8.89 +/- 2.94 7.309% * 0.3276% (0.22 0.02 0.02) = 0.058% HG3 LYS+ 63 - QD1 LEU 23 11.39 +/- 3.04 0.809% * 1.0040% (0.68 0.02 0.02) = 0.020% QD1 LEU 17 - QD1 LEU 23 12.88 +/- 2.12 0.500% * 0.8499% (0.58 0.02 0.02) = 0.010% HG12 ILE 68 - QD1 LEU 23 11.65 +/- 2.27 0.364% * 1.0519% (0.71 0.02 0.02) = 0.009% HG LEU 74 - QD1 LEU 23 12.57 +/- 2.06 0.353% * 0.7273% (0.49 0.02 0.02) = 0.006% QG2 VAL 73 - QD1 LEU 23 12.81 +/- 2.15 0.362% * 0.2951% (0.20 0.02 0.02) = 0.003% Distance limit 5.20 A violated in 3 structures by 0.28 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 2.83, residual support = 51.3: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 99.265% * 98.1859% (0.60 10.0 1.00 2.83 51.31) = 99.999% kept T HG12 ILE 101 - QD1 LEU 23 11.97 +/- 3.75 0.038% * 0.8983% (0.55 1.0 10.00 0.02 0.02) = 0.000% HB ILE 100 - QD1 LEU 23 10.51 +/- 2.91 0.378% * 0.0898% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD1 LEU 23 6.27 +/- 0.92 0.230% * 0.0854% (0.52 1.0 1.00 0.02 6.10) = 0.000% HB2 LEU 67 - QD1 LEU 23 11.91 +/- 3.25 0.055% * 0.0898% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - QD1 LEU 23 12.44 +/- 2.76 0.007% * 0.0760% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 15.17 +/- 5.16 0.015% * 0.0181% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD1 LEU 23 18.09 +/- 3.16 0.001% * 0.4833% (0.30 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 15.18 +/- 5.16 0.009% * 0.0206% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 19.63 +/- 3.87 0.001% * 0.0527% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3373 (1.91, 0.59, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.564, support = 3.2, residual support = 48.5: O T HB2 LEU 23 - QD1 LEU 23 2.65 +/- 0.45 81.425% * 60.0313% (0.58 10.0 10.00 3.23 51.31) = 93.641% kept T HB ILE 29 - QD1 LEU 23 6.02 +/- 2.10 8.398% * 39.4434% (0.38 1.0 10.00 2.67 7.55) = 6.346% kept HB3 GLU- 56 - QD1 LEU 23 7.83 +/- 2.81 6.802% * 0.0626% (0.60 1.0 1.00 0.02 0.02) = 0.008% HB3 GLU- 54 - QD1 LEU 23 8.93 +/- 2.01 3.114% * 0.0735% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 102 - QD1 LEU 23 12.13 +/- 3.69 0.077% * 0.0743% (0.71 1.0 1.00 0.02 0.36) = 0.000% HD3 LYS+ 63 - QD1 LEU 23 11.21 +/- 2.70 0.064% * 0.0735% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QD1 LEU 23 18.59 +/- 5.80 0.032% * 0.0672% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 14.93 +/- 5.71 0.057% * 0.0167% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 17.29 +/- 3.87 0.018% * 0.0208% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 18 - QD1 LEU 23 13.71 +/- 1.71 0.007% * 0.0336% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 19.26 +/- 5.52 0.004% * 0.0515% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 18.73 +/- 3.05 0.003% * 0.0515% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.457, support = 0.526, residual support = 1.4: T HG2 GLN 102 - QD1 LEU 23 11.85 +/- 3.62 6.406% * 80.6759% (0.62 10.00 0.38 0.36) = 53.224% kept HA1 GLY 58 - QD1 LEU 23 6.46 +/- 1.64 58.165% * 5.5499% (0.22 1.00 0.75 3.16) = 33.247% kept HB2 LYS+ 113 - QD1 LEU 23 13.82 +/- 6.26 12.338% * 8.7408% (0.38 1.00 0.68 1.41) = 11.107% kept T HG2 MET 126 - QD1 LEU 23 16.98 +/- 6.32 5.509% * 3.5702% (0.52 10.00 0.02 0.02) = 2.026% kept HG3 GLU- 54 - QD1 LEU 23 9.41 +/- 2.28 13.254% * 0.1845% (0.27 1.00 0.02 0.02) = 0.252% HB3 PRO 104 - QD1 LEU 23 14.83 +/- 3.94 1.559% * 0.4873% (0.71 1.00 0.02 0.02) = 0.078% HG2 PRO 104 - QD1 LEU 23 14.16 +/- 3.67 1.991% * 0.2021% (0.30 1.00 0.02 0.02) = 0.041% HB2 ASP- 82 - QD1 LEU 23 17.64 +/- 3.38 0.434% * 0.4409% (0.65 1.00 0.02 0.02) = 0.020% HB3 GLU- 75 - QD1 LEU 23 16.28 +/- 2.67 0.345% * 0.1484% (0.22 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 6 structures by 0.72 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.452, support = 0.843, residual support = 2.0: HB3 PHE 21 - QD1 LEU 23 5.67 +/- 1.88 52.364% * 29.2347% (0.27 0.97 1.12) = 50.566% kept HA1 GLY 58 - QD1 LEU 23 6.46 +/- 1.64 24.608% * 55.8409% (0.67 0.75 3.16) = 45.389% kept HB3 ASN 57 - QD1 LEU 23 8.41 +/- 2.37 10.897% * 6.8330% (0.18 0.34 0.02) = 2.460% kept HE3 LYS+ 20 - QD1 LEU 23 8.99 +/- 2.28 6.458% * 7.1194% (0.44 0.15 0.02) = 1.519% kept HB3 ASP- 115 - QD1 LEU 23 16.99 +/- 5.73 5.198% * 0.3563% (0.16 0.02 0.02) = 0.061% HB2 ASN 119 - QD1 LEU 23 20.62 +/- 6.26 0.214% * 0.3991% (0.18 0.02 0.02) = 0.003% HB3 ASN 89 - QD1 LEU 23 14.46 +/- 3.13 0.261% * 0.2166% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.6, support = 1.03, residual support = 1.19: HA LYS+ 113 - QD1 LEU 23 14.32 +/- 5.93 23.430% * 83.4520% (0.66 1.16 1.41) = 84.684% kept HA GLU- 107 - QD1 LEU 23 17.20 +/- 6.83 20.623% * 10.8834% (0.32 0.31 0.02) = 9.721% kept HA MET 97 - QD1 LEU 23 12.82 +/- 2.84 35.534% * 3.2701% (0.11 0.27 0.02) = 5.033% kept HA ASP- 115 - QD1 LEU 23 17.13 +/- 5.27 7.817% * 0.8813% (0.41 0.02 0.02) = 0.298% HA ASN 89 - QD1 LEU 23 14.29 +/- 2.58 10.883% * 0.3828% (0.18 0.02 0.02) = 0.180% HA PRO 116 - QD1 LEU 23 17.32 +/- 4.33 1.711% * 1.1304% (0.52 0.02 0.02) = 0.084% Distance limit 5.50 A violated in 13 structures by 3.23 A, kept. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 3.87, residual support = 33.3: HZ3 TRP 51 - QD1 LEU 23 2.94 +/- 0.84 99.955% * 98.9576% (0.27 3.87 33.26) = 100.000% kept QE TYR 83 - QD1 LEU 23 14.19 +/- 2.42 0.045% * 1.0424% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3378 (7.19, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.677, support = 4.91, residual support = 33.3: HH2 TRP 51 - QD1 LEU 23 3.07 +/- 1.02 91.879% * 84.3562% (0.68 4.97 33.26) = 98.387% kept HN TRP 51 - QD1 LEU 23 6.80 +/- 1.24 8.121% * 15.6438% (0.38 1.66 33.26) = 1.613% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.516, support = 0.67, residual support = 2.36: HA1 GLY 58 - QD1 LEU 23 6.46 +/- 1.64 67.592% * 51.6974% (0.46 0.75 3.16) = 74.671% kept HE3 LYS+ 60 - QD1 LEU 23 9.24 +/- 4.40 25.353% * 46.1544% (0.70 0.44 0.02) = 25.005% kept HG3 MET 97 - QD1 LEU 23 12.63 +/- 3.27 7.055% * 2.1482% (0.71 0.02 0.02) = 0.324% Distance limit 5.50 A violated in 7 structures by 0.97 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.38, support = 3.21, residual support = 32.9: HZ2 TRP 51 - QD1 LEU 23 4.41 +/- 0.55 93.772% * 81.5772% (0.38 3.23 33.26) = 98.930% kept HE22 GLN 102 - QD1 LEU 23 12.14 +/- 4.16 4.759% * 17.2659% (0.44 0.59 0.36) = 1.063% kept QE PHE 34 - QD1 LEU 23 11.33 +/- 1.76 0.679% * 0.5045% (0.38 0.02 0.02) = 0.004% HZ PHE 34 - QD1 LEU 23 12.35 +/- 1.93 0.419% * 0.5045% (0.38 0.02 0.02) = 0.003% QD PHE 34 - QD1 LEU 23 12.43 +/- 1.88 0.371% * 0.1479% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 1.83, residual support = 33.3: HE3 TRP 51 - QD1 LEU 23 4.10 +/- 1.02 99.966% * 99.4674% (0.55 1.83 33.26) = 100.000% kept HN ASP- 82 - QD1 LEU 23 18.71 +/- 3.29 0.034% * 0.5326% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.39, support = 3.83, residual support = 45.5: HN LEU 23 - QD1 LEU 23 3.64 +/- 1.00 90.013% * 42.1845% (0.35 3.96 51.31) = 86.801% kept HN ILE 29 - QD1 LEU 23 6.76 +/- 2.08 9.987% * 57.8155% (0.65 2.95 7.55) = 13.199% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3384 (7.33, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3385 (7.91, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3386 (8.24, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3387 (1.64, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3388 (1.59, 0.85, 23.55 ppm): 20 chemical-shift based assignments, quality = 0.118, support = 2.53, residual support = 8.35: T HG LEU 17 - QD2 LEU 90 5.09 +/- 1.68 32.061% * 84.0425% (0.11 10.00 2.65 8.39) = 83.875% kept HB3 LEU 17 - QD2 LEU 90 4.83 +/- 1.41 41.903% * 12.0734% (0.16 1.00 1.95 8.39) = 15.748% kept HB ILE 19 - QD2 LEU 90 9.22 +/- 2.20 3.418% * 2.9048% (0.12 1.00 0.63 0.02) = 0.309% HB3 LYS+ 32 - QD2 LEU 90 11.83 +/- 3.19 4.135% * 0.2040% (0.27 1.00 0.02 0.02) = 0.026% HG2 LYS+ 110 - QD2 LEU 90 10.83 +/- 3.32 5.390% * 0.0840% (0.11 1.00 0.02 0.02) = 0.014% HD3 LYS+ 32 - QD2 LEU 90 12.25 +/- 3.31 2.529% * 0.1484% (0.20 1.00 0.02 0.02) = 0.012% HG3 LYS+ 110 - QD2 LEU 90 10.70 +/- 3.63 3.681% * 0.0917% (0.12 1.00 0.02 0.02) = 0.011% HG LEU 17 - QG1 VAL 122 12.71 +/- 3.31 4.236% * 0.0205% (0.03 1.00 0.02 0.02) = 0.003% HB3 LEU 17 - QG1 VAL 122 12.34 +/- 3.05 0.956% * 0.0302% (0.04 1.00 0.02 0.02) = 0.001% HG3 LYS+ 110 - QG1 VAL 122 10.22 +/- 2.60 0.749% * 0.0223% (0.03 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QG1 VAL 122 10.23 +/- 2.22 0.526% * 0.0205% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 90 19.42 +/- 5.37 0.098% * 0.0995% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 90 14.69 +/- 3.51 0.125% * 0.0315% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 90 19.46 +/- 4.91 0.029% * 0.0697% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG1 VAL 122 18.04 +/- 3.95 0.031% * 0.0496% (0.07 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG1 VAL 122 15.57 +/- 3.05 0.068% * 0.0223% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG1 VAL 122 18.67 +/- 3.86 0.018% * 0.0361% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG1 VAL 122 22.16 +/- 6.62 0.010% * 0.0242% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 122 22.23 +/- 6.66 0.012% * 0.0170% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG1 VAL 122 19.86 +/- 4.40 0.026% * 0.0077% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 3 structures by 0.32 A, kept. Peak 3389 (0.85, 0.85, 23.55 ppm): 24 chemical-shift based assignments, quality = 0.131, support = 2.4, residual support = 15.9: O QD1 LEU 90 - QD2 LEU 90 2.09 +/- 0.03 42.328% * 69.8395% (0.14 10.0 1.00 2.40 15.49) = 90.748% kept O QG2 VAL 122 - QG1 VAL 122 2.06 +/- 0.05 45.537% * 3.5966% (0.01 10.0 1.00 1.00 30.51) = 5.028% kept T QD2 LEU 17 - QD2 LEU 90 4.52 +/- 1.49 6.694% * 20.4817% (0.04 1.0 10.00 4.19 8.39) = 4.209% kept T QG1 VAL 94 - QD2 LEU 90 7.48 +/- 2.22 0.468% * 0.4097% (0.08 1.0 10.00 0.02 0.02) = 0.006% T QD1 LEU 90 - QG1 VAL 122 10.09 +/- 3.30 0.754% * 0.1700% (0.03 1.0 10.00 0.02 0.02) = 0.004% HG3 LYS+ 113 - QD2 LEU 90 11.39 +/- 4.17 2.475% * 0.0296% (0.06 1.0 1.00 0.02 0.02) = 0.002% T HG LEU 74 - QD2 LEU 90 9.11 +/- 2.35 0.075% * 0.5480% (0.11 1.0 10.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - QD2 LEU 90 11.32 +/- 3.96 0.543% * 0.0498% (0.10 1.0 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 117 - QG1 VAL 122 9.88 +/- 3.36 0.055% * 0.3224% (0.07 1.0 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 117 - QG1 VAL 122 10.10 +/- 3.20 0.031% * 0.3167% (0.06 1.0 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - QD2 LEU 90 12.09 +/- 3.05 0.005% * 1.3245% (0.27 1.0 10.00 0.02 0.02) = 0.000% QD2 LEU 17 - QG1 VAL 122 10.32 +/- 2.63 0.921% * 0.0050% (0.01 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - QD2 LEU 90 12.29 +/- 2.83 0.004% * 1.3012% (0.26 1.0 10.00 0.02 0.02) = 0.000% T QD1 ILE 29 - QD2 LEU 90 13.17 +/- 2.25 0.002% * 0.9118% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB ILE 101 - QG1 VAL 122 11.24 +/- 3.19 0.053% * 0.0290% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 90 9.92 +/- 2.35 0.020% * 0.0646% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - QD2 LEU 90 10.73 +/- 2.64 0.009% * 0.1190% (0.24 1.0 1.00 0.02 0.02) = 0.000% T QG2 ILE 100 - QG1 VAL 122 11.80 +/- 2.41 0.004% * 0.1573% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HG LEU 74 - QG1 VAL 122 14.94 +/- 3.72 0.003% * 0.1334% (0.03 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 90 10.81 +/- 2.82 0.011% * 0.0296% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 113 - QG1 VAL 122 13.21 +/- 3.30 0.003% * 0.1213% (0.02 1.0 10.00 0.02 0.02) = 0.000% QD1 ILE 29 - QG1 VAL 122 16.08 +/- 4.63 0.002% * 0.0222% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - QG1 VAL 122 13.50 +/- 2.99 0.002% * 0.0100% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG1 VAL 122 13.40 +/- 3.59 0.003% * 0.0072% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 3390 (3.81, 0.85, 23.55 ppm): 16 chemical-shift based assignments, quality = 0.231, support = 5.46, residual support = 46.1: HA ASN 89 - QD2 LEU 90 5.23 +/- 0.67 61.133% * 91.2162% (0.23 5.51 46.50) = 99.036% kept HD3 PRO 116 - QD2 LEU 90 10.20 +/- 2.98 7.456% * 6.4475% (0.23 0.39 0.02) = 0.854% kept HA2 GLY 92 - QD2 LEU 90 6.69 +/- 1.38 15.906% * 0.2649% (0.18 0.02 2.53) = 0.075% HD3 PRO 112 - QD2 LEU 90 12.34 +/- 3.40 3.071% * 0.3221% (0.22 0.02 0.02) = 0.018% HD3 PRO 112 - QG1 VAL 122 12.18 +/- 3.78 6.385% * 0.0784% (0.05 0.02 0.02) = 0.009% HD3 PRO 116 - QG1 VAL 122 11.52 +/- 2.99 2.769% * 0.0814% (0.06 0.02 0.02) = 0.004% HA ASN 89 - QG1 VAL 122 10.88 +/- 2.80 2.355% * 0.0806% (0.06 0.02 0.02) = 0.003% HA2 GLY 92 - QG1 VAL 122 13.84 +/- 3.31 0.438% * 0.0645% (0.04 0.02 0.02) = 0.001% HA LYS+ 44 - QD2 LEU 90 16.75 +/- 3.91 0.177% * 0.1574% (0.11 0.02 0.02) = 0.000% HA GLU- 45 - QD2 LEU 90 18.92 +/- 3.89 0.064% * 0.3779% (0.26 0.02 0.02) = 0.000% HB3 SER 41 - QD2 LEU 90 20.15 +/- 3.90 0.039% * 0.3721% (0.26 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 90 18.77 +/- 2.59 0.045% * 0.2543% (0.18 0.02 0.02) = 0.000% HA LYS+ 44 - QG1 VAL 122 21.24 +/- 4.76 0.084% * 0.0383% (0.03 0.02 0.02) = 0.000% HA GLU- 45 - QG1 VAL 122 23.09 +/- 4.99 0.026% * 0.0920% (0.06 0.02 0.02) = 0.000% HB3 SER 41 - QG1 VAL 122 24.85 +/- 5.06 0.022% * 0.0906% (0.06 0.02 0.02) = 0.000% HA ILE 48 - QG1 VAL 122 22.19 +/- 5.05 0.028% * 0.0619% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3391 (0.58, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 3.25, residual support = 51.3: O QD1 LEU 23 - QD2 LEU 23 2.06 +/- 0.07 99.855% * 99.9798% (0.92 10.0 3.25 51.31) = 100.000% kept QD1 ILE 101 - QD2 LEU 23 9.36 +/- 3.01 0.145% * 0.0202% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.545, support = 0.644, residual support = 1.67: HA1 GLY 58 - QD2 LEU 23 6.68 +/- 1.88 60.276% * 12.8236% (0.26 0.75 3.16) = 49.046% kept HG2 GLN 102 - QD2 LEU 23 11.26 +/- 4.35 14.310% * 34.1729% (0.88 0.59 0.36) = 31.029% kept HG2 PRO 104 - QD2 LEU 23 13.39 +/- 4.67 6.117% * 25.6882% (0.83 0.47 0.02) = 9.970% kept HB3 PRO 104 - QD2 LEU 23 14.01 +/- 4.94 5.959% * 21.8900% (0.71 0.47 0.02) = 8.276% kept HG3 GLN 102 - QD2 LEU 23 11.53 +/- 4.10 7.444% * 3.1151% (0.13 0.38 0.36) = 1.471% kept HB2 ASP- 82 - QD2 LEU 23 17.14 +/- 3.96 1.473% * 1.1232% (0.86 0.02 0.02) = 0.105% HG2 MET 126 - QD2 LEU 23 16.78 +/- 6.51 2.070% * 0.3034% (0.23 0.02 0.02) = 0.040% HB3 LYS+ 78 - QD2 LEU 23 18.94 +/- 4.54 1.617% * 0.3756% (0.29 0.02 0.02) = 0.039% HB3 GLU- 75 - QD2 LEU 23 15.85 +/- 3.11 0.736% * 0.5080% (0.39 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 6 structures by 0.62 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 7 chemical-shift based assignments, quality = 0.56, support = 0.838, residual support = 1.96: HA1 GLY 58 - QD2 LEU 23 6.68 +/- 1.88 21.263% * 55.7951% (0.86 1.00 0.75 3.16) = 46.306% kept HB3 PHE 21 - QD2 LEU 23 5.32 +/- 2.09 44.197% * 25.9198% (0.29 1.00 1.05 1.12) = 44.715% kept HB3 ASN 57 - QD2 LEU 23 8.46 +/- 3.02 14.992% * 8.2012% (0.29 1.00 0.33 0.02) = 4.799% kept HE3 LYS+ 20 - QD2 LEU 23 8.52 +/- 2.65 15.237% * 6.5003% (0.49 1.00 0.15 0.02) = 3.866% kept T HB3 ASP- 115 - QD2 LEU 23 16.35 +/- 6.15 2.612% * 2.8079% (0.16 10.00 0.02 0.02) = 0.286% HB2 ASN 119 - QD2 LEU 23 20.03 +/- 6.90 1.101% * 0.4949% (0.29 1.00 0.02 0.02) = 0.021% HB3 ASN 89 - QD2 LEU 23 13.68 +/- 3.74 0.598% * 0.2808% (0.16 1.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 0.653, residual support = 2.27: HA1 GLY 58 - QD2 LEU 23 6.68 +/- 1.88 49.984% * 49.4729% (0.63 0.75 3.16) = 71.706% kept HE3 LYS+ 60 - QD2 LEU 23 9.16 +/- 4.41 32.050% * 22.1869% (0.45 0.47 0.02) = 20.620% kept HB2 HIS+ 98 - QD2 LEU 23 10.99 +/- 2.68 10.495% * 17.4901% (0.74 0.23 0.02) = 5.323% kept HG3 MET 97 - QD2 LEU 23 12.33 +/- 3.34 7.470% * 10.8502% (0.38 0.27 0.02) = 2.350% kept Distance limit 5.50 A violated in 7 structures by 0.74 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.317, support = 3.08, residual support = 51.3: HA LEU 23 - QD2 LEU 23 3.38 +/- 0.73 96.856% * 87.1193% (0.32 3.08 51.31) = 99.886% kept HA ASN 89 - QD2 LEU 23 13.48 +/- 3.32 0.721% * 12.0062% (0.18 0.75 0.02) = 0.102% HD3 ARG+ 53 - QD2 LEU 23 10.08 +/- 2.43 2.316% * 0.4135% (0.23 0.02 0.02) = 0.011% HE3 LYS+ 63 - QD2 LEU 23 12.24 +/- 2.80 0.106% * 0.4610% (0.26 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 0.533, residual support = 0.02: HA ASN 89 - QD2 LEU 23 13.48 +/- 3.32 6.335% * 95.0275% (0.69 0.75 0.02) = 70.209% kept HA ILE 48 - QD2 LEU 23 7.20 +/- 3.27 72.293% * 3.3451% (0.91 0.02 0.02) = 28.204% kept HD3 PRO 104 - QD2 LEU 23 13.19 +/- 4.66 16.070% * 0.4623% (0.13 0.02 0.02) = 0.866% kept HA LEU 43 - QD2 LEU 23 10.81 +/- 2.18 5.302% * 1.1651% (0.32 0.02 0.02) = 0.721% kept Distance limit 5.50 A violated in 8 structures by 0.98 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3397 (3.85, 0.29, 23.82 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 0.568, residual support = 0.0199: HA ASN 89 - QD2 LEU 23 13.48 +/- 3.32 5.231% * 79.9285% (0.83 0.75 0.02) = 73.551% kept HA ILE 48 - QD2 LEU 23 7.20 +/- 3.27 57.019% * 1.2167% (0.47 0.02 0.02) = 12.203% kept HA VAL 87 - QD2 LEU 23 16.35 +/- 4.40 3.326% * 11.6106% (0.49 0.18 0.02) = 6.794% kept HA LYS+ 44 - QD2 LEU 23 9.08 +/- 3.21 16.442% * 1.3404% (0.52 0.02 0.02) = 3.877% kept HB3 SER 88 - QD2 LEU 23 14.47 +/- 4.14 6.511% * 1.5435% (0.60 0.02 0.02) = 1.768% kept HD3 PRO 86 - QD2 LEU 23 15.00 +/- 3.68 1.996% * 2.3387% (0.91 0.02 0.02) = 0.821% kept HD3 PRO 116 - QD2 LEU 23 16.21 +/- 5.35 5.599% * 0.5312% (0.21 0.02 0.02) = 0.523% kept HB2 SER 85 - QD2 LEU 23 14.62 +/- 3.80 2.785% * 0.5949% (0.23 0.02 0.02) = 0.291% HA2 GLY 92 - QD2 LEU 23 16.47 +/- 3.49 1.090% * 0.8955% (0.35 0.02 0.02) = 0.172% Distance limit 5.50 A violated in 9 structures by 1.06 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 0.658, residual support = 0.395: HA2 GLY 26 - QD2 LEU 23 4.66 +/- 1.45 52.957% * 31.1078% (0.49 0.70 0.41) = 92.888% kept HB THR 61 - QD2 LEU 23 10.39 +/- 3.25 5.572% * 7.5011% (0.86 0.10 0.02) = 2.357% kept HA1 GLY 26 - QD2 LEU 23 5.11 +/- 1.27 27.326% * 1.4734% (0.81 0.02 0.41) = 2.270% kept HA PRO 112 - QD2 LEU 23 14.54 +/- 6.55 8.749% * 2.5762% (0.14 0.20 0.02) = 1.271% kept HA ASN 89 - QD2 LEU 23 13.48 +/- 3.32 0.279% * 51.2608% (0.75 0.75 0.02) = 0.807% kept HA LYS+ 60 - QD2 LEU 23 9.17 +/- 2.93 4.565% * 1.4231% (0.16 0.10 0.02) = 0.366% HA VAL 73 - QD2 LEU 23 14.61 +/- 2.58 0.207% * 1.6619% (0.91 0.02 0.02) = 0.019% HA VAL 94 - QD2 LEU 23 15.04 +/- 2.45 0.163% * 1.4734% (0.81 0.02 0.02) = 0.014% HA LYS+ 117 - QD2 LEU 23 18.48 +/- 5.16 0.096% * 1.0988% (0.60 0.02 0.02) = 0.006% HA THR 38 - QD2 LEU 23 16.61 +/- 2.75 0.086% * 0.4235% (0.23 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3399 (7.33, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 2.91, residual support = 32.5: HZ2 TRP 51 - QD2 LEU 23 5.08 +/- 1.25 82.908% * 85.7549% (0.93 2.96 33.26) = 97.854% kept HN VAL 47 - QD2 LEU 23 8.63 +/- 2.49 12.467% * 12.3122% (0.60 0.66 0.02) = 2.113% kept QE PHE 34 - QD2 LEU 23 10.99 +/- 2.05 1.931% * 0.5800% (0.93 0.02 0.02) = 0.015% HZ PHE 34 - QD2 LEU 23 11.99 +/- 2.17 1.182% * 0.5800% (0.93 0.02 0.02) = 0.009% QD PHE 34 - QD2 LEU 23 12.12 +/- 2.25 0.934% * 0.4212% (0.67 0.02 0.02) = 0.005% HN ARG+ 84 - QD2 LEU 23 16.47 +/- 3.75 0.578% * 0.3518% (0.56 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 2 structures by 0.16 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 3.97, residual support = 33.3: HH2 TRP 51 - QD2 LEU 23 3.73 +/- 1.21 94.074% * 89.6351% (0.92 3.99 33.26) = 99.277% kept HN TRP 51 - QD2 LEU 23 7.71 +/- 1.54 5.926% * 10.3649% (0.60 0.71 33.26) = 0.723% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3401 (6.74, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 2.94, residual support = 33.3: HZ3 TRP 51 - QD2 LEU 23 3.86 +/- 1.03 99.685% * 99.3249% (0.88 2.94 33.26) = 99.998% kept QE TYR 83 - QD2 LEU 23 13.70 +/- 2.70 0.315% * 0.6751% (0.88 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.70, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3404 (2.22, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3406 (0.86, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3408 (-0.04, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3409 (2.22, 3.54, 65.47 ppm): 14 chemical-shift based assignments, quality = 0.126, support = 0.02, residual support = 0.02: HG3 GLU- 18 - HB3 SER 69 13.77 +/- 2.78 27.038% * 10.5062% (0.14 0.02 0.02) = 34.600% kept HG3 GLU- 75 - HB3 SER 69 14.11 +/- 3.15 26.516% * 9.0931% (0.12 0.02 0.02) = 29.368% kept HB2 GLU- 50 - HB3 SER 69 16.21 +/- 3.22 15.944% * 10.0495% (0.14 0.02 0.02) = 19.517% kept HG3 MET 126 - HB3 SER 69 22.25 +/- 8.34 3.414% * 8.3197% (0.11 0.02 0.02) = 3.460% kept HA1 GLY 58 - HB3 SER 69 18.58 +/- 2.97 5.688% * 4.0188% (0.05 0.02 0.02) = 2.784% kept HB2 LYS+ 113 - HB3 SER 69 18.82 +/- 3.85 5.248% * 3.0268% (0.04 0.02 0.02) = 1.935% kept HB VAL 80 - HB3 SER 69 17.64 +/- 3.56 7.344% * 2.1544% (0.03 0.02 0.02) = 1.927% kept HG2 GLU- 56 - HB3 SER 69 21.89 +/- 3.77 2.148% * 5.7276% (0.08 0.02 0.02) = 1.499% kept HB3 PRO 52 - HB3 SER 69 23.33 +/- 3.01 1.149% * 10.6709% (0.14 0.02 0.02) = 1.494% kept HG3 GLU- 107 - HB3 SER 69 25.37 +/- 4.57 0.802% * 10.2981% (0.14 0.02 0.02) = 1.006% kept HG3 MET 118 - HB3 SER 69 25.13 +/- 3.14 0.637% * 10.8864% (0.15 0.02 0.02) = 0.845% kept HG2 MET 126 - HB3 SER 69 22.74 +/- 7.94 2.669% * 1.6797% (0.02 0.02 0.02) = 0.546% kept HG3 GLU- 54 - HB3 SER 69 25.39 +/- 3.57 0.950% * 4.4756% (0.06 0.02 0.02) = 0.518% kept HG3 GLU- 109 - HB3 SER 69 26.09 +/- 3.39 0.453% * 9.0931% (0.12 0.02 0.02) = 0.502% kept Distance limit 5.50 A violated in 19 structures by 4.50 A, eliminated. Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 6 chemical-shift based assignments, quality = 0.0769, support = 0.02, residual support = 0.02: HB3 MET 97 - HB3 SER 69 9.77 +/- 3.10 66.655% * 8.3404% (0.05 0.02 0.02) = 50.132% kept HB VAL 99 - HB3 SER 69 14.02 +/- 3.79 11.296% * 22.5711% (0.12 0.02 0.02) = 22.991% kept HB3 MET 126 - HB3 SER 69 22.62 +/- 8.38 4.023% * 25.5622% (0.14 0.02 0.02) = 9.273% kept HG3 ARG+ 84 - HB3 SER 69 18.25 +/- 3.77 6.265% * 14.2171% (0.08 0.02 0.02) = 8.032% kept HB3 ARG+ 22 - HB3 SER 69 15.63 +/- 3.03 10.064% * 6.7381% (0.04 0.02 0.02) = 6.115% kept HD3 LYS+ 55 - HB3 SER 69 22.08 +/- 3.67 1.698% * 22.5711% (0.12 0.02 0.02) = 3.457% kept Distance limit 5.50 A violated in 17 structures by 3.40 A, eliminated. Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.141, support = 2.42, residual support = 8.75: QG2 ILE 68 - HB3 SER 69 5.04 +/- 0.62 57.713% * 79.9042% (0.15 2.57 9.52) = 91.677% kept QD2 LEU 43 - HB3 SER 69 6.41 +/- 2.72 36.194% * 9.8409% (0.06 0.84 0.26) = 7.081% kept QD2 LEU 74 - HB3 SER 69 9.76 +/- 2.77 6.094% * 10.2549% (0.15 0.33 0.02) = 1.242% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.0329, support = 0.02, residual support = 0.02: QD1 LEU 74 - HB3 SER 69 9.70 +/- 2.31 100.000% *100.0000% (0.03 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 4.21 A, eliminated. Peak unassigned. Peak 3413 (0.91, 3.43, 65.93 ppm): 14 chemical-shift based assignments, quality = 0.112, support = 4.99, residual support = 26.3: QG1 VAL 47 - HA ILE 48 4.39 +/- 1.08 40.214% * 78.4108% (0.14 4.82 26.26) = 74.638% kept QG2 VAL 47 - HA ILE 48 3.95 +/- 0.73 56.862% * 18.8259% (0.03 5.52 26.26) = 25.338% kept QD1 LEU 67 - HA ILE 48 9.43 +/- 2.79 2.360% * 0.3495% (0.15 0.02 7.96) = 0.020% HG13 ILE 68 - HA ILE 48 11.46 +/- 1.73 0.354% * 0.3687% (0.16 0.02 0.02) = 0.003% QG2 VAL 99 - HA ILE 48 12.32 +/- 2.74 0.091% * 0.2978% (0.13 0.02 0.02) = 0.001% HG LEU 74 - HA ILE 48 16.12 +/- 3.05 0.037% * 0.2291% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HA ILE 48 20.09 +/- 3.11 0.017% * 0.3598% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 48 15.56 +/- 2.40 0.017% * 0.3121% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 48 18.84 +/- 4.15 0.011% * 0.3121% (0.13 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 48 16.88 +/- 2.40 0.012% * 0.1084% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HA ILE 48 19.58 +/- 3.34 0.007% * 0.1602% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 48 19.50 +/- 4.08 0.009% * 0.0972% (0.04 0.02 0.02) = 0.000% QG1 VAL 122 - HA ILE 48 22.19 +/- 5.05 0.004% * 0.1084% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HA ILE 48 21.75 +/- 5.81 0.005% * 0.0601% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 3 chemical-shift based assignments, quality = 0.15, support = 5.85, residual support = 159.4: T QD1 ILE 48 - HA ILE 48 3.07 +/- 0.65 35.960% * 42.5895% (0.16 1.0 10.00 6.61 159.37) = 44.933% kept O HG12 ILE 48 - HA ILE 48 3.07 +/- 0.71 33.412% * 42.5895% (0.16 10.0 1.00 4.84 159.37) = 41.749% kept O HG13 ILE 48 - HA ILE 48 3.20 +/- 0.62 30.627% * 14.8211% (0.06 10.0 1.00 6.45 159.37) = 13.318% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 6.74, residual support = 159.4: O T HB ILE 48 - HA ILE 48 2.70 +/- 0.27 97.815% * 98.0740% (0.14 10.0 10.00 6.74 159.37) = 99.999% kept HB3 GLU- 50 - HA ILE 48 6.91 +/- 1.04 0.517% * 0.0981% (0.14 1.0 1.00 0.02 4.20) = 0.001% HB VAL 94 - HB2 SER 69 9.67 +/- 3.20 1.637% * 0.0271% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 48 - HB2 SER 69 14.20 +/- 2.64 0.023% * 1.6222% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HB2 SER 69 18.48 +/- 3.16 0.006% * 0.1622% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA ILE 48 18.37 +/- 2.76 0.003% * 0.0164% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.65, support = 3.25, residual support = 37.2: QE PHE 34 - HG3 LYS+ 32 4.69 +/- 0.82 49.940% * 31.6705% (0.71 2.89 37.26) = 56.933% kept QD PHE 34 - HG3 LYS+ 32 5.38 +/- 0.58 25.359% * 26.6055% (0.46 3.72 37.26) = 24.286% kept HZ PHE 34 - HG3 LYS+ 32 6.12 +/- 1.28 12.608% * 41.2633% (0.71 3.77 37.26) = 18.726% kept HN VAL 47 - HG3 LYS+ 32 10.42 +/- 4.50 11.814% * 0.1252% (0.41 0.02 0.02) = 0.053% HZ2 TRP 51 - HG3 LYS+ 32 15.46 +/- 4.44 0.227% * 0.2192% (0.71 0.02 0.02) = 0.002% HN ARG+ 84 - HG3 LYS+ 32 16.62 +/- 3.07 0.052% * 0.1163% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 0.55, residual support = 0.433: HN LEU 67 - HG3 LYS+ 32 11.20 +/- 3.88 22.490% * 44.4167% (0.69 0.67 0.70) = 57.305% kept HN VAL 94 - HG3 LYS+ 32 11.79 +/- 3.34 23.865% * 12.4221% (0.38 0.35 0.02) = 17.007% kept HN GLU- 45 - HG3 LYS+ 32 10.32 +/- 4.02 35.263% * 7.5627% (0.20 0.40 0.18) = 15.299% kept HN SER 49 - HG3 LYS+ 32 12.67 +/- 3.69 5.782% * 29.7895% (0.70 0.45 0.02) = 9.881% kept HN ASP- 115 - HG3 LYS+ 32 18.81 +/- 5.02 5.667% * 0.5126% (0.27 0.02 0.02) = 0.167% HN VAL 105 - HG3 LYS+ 32 15.75 +/- 3.06 3.152% * 0.6648% (0.35 0.02 0.02) = 0.120% HN GLY 58 - HG3 LYS+ 32 16.30 +/- 3.82 0.941% * 1.3627% (0.71 0.02 0.02) = 0.074% HN LYS+ 81 - HG3 LYS+ 32 19.73 +/- 2.79 0.901% * 1.3180% (0.69 0.02 0.02) = 0.068% HN THR 106 - HG3 LYS+ 32 17.84 +/- 3.62 1.661% * 0.6123% (0.32 0.02 0.02) = 0.058% HN MET 118 - HG3 LYS+ 32 21.78 +/- 3.24 0.279% * 1.3387% (0.70 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 11 structures by 1.52 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 4.87, residual support = 42.7: HN LYS+ 72 - HG3 LYS+ 72 3.51 +/- 0.93 99.921% * 99.6628% (0.19 4.87 42.68) = 100.000% kept HN LEU 43 - HG3 LYS+ 72 14.91 +/- 3.58 0.079% * 0.3372% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3420 (7.60, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3422 (3.17, 0.82, 25.69 ppm): 15 chemical-shift based assignments, quality = 0.928, support = 0.0199, residual support = 0.133: HD3 ARG+ 84 - QD2 LEU 17 8.82 +/- 3.22 54.945% * 31.4600% (0.98 0.02 0.17) = 76.425% kept HB3 PHE 34 - QD2 LEU 17 12.42 +/- 3.48 12.793% * 30.3611% (0.95 0.02 0.02) = 17.173% kept HD3 PRO 35 - QD2 LEU 17 13.57 +/- 3.51 5.247% * 13.1949% (0.41 0.02 0.02) = 3.061% kept HA1 GLY 58 - QD2 LEU 17 18.07 +/- 3.77 4.723% * 6.6049% (0.21 0.02 0.02) = 1.379% kept HD3 ARG+ 84 - HG2 LYS+ 117 12.96 +/- 3.08 9.307% * 1.8872% (0.06 0.02 0.02) = 0.777% kept HD3 ARG+ 84 - HG3 LYS+ 117 12.80 +/- 3.14 10.807% * 1.3981% (0.04 0.02 0.02) = 0.668% kept HD2 ARG+ 53 - QD2 LEU 17 20.74 +/- 4.26 1.227% * 8.9238% (0.28 0.02 0.02) = 0.484% HB3 PHE 34 - HG2 LYS+ 117 24.58 +/- 4.88 0.127% * 1.8213% (0.06 0.02 0.02) = 0.010% HB3 PHE 34 - HG3 LYS+ 117 24.62 +/- 5.10 0.130% * 1.3493% (0.04 0.02 0.02) = 0.008% HD3 PRO 35 - HG2 LYS+ 117 25.59 +/- 5.30 0.102% * 0.7915% (0.02 0.02 0.02) = 0.004% HD3 PRO 35 - HG3 LYS+ 117 25.69 +/- 5.54 0.103% * 0.5864% (0.02 0.02 0.02) = 0.003% HD2 ARG+ 53 - HG2 LYS+ 117 31.32 +/- 6.53 0.110% * 0.5353% (0.02 0.02 0.02) = 0.003% HA1 GLY 58 - HG2 LYS+ 117 28.53 +/- 6.03 0.128% * 0.3962% (0.01 0.02 0.02) = 0.002% HA1 GLY 58 - HG3 LYS+ 117 28.49 +/- 6.18 0.146% * 0.2935% (0.01 0.02 0.02) = 0.002% HD2 ARG+ 53 - HG3 LYS+ 117 31.22 +/- 6.49 0.104% * 0.3966% (0.01 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 14 structures by 1.90 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3423 (3.98, 0.82, 25.69 ppm): 21 chemical-shift based assignments, quality = 0.985, support = 5.19, residual support = 47.2: HA ASN 89 - QD2 LEU 17 4.73 +/- 0.78 63.313% * 96.9214% (0.99 5.22 47.57) = 99.307% kept HA1 GLY 92 - QD2 LEU 17 6.69 +/- 2.66 29.634% * 1.4040% (0.95 0.08 0.02) = 0.673% kept HB THR 95 - QD2 LEU 17 11.15 +/- 2.69 1.176% * 0.3562% (0.95 0.02 0.02) = 0.007% HA ALA 93 - QD2 LEU 17 8.44 +/- 2.16 2.458% * 0.1413% (0.38 0.02 0.02) = 0.006% HB3 SER 77 - QD2 LEU 17 12.33 +/- 3.34 0.886% * 0.3756% (1.00 0.02 0.02) = 0.005% HA LYS+ 44 - QD2 LEU 17 15.29 +/- 2.75 0.201% * 0.3763% (1.00 0.02 0.02) = 0.001% HB THR 39 - QD2 LEU 17 17.35 +/- 3.49 0.092% * 0.1981% (0.53 0.02 0.02) = 0.000% HA1 GLY 92 - HG2 LYS+ 117 16.70 +/- 3.85 0.363% * 0.0214% (0.06 0.02 0.02) = 0.000% HA1 GLY 92 - HG3 LYS+ 117 16.64 +/- 3.77 0.459% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 SER 77 - HG3 LYS+ 117 22.21 +/- 4.53 0.384% * 0.0167% (0.04 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 117 13.17 +/- 2.28 0.253% * 0.0223% (0.06 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 117 13.18 +/- 2.14 0.223% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 SER 77 - HG2 LYS+ 117 22.48 +/- 4.04 0.113% * 0.0225% (0.06 0.02 0.02) = 0.000% HA ALA 93 - HG2 LYS+ 117 19.94 +/- 4.29 0.244% * 0.0085% (0.02 0.02 0.02) = 0.000% HA ALA 93 - HG3 LYS+ 117 19.84 +/- 4.16 0.163% * 0.0063% (0.02 0.02 0.02) = 0.000% HB THR 95 - HG2 LYS+ 117 24.55 +/- 3.88 0.014% * 0.0214% (0.06 0.02 0.02) = 0.000% HB THR 95 - HG3 LYS+ 117 24.46 +/- 3.69 0.011% * 0.0158% (0.04 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 LYS+ 117 26.98 +/- 3.35 0.003% * 0.0226% (0.06 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 LYS+ 117 26.95 +/- 3.59 0.003% * 0.0167% (0.04 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 117 29.68 +/- 5.14 0.003% * 0.0119% (0.03 0.02 0.02) = 0.000% HB THR 39 - HG3 LYS+ 117 29.65 +/- 5.24 0.003% * 0.0088% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3424 (4.29, 0.82, 25.69 ppm): 39 chemical-shift based assignments, quality = 0.875, support = 4.38, residual support = 33.5: HA ASN 89 - QD2 LEU 17 4.73 +/- 0.78 31.036% * 53.3151% (0.86 5.22 47.57) = 64.736% kept HA LEU 90 - QD2 LEU 17 5.17 +/- 1.25 23.211% * 35.0300% (0.97 3.07 8.39) = 31.809% kept HA SER 85 - QD2 LEU 17 6.90 +/- 2.25 8.401% * 4.9248% (0.38 1.11 0.02) = 1.619% kept HA ARG+ 84 - QD2 LEU 17 8.29 +/- 3.47 13.164% * 2.0108% (0.28 0.61 0.17) = 1.036% kept HA ALA 91 - QD2 LEU 17 6.83 +/- 1.87 6.204% * 1.9356% (0.41 0.40 0.13) = 0.470% HA VAL 73 - QD2 LEU 17 8.01 +/- 2.14 4.081% * 1.7359% (0.77 0.19 0.33) = 0.277% HA PRO 104 - QD2 LEU 17 7.84 +/- 1.70 4.119% * 0.2050% (0.87 0.02 0.02) = 0.033% HA PRO 112 - QD2 LEU 17 11.26 +/- 3.21 3.782% * 0.0729% (0.31 0.02 0.02) = 0.011% HA THR 106 - QD2 LEU 17 10.43 +/- 2.57 0.848% * 0.2050% (0.87 0.02 0.02) = 0.007% HA ILE 29 - QD2 LEU 17 12.15 +/- 2.20 0.173% * 0.1338% (0.57 0.02 0.02) = 0.001% HA THR 106 - HG2 LYS+ 117 12.35 +/- 3.22 0.509% * 0.0123% (0.05 0.02 0.02) = 0.000% HA SER 85 - HG2 LYS+ 117 11.85 +/- 2.45 0.870% * 0.0053% (0.02 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 117 12.39 +/- 2.88 0.461% * 0.0091% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 17 17.83 +/- 3.71 0.028% * 0.0887% (0.38 0.02 0.02) = 0.000% HA LEU 90 - HG2 LYS+ 117 14.39 +/- 3.25 0.173% * 0.0137% (0.06 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 117 11.67 +/- 2.42 0.565% * 0.0039% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HG2 LYS+ 117 16.44 +/- 4.00 0.328% * 0.0058% (0.02 0.02 0.02) = 0.000% HA PRO 104 - HG2 LYS+ 117 12.59 +/- 3.06 0.146% * 0.0123% (0.05 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 117 12.53 +/- 2.90 0.158% * 0.0091% (0.04 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 117 13.17 +/- 2.28 0.113% * 0.0122% (0.05 0.02 0.02) = 0.000% HA PRO 112 - HG2 LYS+ 117 11.07 +/- 2.77 0.309% * 0.0044% (0.02 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 17 20.81 +/- 3.36 0.014% * 0.0887% (0.38 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 117 11.06 +/- 3.01 0.370% * 0.0032% (0.01 0.02 0.02) = 0.000% HA VAL 65 - QD2 LEU 17 18.64 +/- 2.89 0.016% * 0.0729% (0.31 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 117 16.45 +/- 3.76 0.264% * 0.0043% (0.02 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 117 14.50 +/- 2.94 0.104% * 0.0101% (0.04 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 117 13.18 +/- 2.14 0.101% * 0.0091% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 LYS+ 117 14.10 +/- 2.81 0.188% * 0.0039% (0.02 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 117 13.90 +/- 2.83 0.169% * 0.0029% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HG2 LYS+ 117 19.59 +/- 3.52 0.040% * 0.0109% (0.05 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 117 19.48 +/- 3.45 0.035% * 0.0081% (0.03 0.02 0.02) = 0.000% HA ILE 29 - HG2 LYS+ 117 22.76 +/- 3.19 0.004% * 0.0080% (0.03 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 117 22.71 +/- 2.96 0.004% * 0.0059% (0.03 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 117 28.35 +/- 6.93 0.003% * 0.0039% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG2 LYS+ 117 28.36 +/- 6.71 0.002% * 0.0053% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 117 31.73 +/- 6.01 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 117 31.68 +/- 5.98 0.001% * 0.0039% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG2 LYS+ 117 29.89 +/- 4.47 0.001% * 0.0044% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 117 29.78 +/- 4.64 0.001% * 0.0032% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 21 chemical-shift based assignments, quality = 0.728, support = 4.17, residual support = 66.9: HA LEU 17 - QD2 LEU 17 3.28 +/- 0.64 78.707% * 50.3939% (0.76 3.96 70.94) = 83.046% kept HA ASN 89 - QD2 LEU 17 4.73 +/- 0.78 16.779% * 48.0653% (0.55 5.22 47.57) = 16.886% kept HA VAL 73 - QD2 LEU 17 8.01 +/- 2.14 4.039% * 0.7872% (0.25 0.19 0.33) = 0.067% HA THR 79 - QD2 LEU 17 12.83 +/- 3.69 0.138% * 0.2417% (0.73 0.02 0.02) = 0.001% HA LYS+ 78 - QD2 LEU 17 14.10 +/- 3.29 0.039% * 0.2887% (0.87 0.02 0.02) = 0.000% HB THR 46 - QD2 LEU 17 15.84 +/- 3.55 0.025% * 0.0514% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 117 22.40 +/- 4.92 0.076% * 0.0128% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG2 LYS+ 117 22.70 +/- 4.48 0.026% * 0.0173% (0.05 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 117 13.17 +/- 2.28 0.036% * 0.0110% (0.03 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 117 13.18 +/- 2.14 0.047% * 0.0082% (0.02 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 117 15.17 +/- 2.48 0.023% * 0.0153% (0.05 0.02 0.02) = 0.000% HA LEU 17 - HG3 LYS+ 117 15.17 +/- 2.41 0.026% * 0.0113% (0.03 0.02 0.02) = 0.000% HA THR 79 - HG3 LYS+ 117 19.67 +/- 4.48 0.017% * 0.0107% (0.03 0.02 0.02) = 0.000% HA LYS+ 55 - QD2 LEU 17 20.81 +/- 4.09 0.003% * 0.0514% (0.15 0.02 0.02) = 0.000% HA THR 79 - HG2 LYS+ 117 19.95 +/- 4.04 0.010% * 0.0145% (0.04 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 117 19.48 +/- 3.45 0.005% * 0.0037% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HG2 LYS+ 117 19.59 +/- 3.52 0.004% * 0.0049% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 117 27.70 +/- 3.52 0.000% * 0.0031% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 117 31.10 +/- 7.11 0.000% * 0.0031% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 117 27.64 +/- 3.58 0.000% * 0.0023% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 117 31.11 +/- 7.03 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 3426 (1.59, 0.82, 25.69 ppm): 30 chemical-shift based assignments, quality = 0.508, support = 3.89, residual support = 70.9: O T HG LEU 17 - QD2 LEU 17 2.10 +/- 0.02 71.710% * 29.6862% (0.31 10.0 10.00 4.09 70.94) = 52.301% kept O HB3 LEU 17 - QD2 LEU 17 2.61 +/- 0.45 27.798% * 69.8420% (0.73 10.0 1.00 3.67 70.94) = 47.699% kept HB ILE 19 - QD2 LEU 17 7.65 +/- 1.82 0.397% * 0.0328% (0.34 1.0 1.00 0.02 5.45) = 0.000% HB3 LYS+ 32 - QD2 LEU 17 10.75 +/- 2.53 0.017% * 0.0928% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD2 LEU 17 11.06 +/- 2.99 0.017% * 0.0803% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 17 10.87 +/- 2.57 0.018% * 0.0545% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 17 10.96 +/- 2.43 0.011% * 0.0506% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 13.45 +/- 3.39 0.004% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 17 17.70 +/- 4.67 0.001% * 0.0361% (0.38 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - HG2 LYS+ 117 15.30 +/- 2.73 0.001% * 0.0178% (0.02 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 17.69 +/- 4.48 0.001% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG2 LYS+ 117 12.78 +/- 3.05 0.004% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 17 - HG3 LYS+ 117 15.34 +/- 2.55 0.001% * 0.0132% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG2 LYS+ 117 13.07 +/- 3.10 0.003% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG2 LYS+ 117 14.34 +/- 3.07 0.002% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG3 LYS+ 117 13.03 +/- 2.92 0.003% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 LYS+ 117 13.32 +/- 3.01 0.002% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG3 LYS+ 117 14.39 +/- 2.92 0.002% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 117 21.13 +/- 4.75 0.004% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG2 LYS+ 117 21.43 +/- 4.49 0.002% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG2 LYS+ 117 22.65 +/- 3.47 0.000% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG3 LYS+ 117 22.71 +/- 3.64 0.000% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 117 23.35 +/- 3.54 0.000% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 117 19.48 +/- 2.16 0.000% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG3 LYS+ 117 23.46 +/- 3.57 0.000% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 LYS+ 117 19.44 +/- 2.32 0.000% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 117 28.82 +/- 6.93 0.000% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG3 LYS+ 117 28.75 +/- 7.17 0.000% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 117 29.07 +/- 6.99 0.000% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG3 LYS+ 117 29.02 +/- 7.28 0.000% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3427 (1.68, 0.82, 25.69 ppm): 12 chemical-shift based assignments, quality = 0.881, support = 0.0815, residual support = 0.196: HB VAL 99 - QD2 LEU 17 9.97 +/- 4.12 20.119% * 70.6717% (0.99 0.10 0.23) = 78.823% kept HB3 MET 126 - QD2 LEU 17 10.39 +/- 6.89 35.553% * 8.2328% (0.57 0.02 0.02) = 16.226% kept HG3 ARG+ 84 - QD2 LEU 17 9.30 +/- 3.64 33.482% * 2.5467% (0.18 0.02 0.17) = 4.727% kept HD3 LYS+ 55 - QD2 LEU 17 20.11 +/- 3.48 0.127% * 14.4129% (0.99 0.02 0.02) = 0.102% HB3 MET 126 - HG2 LYS+ 117 17.09 +/- 3.39 1.251% * 0.4939% (0.03 0.02 0.02) = 0.034% HG3 ARG+ 84 - HG3 LYS+ 117 13.74 +/- 3.04 5.151% * 0.1132% (0.01 0.02 0.02) = 0.032% HG3 ARG+ 84 - HG2 LYS+ 117 13.97 +/- 2.91 3.152% * 0.1528% (0.01 0.02 0.02) = 0.027% HB3 MET 126 - HG3 LYS+ 117 17.36 +/- 3.65 0.907% * 0.3659% (0.03 0.02 0.02) = 0.018% HB VAL 99 - HG2 LYS+ 117 21.22 +/- 2.68 0.109% * 0.8646% (0.06 0.02 0.02) = 0.005% HB VAL 99 - HG3 LYS+ 117 20.98 +/- 2.56 0.114% * 0.6405% (0.04 0.02 0.02) = 0.004% HD3 LYS+ 55 - HG2 LYS+ 117 30.51 +/- 7.01 0.017% * 0.8646% (0.06 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG3 LYS+ 117 30.52 +/- 6.90 0.017% * 0.6405% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 1.02 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3428 (1.37, 0.82, 25.69 ppm): 33 chemical-shift based assignments, quality = 0.196, support = 5.36, residual support = 68.1: O HB2 LEU 17 - QD2 LEU 17 2.59 +/- 0.42 82.586% * 61.6369% (0.18 10.0 5.51 70.94) = 95.687% kept HG LEU 74 - QD2 LEU 17 7.20 +/- 2.65 5.811% * 24.0624% (0.51 1.0 2.66 9.80) = 2.629% kept QB ALA 91 - QD2 LEU 17 5.45 +/- 1.84 7.330% * 12.1044% (0.87 1.0 0.79 0.13) = 1.668% kept HG13 ILE 19 - QD2 LEU 17 7.57 +/- 1.97 2.242% * 0.2277% (0.65 1.0 0.02 5.45) = 0.010% HB3 LYS+ 20 - QD2 LEU 17 8.31 +/- 1.78 0.400% * 0.3450% (0.98 1.0 0.02 0.02) = 0.003% HB2 LYS+ 20 - QD2 LEU 17 8.29 +/- 1.88 0.407% * 0.2690% (0.76 1.0 0.02 0.02) = 0.002% HG3 LYS+ 20 - QD2 LEU 17 8.70 +/- 2.14 0.330% * 0.1321% (0.38 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD2 LEU 17 8.75 +/- 2.49 0.381% * 0.0878% (0.25 1.0 0.02 0.02) = 0.001% QG2 THR 39 - QD2 LEU 17 14.74 +/- 3.02 0.048% * 0.2940% (0.84 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 117 13.96 +/- 3.25 0.243% * 0.0183% (0.05 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD2 LEU 17 13.47 +/- 3.36 0.012% * 0.3397% (0.97 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD2 LEU 17 12.75 +/- 2.42 0.016% * 0.2418% (0.69 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 117 13.93 +/- 3.07 0.145% * 0.0136% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG3 LYS+ 117 20.99 +/- 4.83 0.015% * 0.0151% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG2 LYS+ 117 21.27 +/- 4.57 0.008% * 0.0204% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG2 LYS+ 117 18.76 +/- 2.56 0.001% * 0.0207% (0.06 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG2 LYS+ 117 20.80 +/- 5.01 0.001% * 0.0145% (0.04 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HG2 LYS+ 117 14.68 +/- 3.02 0.005% * 0.0037% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 117 18.74 +/- 2.56 0.001% * 0.0161% (0.05 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HG3 LYS+ 117 14.71 +/- 2.94 0.006% * 0.0027% (0.01 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG3 LYS+ 117 18.67 +/- 2.31 0.001% * 0.0153% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG3 LYS+ 117 18.66 +/- 2.32 0.001% * 0.0120% (0.03 1.0 0.02 0.02) = 0.000% HG LEU 74 - HG2 LYS+ 117 18.25 +/- 2.92 0.001% * 0.0108% (0.03 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 117 25.01 +/- 4.47 0.001% * 0.0176% (0.05 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 117 25.00 +/- 4.59 0.001% * 0.0131% (0.04 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 117 19.60 +/- 2.57 0.001% * 0.0137% (0.04 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 117 20.74 +/- 4.64 0.001% * 0.0107% (0.03 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 117 18.90 +/- 2.58 0.001% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% HG LEU 74 - HG3 LYS+ 117 18.11 +/- 3.12 0.001% * 0.0080% (0.02 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 117 19.57 +/- 2.61 0.001% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG3 LYS+ 117 18.78 +/- 2.40 0.001% * 0.0059% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG2 LYS+ 117 18.68 +/- 2.35 0.001% * 0.0053% (0.01 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 117 18.54 +/- 2.31 0.001% * 0.0039% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 10 chemical-shift based assignments, quality = 0.244, support = 6.22, residual support = 60.6: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 87.735% * 97.4818% (0.24 6.22 60.59) = 99.967% kept HA ASN 89 - HG3 LYS+ 20 9.36 +/- 1.94 2.778% * 0.3171% (0.25 0.02 1.86) = 0.010% HA LYS+ 81 - QB ALA 103 10.95 +/- 3.27 2.827% * 0.2121% (0.17 0.02 0.02) = 0.007% HA SER 27 - QB ALA 103 15.11 +/- 4.64 3.833% * 0.1486% (0.12 0.02 0.02) = 0.007% HD2 PRO 52 - QB ALA 103 19.28 +/- 4.83 1.090% * 0.2993% (0.23 0.02 0.02) = 0.004% HA SER 27 - HG3 LYS+ 20 11.23 +/- 2.56 1.177% * 0.1503% (0.12 0.02 0.02) = 0.002% HA ILE 48 - HG3 LYS+ 20 12.52 +/- 2.31 0.344% * 0.4393% (0.34 0.02 0.02) = 0.002% HA ILE 48 - QB ALA 103 16.88 +/- 3.30 0.140% * 0.4343% (0.34 0.02 0.02) = 0.001% HD2 PRO 52 - HG3 LYS+ 20 16.61 +/- 2.75 0.038% * 0.3027% (0.24 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 LYS+ 20 16.75 +/- 2.86 0.038% * 0.2145% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3431 (3.70, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 6.22, residual support = 60.6: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 90.160% * 96.2196% (0.25 6.22 60.59) = 99.971% kept HA LYS+ 81 - QB ALA 103 10.95 +/- 3.27 2.822% * 0.2093% (0.17 0.02 0.02) = 0.007% HA SER 27 - QB ALA 103 15.11 +/- 4.64 3.909% * 0.1467% (0.12 0.02 0.02) = 0.007% HD2 PRO 52 - QB ALA 103 19.28 +/- 4.83 1.707% * 0.2954% (0.24 0.02 0.02) = 0.006% HA ILE 48 - HG2 LYS+ 32 13.01 +/- 2.89 0.397% * 0.8330% (0.66 0.02 0.02) = 0.004% HA ASN 89 - HG2 LYS+ 32 12.24 +/- 2.33 0.531% * 0.6013% (0.48 0.02 0.02) = 0.004% HA ILE 48 - QB ALA 103 16.88 +/- 3.30 0.207% * 0.4287% (0.34 0.02 0.02) = 0.001% HD2 PRO 52 - HG2 LYS+ 32 17.50 +/- 4.23 0.137% * 0.5741% (0.46 0.02 0.02) = 0.001% HA SER 27 - HG2 LYS+ 32 14.17 +/- 1.99 0.103% * 0.2851% (0.23 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 LYS+ 32 19.23 +/- 3.12 0.027% * 0.4068% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3432 (4.99, 1.77, 25.40 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 2.11, residual support = 6.57: HA ILE 68 - HG2 PRO 31 8.86 +/- 5.20 70.425% * 99.5786% (0.44 2.11 6.59) = 99.823% kept HA PHE 34 - HG2 PRO 31 11.92 +/- 1.16 29.575% * 0.4214% (0.19 0.02 0.02) = 0.177% Distance limit 5.50 A violated in 10 structures by 4.05 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 2.23, residual support = 6.57: HA ILE 68 - HG3 PRO 31 9.16 +/- 4.75 69.554% * 99.6028% (0.51 2.24 6.59) = 99.826% kept HA PHE 34 - HG3 PRO 31 11.88 +/- 0.74 30.446% * 0.3972% (0.23 0.02 0.02) = 0.174% Distance limit 5.50 A violated in 10 structures by 4.05 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 13 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 25.4: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 99.587% * 99.2310% (0.33 10.0 10.00 3.20 25.44) = 100.000% kept HB VAL 94 - HG3 PRO 31 10.21 +/- 4.11 0.340% * 0.0198% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HG3 PRO 31 9.29 +/- 2.08 0.040% * 0.0802% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 113 - HG3 PRO 31 14.45 +/- 4.62 0.019% * 0.0765% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 PRO 31 11.54 +/- 3.41 0.006% * 0.0567% (0.19 1.0 1.00 0.02 1.67) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 15.89 +/- 4.16 0.006% * 0.0278% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 20.64 +/- 4.91 0.000% * 0.0727% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 PRO 31 16.79 +/- 2.70 0.000% * 0.0999% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 19.62 +/- 4.46 0.001% * 0.0175% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 17.83 +/- 2.70 0.000% * 0.0924% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 PRO 31 18.68 +/- 3.36 0.000% * 0.0802% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HG3 PRO 31 19.84 +/- 2.72 0.000% * 0.0765% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 PRO 31 20.29 +/- 2.75 0.000% * 0.0688% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3436 (3.43, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3437 (4.98, 0.45, 25.58 ppm): 1 chemical-shift based assignment, quality = 0.307, support = 0.0812, residual support = 0.756: HA ILE 68 - QD2 LEU 74 8.97 +/- 3.40 100.000% *100.0000% (0.31 0.08 0.76) = 100.000% kept Distance limit 5.50 A violated in 12 structures by 3.59 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3438 (4.19, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.413, support = 4.02, residual support = 21.1: HA VAL 73 - QD2 LEU 74 5.08 +/- 1.05 55.451% * 41.3222% (0.20 5.38 29.18) = 67.611% kept HA ASN 89 - QD2 LEU 74 6.77 +/- 2.06 22.360% * 41.9559% (0.86 1.30 4.82) = 27.681% kept HA ASP- 82 - QD2 LEU 74 8.78 +/- 2.46 10.950% * 14.3677% (0.81 0.47 0.02) = 4.642% kept HA LYS+ 44 - QD2 LEU 74 11.57 +/- 3.97 7.460% * 0.1802% (0.24 0.02 0.02) = 0.040% HA MET 126 - QD2 LEU 74 15.04 +/- 5.32 0.388% * 0.6067% (0.81 0.02 0.02) = 0.007% HA ALA 42 - QD2 LEU 74 13.07 +/- 3.58 1.495% * 0.1339% (0.18 0.02 0.02) = 0.006% HA LYS+ 110 - QD2 LEU 74 12.59 +/- 2.91 1.249% * 0.1506% (0.20 0.02 0.02) = 0.006% HA GLU- 109 - QD2 LEU 74 14.82 +/- 3.08 0.411% * 0.4376% (0.58 0.02 0.02) = 0.005% HA GLU- 64 - QD2 LEU 74 16.12 +/- 3.91 0.108% * 0.6765% (0.90 0.02 0.02) = 0.002% HB3 SER 49 - QD2 LEU 74 14.93 +/- 2.84 0.129% * 0.1687% (0.22 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.559, support = 4.23, residual support = 110.9: HA LEU 74 - QD2 LEU 74 3.16 +/- 0.68 80.954% * 65.9048% (0.55 4.36 115.60) = 95.737% kept HA ASN 89 - QD2 LEU 74 6.77 +/- 2.06 7.432% * 31.3887% (0.87 1.30 4.82) = 4.186% kept HA LYS+ 44 - QD2 LEU 74 11.57 +/- 3.97 4.295% * 0.4702% (0.85 0.02 0.02) = 0.036% HB3 SER 77 - QD2 LEU 74 7.56 +/- 2.07 2.862% * 0.4098% (0.74 0.02 0.02) = 0.021% HA ALA 93 - QD2 LEU 74 8.31 +/- 2.31 3.053% * 0.2235% (0.40 0.02 0.02) = 0.012% HB THR 96 - QD2 LEU 74 9.12 +/- 2.44 1.091% * 0.2623% (0.47 0.02 0.02) = 0.005% HA1 GLY 114 - QD2 LEU 74 11.78 +/- 3.37 0.193% * 0.4716% (0.85 0.02 0.02) = 0.002% HB3 CYS 121 - QD2 LEU 74 14.87 +/- 3.67 0.044% * 0.3620% (0.65 0.02 0.02) = 0.000% HA VAL 122 - QD2 LEU 74 16.12 +/- 3.26 0.015% * 0.4164% (0.75 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 74 13.37 +/- 2.73 0.062% * 0.0906% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): 4 chemical-shift based assignments, quality = 0.186, support = 0.386, residual support = 0.562: HB VAL 80 - QD2 LEU 74 8.09 +/- 2.28 56.317% * 74.2180% (0.16 0.42 0.62) = 90.768% kept HB2 PRO 86 - QD2 LEU 74 10.06 +/- 2.66 30.687% * 11.3448% (0.51 0.02 0.02) = 7.560% kept HG3 GLU- 64 - QD2 LEU 74 15.52 +/- 4.19 10.281% * 4.9966% (0.22 0.02 0.02) = 1.116% kept HA1 GLY 58 - QD2 LEU 74 14.81 +/- 2.98 2.715% * 9.4406% (0.42 0.02 0.02) = 0.557% kept Distance limit 5.50 A violated in 13 structures by 1.63 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3441 (7.97, 3.44, 66.51 ppm): 2 chemical-shift based assignments, quality = 0.527, support = 0.02, residual support = 0.02: HN LEU 43 - HA VAL 62 12.32 +/- 2.28 92.806% * 42.0134% (0.51 0.02 0.02) = 90.335% kept HN LYS+ 72 - HA VAL 62 20.42 +/- 3.06 7.194% * 57.9866% (0.70 0.02 0.02) = 9.665% kept Distance limit 5.50 A violated in 20 structures by 6.64 A, eliminated. Peak unassigned. Peak 3442 (7.88, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 0.02, residual support = 1.21: HN LYS+ 44 - HA VAL 62 10.53 +/- 2.17 93.932% * 29.5703% (0.91 0.02 1.27) = 95.350% kept HN LEU 90 - HA VAL 62 23.25 +/- 2.54 1.498% * 31.2596% (0.97 0.02 0.02) = 1.608% kept HN THR 38 - HA VAL 62 20.03 +/- 2.87 2.517% * 17.6977% (0.55 0.02 0.02) = 1.529% kept HD22 ASN 89 - HA VAL 62 23.45 +/- 4.32 2.052% * 21.4724% (0.66 0.02 0.02) = 1.513% kept Distance limit 5.50 A violated in 19 structures by 4.90 A, eliminated. Peak unassigned. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 1.73, residual support = 5.35: T QD TYR 83 - HA VAL 80 3.59 +/- 1.13 99.945% * 99.9588% (0.55 10.00 1.73 5.35) = 100.000% kept QE PHE 21 - HA VAL 80 14.45 +/- 3.01 0.055% * 0.0412% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3444 (7.66, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.638, support = 0.75, residual support = 5.35: HN TYR 83 - HA VAL 80 3.73 +/- 0.76 99.385% * 99.3380% (0.64 0.75 5.35) = 99.996% kept HD21 ASN 89 - HA VAL 80 12.53 +/- 3.48 0.615% * 0.6620% (0.16 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.44, residual support = 18.6: O HN VAL 80 - HA VAL 80 2.80 +/- 0.05 99.857% * 99.7614% (0.61 10.0 3.44 18.61) = 100.000% kept HN VAL 73 - HA VAL 80 10.13 +/- 2.03 0.134% * 0.1052% (0.64 1.0 0.02 0.02) = 0.000% HN LYS+ 20 - HA VAL 80 14.85 +/- 1.92 0.007% * 0.0360% (0.22 1.0 0.02 0.02) = 0.000% HN THR 39 - HA VAL 80 20.64 +/- 4.54 0.002% * 0.0974% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3446 (6.88, 3.08, 67.44 ppm): 3 chemical-shift based assignments, quality = 0.454, support = 0.652, residual support = 0.156: QD PHE 21 - HA VAL 47 7.87 +/- 2.04 81.024% * 95.6562% (0.45 0.65 0.16) = 99.726% kept HZ PHE 21 - HA VAL 47 10.42 +/- 2.77 18.901% * 1.1122% (0.17 0.02 0.16) = 0.270% HD21 ASN 119 - HA VAL 47 29.81 +/- 4.25 0.075% * 3.2316% (0.50 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 14 structures by 2.48 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.0998, support = 0.216, residual support = 0.214: HN GLU- 50 - HA VAL 47 5.10 +/- 1.21 98.807% * 37.3981% (0.10 0.22 0.22) = 99.463% kept HN GLY 71 - HA VAL 47 17.69 +/- 3.34 0.947% * 16.7948% (0.49 0.02 0.02) = 0.428% HN ALA 103 - HA VAL 47 18.71 +/- 4.37 0.188% * 17.0581% (0.50 0.02 0.02) = 0.086% HN LYS+ 108 - HA VAL 47 25.43 +/- 6.07 0.028% * 16.7948% (0.49 0.02 0.02) = 0.012% HN GLU- 109 - HA VAL 47 25.12 +/- 5.52 0.030% * 11.9541% (0.35 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 4 structures by 0.37 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): 6 chemical-shift based assignments, quality = 0.548, support = 0.02, residual support = 0.02: HA ASP- 115 - HG3 LYS+ 108 16.34 +/- 3.68 16.061% * 27.7729% (0.77 0.02 0.02) = 27.280% kept HA LYS+ 113 - HG3 LYS+ 108 14.51 +/- 2.14 22.940% * 17.8075% (0.50 0.02 0.02) = 24.983% kept HA PRO 116 - HG3 LYS+ 108 15.57 +/- 3.48 13.905% * 24.5232% (0.68 0.02 0.02) = 20.855% kept HA MET 118 - HG3 LYS+ 108 14.85 +/- 5.19 30.707% * 10.0148% (0.28 0.02 0.02) = 18.807% kept HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 15.445% * 7.8116% (0.22 0.02 0.02) = 7.378% kept HA VAL 40 - HG3 LYS+ 108 27.55 +/- 4.58 0.942% * 12.0701% (0.34 0.02 0.02) = 0.696% kept Distance limit 5.50 A violated in 19 structures by 5.25 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 10 chemical-shift based assignments, quality = 0.522, support = 0.635, residual support = 0.452: HN LEU 67 - HG2 LYS+ 32 11.56 +/- 3.67 22.622% * 58.2874% (0.70 0.71 0.70) = 58.253% kept HN GLU- 45 - HG2 LYS+ 32 10.94 +/- 3.83 32.752% * 16.1642% (0.20 0.68 0.18) = 23.388% kept HN VAL 94 - HG2 LYS+ 32 11.53 +/- 3.83 23.650% * 16.6084% (0.38 0.37 0.02) = 17.353% kept HN SER 49 - HG2 LYS+ 32 13.35 +/- 3.43 5.476% * 1.6744% (0.71 0.02 0.02) = 0.405% HN VAL 105 - HG2 LYS+ 32 15.54 +/- 3.20 4.738% * 0.8315% (0.35 0.02 0.02) = 0.174% HN ASP- 115 - HG2 LYS+ 32 18.72 +/- 4.95 5.794% * 0.6411% (0.27 0.02 0.02) = 0.164% HN THR 106 - HG2 LYS+ 32 17.66 +/- 3.67 2.615% * 0.7658% (0.33 0.02 0.02) = 0.088% HN LYS+ 81 - HG2 LYS+ 32 19.53 +/- 3.11 1.049% * 1.6485% (0.70 0.02 0.02) = 0.076% HN GLY 58 - HG2 LYS+ 32 16.80 +/- 3.52 0.983% * 1.7044% (0.72 0.02 0.02) = 0.074% HN MET 118 - HG2 LYS+ 32 21.61 +/- 3.30 0.320% * 1.6744% (0.71 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 11 structures by 1.93 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3454 (7.34, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.652, support = 3.86, residual support = 37.1: QE PHE 34 - HG2 LYS+ 32 4.67 +/- 0.79 51.950% * 33.7010% (0.72 3.66 37.26) = 59.155% kept QD PHE 34 - HG2 LYS+ 32 5.23 +/- 0.92 31.635% * 24.4915% (0.47 4.08 37.26) = 26.179% kept HZ PHE 34 - HG2 LYS+ 32 6.23 +/- 1.03 10.647% * 39.9437% (0.72 4.34 37.26) = 14.370% kept HN VAL 47 - HG2 LYS+ 32 11.08 +/- 4.21 5.534% * 1.5822% (0.41 0.30 0.02) = 0.296% HZ2 TRP 51 - HG2 LYS+ 32 15.91 +/- 4.37 0.132% * 0.1839% (0.72 0.02 0.02) = 0.001% HN ARG+ 84 - HG2 LYS+ 32 16.39 +/- 3.34 0.101% * 0.0976% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.44, support = 4.44, residual support = 42.4: O HA LYS+ 32 - HG2 LYS+ 32 3.12 +/- 0.45 94.282% * 96.4088% (0.44 10.0 4.44 42.43) = 99.858% kept HB THR 46 - HG2 LYS+ 32 10.97 +/- 4.88 4.895% * 2.6267% (0.18 1.0 1.33 0.49) = 0.141% HA VAL 73 - HG2 LYS+ 32 11.34 +/- 3.26 0.271% * 0.0835% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG2 LYS+ 32 12.24 +/- 2.33 0.173% * 0.0997% (0.46 1.0 0.02 0.02) = 0.000% HA ALA 103 - HG2 LYS+ 32 14.97 +/- 3.70 0.084% * 0.1028% (0.47 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG2 LYS+ 32 13.20 +/- 2.76 0.061% * 0.0653% (0.30 1.0 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 32 12.68 +/- 3.14 0.055% * 0.0713% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG2 LYS+ 32 11.71 +/- 3.07 0.130% * 0.0245% (0.11 1.0 0.02 0.35) = 0.000% HA ASN 76 - HG2 LYS+ 32 16.75 +/- 3.67 0.013% * 0.1426% (0.65 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 32 16.29 +/- 4.48 0.020% * 0.0396% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 86 - HG2 LYS+ 32 17.38 +/- 3.30 0.007% * 0.0836% (0.38 1.0 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 18.38 +/- 3.17 0.005% * 0.0964% (0.44 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 19.16 +/- 3.93 0.004% * 0.0396% (0.18 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 22.05 +/- 3.52 0.001% * 0.1154% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.98, residual support = 6.65: HA1 GLY 30 - HG3 LYS+ 32 6.33 +/- 0.95 43.467% * 48.9875% (0.71 0.93 3.28) = 55.489% kept HD3 PRO 31 - HG3 LYS+ 32 6.29 +/- 0.74 42.528% * 39.4133% (0.16 3.35 11.06) = 43.680% kept HA ILE 48 - HG3 LYS+ 32 12.46 +/- 3.18 2.507% * 9.9780% (0.26 0.52 0.02) = 0.652% kept HB3 SER 69 - HG3 LYS+ 32 11.70 +/- 2.84 5.145% * 0.9467% (0.64 0.02 0.02) = 0.127% HA ASN 89 - HG3 LYS+ 32 12.40 +/- 2.42 2.648% * 0.4656% (0.32 0.02 0.02) = 0.032% HA1 GLY 71 - HG3 LYS+ 32 13.09 +/- 3.73 3.704% * 0.2089% (0.14 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.481, support = 2.01, residual support = 6.61: HA1 GLY 30 - HG2 LYS+ 32 6.08 +/- 1.28 44.995% * 53.1852% (0.72 0.92 3.28) = 56.812% kept HD3 PRO 31 - HG2 LYS+ 32 6.13 +/- 1.09 40.553% * 44.6206% (0.16 3.47 11.06) = 42.958% kept HB3 SER 69 - HG2 LYS+ 32 11.72 +/- 3.08 6.418% * 1.0363% (0.65 0.02 0.02) = 0.158% HA ASN 89 - HG2 LYS+ 32 12.24 +/- 2.33 3.675% * 0.5096% (0.32 0.02 0.02) = 0.044% HA1 GLY 71 - HG2 LYS+ 32 12.93 +/- 4.25 3.418% * 0.2287% (0.14 0.02 0.02) = 0.019% HA ILE 48 - HG2 LYS+ 32 13.01 +/- 2.89 0.941% * 0.4196% (0.26 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 1 structures by 0.32 A, kept. Peak 3458 (3.18, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3459 (8.98, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.0655, support = 4.9, residual support = 31.3: HN LYS+ 20 - HG2 LYS+ 20 3.98 +/- 0.96 97.640% * 99.5652% (0.07 4.90 31.31) = 99.994% kept HN SER 85 - HG2 LYS+ 20 11.69 +/- 2.82 2.238% * 0.2507% (0.04 0.02 0.02) = 0.006% HN THR 39 - HG2 LYS+ 20 16.39 +/- 2.51 0.058% * 0.0979% (0.02 0.02 0.02) = 0.000% HN VAL 80 - HG2 LYS+ 20 16.29 +/- 2.39 0.064% * 0.0863% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: HN ALA 93 - HG2 LYS+ 32 12.00 +/- 3.65 28.991% * 10.0715% (0.18 0.02 0.02) = 44.765% kept HN LYS+ 63 - HG2 LYS+ 32 17.26 +/- 3.78 3.920% * 50.8924% (0.89 0.02 0.02) = 30.586% kept HN ALA 93 - QB ALA 103 8.86 +/- 1.68 63.177% * 1.6756% (0.03 0.02 0.02) = 16.230% kept HN LYS+ 55 - HG2 LYS+ 32 18.94 +/- 3.98 1.740% * 24.7720% (0.43 0.02 0.02) = 6.608% kept HN LYS+ 55 - QB ALA 103 19.95 +/- 4.79 1.515% * 4.1214% (0.07 0.02 0.02) = 0.957% kept HN LYS+ 63 - QB ALA 103 19.83 +/- 3.59 0.657% * 8.4671% (0.15 0.02 0.02) = 0.853% kept Distance limit 5.50 A violated in 16 structures by 2.35 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 10 chemical-shift based assignments, quality = 0.0411, support = 5.98, residual support = 58.1: HA ASN 89 - QB ALA 103 3.95 +/- 0.88 74.307% * 63.1635% (0.04 6.22 60.59) = 95.874% kept HA LYS+ 113 - QB ALA 103 8.01 +/- 3.60 8.787% * 19.5044% (0.13 0.55 0.02) = 3.501% kept HA LYS+ 113 - HG2 LYS+ 32 16.15 +/- 5.11 4.943% * 4.2395% (0.79 0.02 0.02) = 0.428% HA PRO 116 - QB ALA 103 8.20 +/- 3.29 10.084% * 0.7847% (0.15 0.02 0.02) = 0.162% HA ASP- 115 - QB ALA 103 9.62 +/- 3.41 0.916% * 0.7709% (0.14 0.02 0.02) = 0.014% HA VAL 40 - HG2 LYS+ 32 10.64 +/- 2.56 0.550% * 0.8279% (0.16 0.02 0.02) = 0.009% HA ASN 89 - HG2 LYS+ 32 12.24 +/- 2.33 0.311% * 1.2209% (0.23 0.02 0.02) = 0.008% HA ASP- 115 - HG2 LYS+ 32 20.05 +/- 4.61 0.024% * 4.6336% (0.87 0.02 0.02) = 0.002% HA PRO 116 - HG2 LYS+ 32 19.49 +/- 3.99 0.021% * 4.7167% (0.88 0.02 0.02) = 0.002% HA VAL 40 - QB ALA 103 16.58 +/- 2.64 0.058% * 0.1377% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3463 (4.51, 1.40, 25.25 ppm): 16 chemical-shift based assignments, quality = 0.0564, support = 1.62, residual support = 20.9: O HA LYS+ 55 - HG3 LYS+ 55 3.31 +/- 0.57 99.059% * 95.0919% (0.06 10.0 1.62 20.88) = 99.998% kept HB THR 46 - HG3 LYS+ 55 13.21 +/- 3.65 0.732% * 0.1173% (0.06 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 0.080% * 0.5811% (0.28 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 108 15.69 +/- 5.43 0.086% * 0.3749% (0.18 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 108 28.05 +/- 9.38 0.010% * 0.8665% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 108 23.83 +/- 6.73 0.009% * 0.6861% (0.33 1.0 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 108 26.38 +/- 5.73 0.002% * 0.8665% (0.42 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 108 20.63 +/- 3.73 0.005% * 0.3427% (0.16 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 108 23.37 +/- 5.52 0.003% * 0.4862% (0.23 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 108 22.00 +/- 5.13 0.004% * 0.2224% (0.11 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 LYS+ 55 23.10 +/- 4.02 0.003% * 0.0786% (0.04 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 55 27.87 +/- 6.68 0.002% * 0.0507% (0.02 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 55 23.53 +/- 2.62 0.001% * 0.0464% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 55 28.50 +/- 5.35 0.001% * 0.0929% (0.04 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 55 26.73 +/- 4.46 0.001% * 0.0658% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 55 25.47 +/- 4.00 0.001% * 0.0301% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3464 (4.10, 1.40, 25.25 ppm): 16 chemical-shift based assignments, quality = 0.126, support = 0.373, residual support = 1.23: HA ARG+ 53 - HG3 LYS+ 55 6.53 +/- 2.00 54.810% * 8.7527% (0.02 1.00 0.57 2.04) = 55.902% kept HB THR 106 - HG3 LYS+ 108 8.83 +/- 1.47 15.572% * 20.6118% (0.23 1.00 0.14 0.24) = 37.401% kept HA VAL 105 - HG3 LYS+ 108 10.27 +/- 2.06 6.805% * 5.7018% (0.45 1.00 0.02 0.02) = 4.521% kept HA ASN 89 - HG3 LYS+ 108 16.00 +/- 2.75 1.269% * 5.9988% (0.48 1.00 0.02 0.02) = 0.887% kept HA THR 46 - HG3 LYS+ 55 11.95 +/- 3.27 10.735% * 0.5923% (0.05 1.00 0.02 0.02) = 0.741% kept HA LYS+ 63 - HG3 LYS+ 55 12.69 +/- 3.02 7.012% * 0.2268% (0.02 1.00 0.02 0.02) = 0.185% HA LYS+ 44 - HG3 LYS+ 55 13.40 +/- 2.57 2.322% * 0.5503% (0.04 1.00 0.02 0.02) = 0.149% T HA LYS+ 44 - HG3 LYS+ 108 26.21 +/- 4.65 0.017% * 40.6660% (0.32 10.00 0.02 0.02) = 0.079% HA VAL 105 - HG3 LYS+ 55 24.00 +/- 6.63 0.481% * 0.7716% (0.06 1.00 0.02 0.02) = 0.043% HB THR 106 - HG3 LYS+ 55 25.89 +/- 7.98 0.743% * 0.3970% (0.03 1.00 0.02 0.02) = 0.034% HA ALA 70 - HG3 LYS+ 108 25.71 +/- 4.59 0.037% * 5.8170% (0.46 1.00 0.02 0.02) = 0.025% HA ARG+ 53 - HG3 LYS+ 108 27.98 +/- 8.95 0.040% * 2.2622% (0.18 1.00 0.02 0.02) = 0.011% HA ASN 89 - HG3 LYS+ 55 23.10 +/- 4.02 0.093% * 0.8118% (0.06 1.00 0.02 0.02) = 0.009% HA THR 46 - HG3 LYS+ 108 27.19 +/- 5.95 0.015% * 4.3769% (0.35 1.00 0.02 0.02) = 0.008% HA ALA 70 - HG3 LYS+ 55 24.25 +/- 2.87 0.039% * 0.7872% (0.06 1.00 0.02 0.02) = 0.004% HA LYS+ 63 - HG3 LYS+ 108 30.30 +/- 5.82 0.010% * 1.6759% (0.13 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 7 structures by 0.68 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.113, support = 3.68, residual support = 18.5: HG3 GLU- 18 - HG LEU 74 7.62 +/- 2.97 35.754% * 33.3177% (0.08 4.22 24.37) = 48.277% kept HG3 GLU- 75 - HG LEU 74 7.26 +/- 1.03 22.087% * 41.9772% (0.11 4.10 17.69) = 37.574% kept HG3 GLU- 18 - HG LEU 90 8.45 +/- 2.24 19.849% * 16.2959% (0.23 0.75 0.30) = 13.109% kept HB VAL 80 - HG LEU 74 10.28 +/- 2.43 6.491% * 3.1864% (0.05 0.75 0.62) = 0.838% kept HG3 GLU- 107 - HG LEU 90 15.52 +/- 4.51 3.730% * 0.4129% (0.22 0.02 0.02) = 0.062% HG3 MET 126 - HG LEU 90 14.10 +/- 7.26 4.385% * 0.2768% (0.15 0.02 0.02) = 0.049% HG3 MET 118 - HG LEU 90 13.82 +/- 3.28 1.430% * 0.5100% (0.27 0.02 0.02) = 0.030% HG3 GLU- 75 - HG LEU 90 13.79 +/- 2.84 1.026% * 0.5636% (0.30 0.02 0.02) = 0.023% HB VAL 80 - HG LEU 90 14.03 +/- 3.63 2.177% * 0.2338% (0.13 0.02 0.02) = 0.021% HG3 MET 126 - HG LEU 74 15.91 +/- 7.42 1.763% * 0.1006% (0.05 0.02 0.02) = 0.007% HG3 GLU- 109 - HG LEU 90 16.67 +/- 3.86 0.230% * 0.3219% (0.17 0.02 0.02) = 0.003% HB2 GLU- 50 - HG LEU 74 17.68 +/- 3.59 0.434% * 0.1420% (0.08 0.02 0.02) = 0.002% HG3 MET 118 - HG LEU 74 17.45 +/- 2.66 0.110% * 0.1854% (0.10 0.02 0.02) = 0.001% HG3 GLU- 107 - HG LEU 74 18.09 +/- 2.92 0.087% * 0.1501% (0.08 0.02 0.02) = 0.001% HB2 GLU- 50 - HG LEU 90 23.40 +/- 5.31 0.032% * 0.3906% (0.21 0.02 0.02) = 0.001% HG2 GLU- 56 - HG LEU 90 25.95 +/- 5.35 0.026% * 0.4553% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 74 17.84 +/- 3.92 0.140% * 0.0789% (0.04 0.02 0.02) = 0.000% HG3 GLU- 109 - HG LEU 74 18.28 +/- 3.90 0.090% * 0.1170% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 90 23.45 +/- 4.48 0.041% * 0.2169% (0.12 0.02 0.02) = 0.000% HG2 GLU- 56 - HG LEU 74 20.98 +/- 4.46 0.053% * 0.1655% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 74 23.10 +/- 3.30 0.025% * 0.1995% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 90 28.27 +/- 4.67 0.007% * 0.5488% (0.29 0.02 0.02) = 0.000% HG3 GLU- 54 - HG LEU 90 28.53 +/- 5.63 0.013% * 0.1125% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - HG LEU 74 23.92 +/- 3.95 0.021% * 0.0409% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.233, support = 0.915, residual support = 0.752: HB VAL 80 - HG3 ARG+ 84 5.76 +/- 1.79 78.655% * 22.5830% (0.18 0.97 0.88) = 85.450% kept HG3 GLU- 75 - HG3 ARG+ 84 10.93 +/- 2.68 5.106% * 51.7953% (0.59 0.67 0.02) = 12.724% kept HG3 GLU- 18 - HG3 ARG+ 84 12.32 +/- 2.51 1.936% * 14.5704% (0.57 0.19 0.02) = 1.357% kept HB2 LYS+ 113 - HG3 ARG+ 84 12.17 +/- 3.88 8.896% * 0.3322% (0.13 0.02 3.03) = 0.142% HG3 MET 126 - HG3 ARG+ 84 18.29 +/- 6.91 2.710% * 1.0859% (0.41 0.02 0.02) = 0.142% HG3 GLU- 107 - HG3 ARG+ 84 18.22 +/- 4.13 1.267% * 1.4560% (0.55 0.02 0.02) = 0.089% HG3 MET 118 - HG3 ARG+ 84 15.23 +/- 2.86 0.600% * 1.6453% (0.62 0.02 0.02) = 0.047% HG3 GLU- 109 - HG3 ARG+ 84 17.76 +/- 4.66 0.554% * 1.2189% (0.46 0.02 0.02) = 0.032% HB2 GLU- 50 - HG3 ARG+ 84 25.19 +/- 5.00 0.210% * 1.4020% (0.53 0.02 0.02) = 0.014% HB3 PRO 52 - HG3 ARG+ 84 30.03 +/- 4.89 0.014% * 1.6786% (0.64 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 ARG+ 84 24.91 +/- 5.18 0.031% * 0.6285% (0.24 0.02 0.02) = 0.001% HG2 GLU- 56 - HG3 ARG+ 84 27.63 +/- 4.71 0.012% * 1.0859% (0.41 0.02 0.02) = 0.001% HG3 GLU- 54 - HG3 ARG+ 84 30.60 +/- 5.47 0.009% * 0.5181% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.72 A, kept. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HG12 ILE 101 11.45 +/- 4.18 82.760% * 63.0873% (0.70 10.00 0.02 0.02) = 89.136% kept T QD2 LEU 23 - HG3 ARG+ 84 17.42 +/- 3.73 17.240% * 36.9127% (0.41 10.00 0.02 0.02) = 10.864% kept Distance limit 5.50 A violated in 18 structures by 5.51 A, eliminated. Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.197, support = 0.02, residual support = 0.02: QD2 LEU 23 - HG LEU 74 11.92 +/- 2.89 75.929% * 26.6582% (0.11 0.02 0.02) = 53.414% kept QD2 LEU 23 - HG LEU 90 15.77 +/- 3.32 24.071% * 73.3418% (0.30 0.02 0.02) = 46.586% kept Distance limit 5.50 A violated in 19 structures by 5.60 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 3.22, residual support = 9.0: HA ASN 89 - HG12 ILE 19 8.06 +/- 1.82 22.013% * 79.0539% (0.77 4.16 12.38) = 70.295% kept HB THR 95 - HG12 ILE 19 8.29 +/- 4.03 39.575% * 17.8640% (0.70 1.04 1.03) = 28.557% kept HA LYS+ 44 - HG12 ILE 19 11.89 +/- 3.05 9.733% * 1.9293% (0.78 0.10 0.02) = 0.758% kept HA1 GLY 92 - HG12 ILE 19 8.52 +/- 2.55 25.922% * 0.3443% (0.70 0.02 0.02) = 0.361% HB3 SER 77 - HG12 ILE 19 13.72 +/- 3.15 1.267% * 0.3694% (0.75 0.02 0.02) = 0.019% HB THR 39 - HG12 ILE 19 14.31 +/- 2.64 0.431% * 0.3632% (0.74 0.02 0.02) = 0.006% HB THR 38 - HG12 ILE 19 13.30 +/- 3.25 1.059% * 0.0760% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 5 structures by 0.43 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 4.31, residual support = 29.5: O HA ILE 19 - HG12 ILE 19 3.20 +/- 0.65 93.132% * 96.2290% (0.78 10.0 4.31 29.55) = 99.916% kept HA ASN 89 - HG12 ILE 19 8.06 +/- 1.82 1.987% * 3.6026% (0.14 1.0 4.16 12.38) = 0.080% HA THR 95 - HG12 ILE 19 8.25 +/- 3.61 4.593% * 0.0842% (0.68 1.0 0.02 1.03) = 0.004% HA SER 69 - HG12 ILE 19 10.12 +/- 2.54 0.288% * 0.0842% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 14 chemical-shift based assignments, quality = 0.125, support = 2.33, residual support = 14.5: QG2 VAL 99 - HG12 ILE 100 5.41 +/- 0.70 44.078% * 45.0679% (0.14 1.92 15.08) = 62.231% kept HG LEU 74 - HG12 ILE 100 7.40 +/- 3.48 24.650% * 47.3277% (0.09 3.10 14.12) = 36.547% kept QG2 VAL 73 - HG12 ILE 100 8.91 +/- 2.78 6.492% * 4.9969% (0.15 0.21 0.02) = 1.016% kept QG1 VAL 47 - HG12 ILE 100 11.41 +/- 3.53 4.608% * 0.3284% (0.10 0.02 0.02) = 0.047% QD1 LEU 17 - HG12 ILE 100 9.16 +/- 3.67 6.258% * 0.2276% (0.07 0.02 0.02) = 0.045% QG2 VAL 105 - HG12 ILE 100 11.36 +/- 3.47 4.003% * 0.3079% (0.09 0.02 0.02) = 0.039% QG2 VAL 87 - HG12 ILE 100 12.57 +/- 2.80 2.739% * 0.3879% (0.12 0.02 0.02) = 0.033% QG1 VAL 105 - HG12 ILE 100 12.22 +/- 3.29 2.022% * 0.2087% (0.06 0.02 0.02) = 0.013% HG13 ILE 68 - HG12 ILE 100 12.15 +/- 2.71 0.699% * 0.4064% (0.12 0.02 0.02) = 0.009% QG1 VAL 80 - HG12 ILE 100 11.87 +/- 3.73 1.910% * 0.1266% (0.04 0.02 0.02) = 0.008% QD1 LEU 67 - HG12 ILE 100 12.51 +/- 2.69 0.642% * 0.3686% (0.11 0.02 0.02) = 0.007% HG12 ILE 29 - HG12 ILE 100 11.49 +/- 2.45 1.219% * 0.0889% (0.03 0.02 0.02) = 0.003% QG2 VAL 62 - HG12 ILE 100 14.20 +/- 3.95 0.453% * 0.0783% (0.02 0.02 0.02) = 0.001% QG1 VAL 122 - HG12 ILE 100 14.65 +/- 2.91 0.227% * 0.0783% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3473 (1.39, 0.73, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.113, support = 2.33, residual support = 11.9: HD3 LYS+ 20 - HG12 ILE 100 5.38 +/- 1.59 24.124% * 37.5252% (0.15 2.37 11.07) = 40.294% kept HG LEU 74 - HG12 ILE 100 7.40 +/- 3.48 25.615% * 23.7961% (0.07 3.10 14.12) = 27.131% kept HB3 LYS+ 20 - HG12 ILE 100 5.89 +/- 2.27 24.155% * 15.1646% (0.08 1.72 11.07) = 16.305% kept HB2 LYS+ 20 - HG12 ILE 100 5.73 +/- 2.07 16.116% * 22.5700% (0.13 1.61 11.07) = 16.190% kept HG2 LYS+ 78 - HG12 ILE 100 15.80 +/- 5.32 8.295% * 0.1899% (0.09 0.02 0.02) = 0.070% QG2 THR 38 - HG12 ILE 100 14.63 +/- 3.33 0.660% * 0.1379% (0.06 0.02 0.02) = 0.004% QG2 THR 39 - HG12 ILE 100 15.67 +/- 3.23 0.197% * 0.2564% (0.12 0.02 0.02) = 0.002% QB ALA 42 - HG12 ILE 100 14.03 +/- 2.69 0.268% * 0.1633% (0.08 0.02 0.02) = 0.002% QB ALA 91 - HG12 ILE 100 10.86 +/- 2.75 0.524% * 0.0587% (0.03 0.02 0.02) = 0.001% QB ALA 37 - HG12 ILE 100 18.01 +/- 3.07 0.045% * 0.1379% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 3475 (4.17, 1.38, 28.44 ppm): 7 chemical-shift based assignments, quality = 0.467, support = 3.39, residual support = 10.8: HA ASN 89 - HG13 ILE 19 8.24 +/- 1.89 21.678% * 94.1175% (0.53 3.72 12.38) = 86.418% kept HA VAL 73 - HG13 ILE 19 6.41 +/- 2.55 62.670% * 5.0774% (0.08 1.30 0.36) = 13.478% kept HA LYS+ 44 - HG13 ILE 19 11.81 +/- 3.11 10.395% * 0.1839% (0.19 0.02 0.02) = 0.081% HB2 SER 88 - HG13 ILE 19 11.98 +/- 2.40 4.500% * 0.0918% (0.10 0.02 0.02) = 0.017% HA MET 126 - HG13 ILE 19 17.49 +/- 6.70 0.406% * 0.2967% (0.31 0.02 0.02) = 0.005% HA ASP- 82 - HG13 ILE 19 14.24 +/- 2.38 0.297% * 0.0709% (0.07 0.02 0.02) = 0.001% HA GLU- 64 - HG13 ILE 19 19.11 +/- 3.02 0.053% * 0.1618% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.43 A, kept. Peak 3476 (4.48, 1.39, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3477 (3.29, 1.68, 27.61 ppm): 4 chemical-shift based assignments, quality = 0.141, support = 2.11, residual support = 1.06: HA ASN 89 - HG3 ARG+ 84 10.33 +/- 1.47 94.439% * 91.2433% (0.14 2.11 1.06) = 99.822% kept HA LEU 23 - HG3 ARG+ 84 21.49 +/- 4.11 3.947% * 2.6711% (0.44 0.02 0.02) = 0.122% HE3 LYS+ 63 - HG3 ARG+ 84 28.41 +/- 5.59 1.199% * 2.9718% (0.49 0.02 0.02) = 0.041% HD3 ARG+ 53 - HG3 ARG+ 84 29.18 +/- 5.77 0.415% * 3.1138% (0.51 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 3478 (3.14, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3479 (3.13, 1.56, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.215, support = 0.02, residual support = 0.02: HB3 HIS+ 98 - HG LEU 17 13.49 +/- 4.30 33.746% * 14.6441% (0.22 0.02 0.02) = 36.193% kept HE3 LYS+ 72 - HG LEU 17 13.89 +/- 2.34 18.767% * 15.9699% (0.24 0.02 0.02) = 21.950% kept HE3 LYS+ 81 - HG LEU 17 16.88 +/- 4.66 12.590% * 14.6441% (0.22 0.02 0.02) = 13.503% kept HE3 LYS+ 108 - HG LEU 17 19.58 +/- 4.96 8.045% * 16.2925% (0.24 0.02 0.02) = 9.599% kept HD3 PRO 35 - HG LEU 17 15.72 +/- 4.04 15.814% * 7.5688% (0.11 0.02 0.02) = 8.766% kept HE3 LYS+ 117 - HG LEU 17 16.64 +/- 2.98 6.570% * 16.2925% (0.24 0.02 0.02) = 7.840% kept HD2 ARG+ 53 - HG LEU 17 25.08 +/- 4.48 1.683% * 10.2396% (0.15 0.02 0.02) = 1.262% kept HA1 GLY 58 - HG LEU 17 21.76 +/- 3.71 2.785% * 4.3486% (0.06 0.02 0.02) = 0.887% kept Distance limit 5.50 A violated in 18 structures by 3.69 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.246, support = 4.09, residual support = 70.1: O HA LEU 17 - HG LEU 17 3.26 +/- 0.63 78.919% * 83.6891% (0.25 10.0 4.00 70.94) = 96.464% kept HA ASN 89 - HG LEU 17 5.40 +/- 1.33 16.327% * 14.7608% (0.14 1.0 6.53 47.57) = 3.520% kept HA VAL 73 - HG LEU 17 8.93 +/- 2.40 0.690% * 1.4028% (0.05 1.0 1.61 0.33) = 0.014% HA LYS+ 72 - HG LEU 17 11.74 +/- 3.19 4.029% * 0.0233% (0.07 1.0 0.02 0.02) = 0.001% HA THR 79 - HG LEU 17 15.19 +/- 4.11 0.025% * 0.0831% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HG LEU 17 16.53 +/- 3.75 0.011% * 0.0408% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3481 (4.85, 2.04, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.0645, support = 4.97, residual support = 10.0: HA ASN 89 - HG3 PRO 86 6.30 +/- 1.07 44.548% * 83.8053% (0.07 5.12 10.03) = 86.389% kept HA ASN 89 - HG2 PRO 86 6.22 +/- 1.18 49.813% * 11.7725% (0.01 3.98 10.03) = 13.570% kept HA ILE 19 - HG3 PRO 86 11.87 +/- 1.75 2.199% * 0.4157% (0.09 0.02 0.02) = 0.021% HA THR 95 - HG3 PRO 86 16.90 +/- 2.82 0.317% * 1.0111% (0.22 0.02 0.02) = 0.007% HA MET 97 - HG3 ARG+ 53 20.91 +/- 4.51 0.648% * 0.3415% (0.08 0.02 0.02) = 0.005% HA ILE 19 - HG2 PRO 86 11.82 +/- 1.59 1.790% * 0.0751% (0.02 0.02 0.02) = 0.003% HA THR 95 - HG3 ARG+ 53 24.18 +/- 3.40 0.050% * 1.1826% (0.26 0.02 0.02) = 0.001% HA ILE 19 - HG3 ARG+ 53 20.57 +/- 3.26 0.118% * 0.4862% (0.11 0.02 0.02) = 0.001% HA THR 95 - HG2 PRO 86 16.93 +/- 2.52 0.253% * 0.1826% (0.04 0.02 0.02) = 0.001% HA MET 97 - HG3 PRO 86 17.79 +/- 1.45 0.114% * 0.2919% (0.06 0.02 0.02) = 0.001% HA ASN 89 - HG3 ARG+ 53 24.53 +/- 4.49 0.034% * 0.3827% (0.08 0.02 0.02) = 0.000% HA MET 97 - HG2 PRO 86 17.88 +/- 1.49 0.118% * 0.0527% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.33 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.27, residual support = 1.87: HB3 SER 69 - QD2 LEU 67 4.18 +/- 1.34 74.553% * 78.3980% (0.96 1.31 1.97) = 94.992% kept HA1 GLY 30 - QD2 LEU 67 8.52 +/- 3.48 14.965% * 20.3749% (0.72 0.45 0.02) = 4.956% kept HA ILE 48 - QD2 LEU 67 9.50 +/- 2.46 5.795% * 0.5028% (0.40 0.02 7.96) = 0.047% HA ASN 89 - QD2 LEU 67 13.46 +/- 2.71 0.211% * 0.5641% (0.45 0.02 0.02) = 0.002% HA1 GLY 30 - HG12 ILE 100 9.26 +/- 1.93 1.724% * 0.0456% (0.04 0.02 0.02) = 0.001% HA ASN 89 - HG12 ILE 100 10.26 +/- 2.45 2.342% * 0.0286% (0.02 0.02 0.48) = 0.001% HB3 SER 69 - HG12 ILE 100 14.16 +/- 2.95 0.274% * 0.0606% (0.05 0.02 0.02) = 0.000% HA ILE 48 - HG12 ILE 100 14.39 +/- 3.41 0.136% * 0.0255% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3483 (5.57, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.483, support = 5.36, residual support = 52.4: HA LEU 67 - QD2 LEU 67 3.10 +/- 0.55 99.962% * 99.9811% (0.48 5.36 52.40) = 100.000% kept HA LEU 67 - HG12 ILE 100 13.75 +/- 2.55 0.038% * 0.0189% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 1.44, residual support = 2.59: QE PHE 21 - QD2 LEU 67 6.12 +/- 2.16 60.837% * 97.7434% (0.64 1.45 2.60) = 99.605% kept QD TYR 83 - QD2 LEU 67 11.04 +/- 3.23 10.012% * 2.0826% (0.99 0.02 0.02) = 0.349% QD TYR 83 - HG12 ILE 100 9.67 +/- 3.81 19.445% * 0.1055% (0.05 0.02 0.02) = 0.034% QE PHE 21 - HG12 ILE 100 8.89 +/- 2.58 9.705% * 0.0684% (0.03 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 10 structures by 1.30 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.02, residual support = 0.02: HN LYS+ 72 - QD2 LEU 67 8.65 +/- 1.75 82.750% * 95.1766% (0.37 0.02 0.02) = 98.955% kept HN LYS+ 72 - HG12 ILE 100 12.99 +/- 2.76 17.250% * 4.8234% (0.02 0.02 0.02) = 1.045% kept Distance limit 5.50 A violated in 18 structures by 2.81 A, eliminated. Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 14 chemical-shift based assignments, quality = 0.197, support = 5.47, residual support = 52.4: HN LEU 67 - QD2 LEU 67 3.55 +/- 0.98 94.881% * 94.4084% (0.20 5.47 52.40) = 99.980% kept HN ASP- 28 - QD2 LEU 67 11.13 +/- 3.39 2.133% * 0.6551% (0.37 0.02 0.02) = 0.016% HN ASN 89 - QD2 LEU 67 14.45 +/- 3.00 0.151% * 1.3339% (0.76 0.02 0.02) = 0.002% HN ASP- 28 - HG12 ILE 100 11.22 +/- 2.55 1.891% * 0.0332% (0.02 0.02 0.33) = 0.001% HN ASN 89 - HG12 ILE 100 11.24 +/- 2.53 0.430% * 0.0676% (0.04 0.02 0.48) = 0.000% HN ASP- 115 - QD2 LEU 67 18.24 +/- 3.19 0.017% * 1.3976% (0.80 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 67 18.12 +/- 2.73 0.017% * 1.2675% (0.72 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 67 16.62 +/- 3.42 0.044% * 0.3454% (0.20 0.02 0.02) = 0.000% HN ASP- 115 - HG12 ILE 100 14.43 +/- 3.66 0.113% * 0.0708% (0.04 0.02 0.02) = 0.000% HN THR 106 - HG12 ILE 100 14.21 +/- 3.41 0.110% * 0.0642% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - HG12 ILE 100 15.47 +/- 4.52 0.109% * 0.0175% (0.01 0.02 0.02) = 0.000% HN MET 118 - QD2 LEU 67 21.16 +/- 2.58 0.005% * 0.3057% (0.17 0.02 0.02) = 0.000% HN LEU 67 - HG12 ILE 100 13.62 +/- 2.83 0.077% * 0.0175% (0.01 0.02 0.02) = 0.000% HN MET 118 - HG12 ILE 100 17.37 +/- 2.12 0.022% * 0.0155% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3487 (4.18, 0.93, 28.37 ppm): 21 chemical-shift based assignments, quality = 0.119, support = 2.76, residual support = 7.16: T HA LYS+ 44 - HG13 ILE 68 7.70 +/- 1.73 17.501% * 56.9287% (0.15 10.00 3.39 10.01) = 51.844% kept T HA LYS+ 44 - QD1 LEU 67 7.41 +/- 1.75 28.703% * 23.1440% (0.07 10.00 1.79 2.72) = 34.569% kept HA LYS+ 44 - HG12 ILE 68 7.76 +/- 1.91 19.963% * 9.9143% (0.14 1.00 3.67 10.01) = 10.299% kept T HA GLU- 64 - QD1 LEU 67 8.82 +/- 1.25 8.909% * 6.2882% (0.15 10.00 0.22 0.02) = 2.915% kept T HA VAL 73 - HG12 ILE 68 9.93 +/- 3.04 9.151% * 0.3122% (0.08 10.00 0.02 0.02) = 0.149% T HA VAL 73 - HG13 ILE 68 9.90 +/- 3.01 8.242% * 0.3287% (0.09 10.00 0.02 0.02) = 0.141% T HA GLU- 64 - HG13 ILE 68 13.59 +/- 1.35 0.479% * 1.2515% (0.33 10.00 0.02 0.02) = 0.031% T HA VAL 73 - QD1 LEU 67 11.10 +/- 1.94 2.492% * 0.1494% (0.04 10.00 0.02 0.02) = 0.019% HA ASN 89 - HG12 ILE 68 14.46 +/- 3.56 1.597% * 0.1662% (0.43 1.00 0.02 0.02) = 0.014% HA ASN 89 - HG13 ILE 68 14.49 +/- 3.58 1.137% * 0.1750% (0.46 1.00 0.02 0.02) = 0.010% HA GLU- 64 - HG12 ILE 68 13.43 +/- 1.36 0.561% * 0.1189% (0.31 1.00 0.02 0.02) = 0.003% HA ASN 89 - QD1 LEU 67 14.86 +/- 2.59 0.535% * 0.0796% (0.21 1.00 0.02 0.02) = 0.002% HA MET 126 - QD1 LEU 67 21.21 +/- 6.49 0.203% * 0.0765% (0.20 1.00 0.02 0.02) = 0.001% HA MET 126 - HG13 ILE 68 22.08 +/- 6.97 0.061% * 0.1682% (0.44 1.00 0.02 0.02) = 0.001% HA MET 126 - HG12 ILE 68 22.03 +/- 6.59 0.055% * 0.1598% (0.42 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QD1 LEU 67 17.24 +/- 3.83 0.190% * 0.0341% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG13 ILE 68 18.43 +/- 3.66 0.079% * 0.0749% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG12 ILE 68 18.51 +/- 3.68 0.081% * 0.0712% (0.19 1.00 0.02 0.02) = 0.000% T HA GLU- 109 - HG13 ILE 68 23.22 +/- 2.33 0.016% * 0.3606% (0.09 10.00 0.02 0.02) = 0.000% T HA GLU- 109 - QD1 LEU 67 22.16 +/- 2.45 0.030% * 0.1639% (0.04 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HG12 ILE 68 22.93 +/- 2.19 0.017% * 0.0343% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.37 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.378, support = 5.34, residual support = 46.6: HN ILE 68 - HG12 ILE 68 3.91 +/- 0.75 35.012% * 38.3673% (0.41 5.20 45.58) = 41.494% kept HN ILE 68 - HG13 ILE 68 4.04 +/- 0.86 29.249% * 45.5172% (0.43 5.86 45.58) = 41.124% kept HN ILE 68 - QD1 LEU 67 3.95 +/- 0.92 35.657% * 15.7817% (0.19 4.47 51.52) = 17.382% kept HN ASP- 36 - HG13 ILE 68 13.61 +/- 2.54 0.022% * 0.1388% (0.38 0.02 0.02) = 0.000% HN ASP- 36 - QD1 LEU 67 13.67 +/- 3.69 0.046% * 0.0631% (0.17 0.02 0.02) = 0.000% HN ASP- 36 - HG12 ILE 68 14.25 +/- 2.29 0.015% * 0.1319% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.451, support = 0.02, residual support = 1.84: HN ILE 68 - HG13 ILE 19 9.80 +/- 3.03 82.752% * 52.8303% (0.46 0.02 2.18) = 84.310% kept HN ASP- 36 - HG13 ILE 19 13.90 +/- 2.00 17.248% * 47.1697% (0.41 0.02 0.02) = 15.690% kept Distance limit 5.50 A violated in 18 structures by 3.89 A, eliminated. Peak unassigned. Peak 3490 (9.25, 1.40, 27.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3491 (7.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3494 (7.33, 1.77, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3495 (7.33, 1.66, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.894, support = 4.39, residual support = 36.6: HN ARG+ 84 - HG3 ARG+ 84 2.37 +/- 0.85 96.879% * 96.9715% (0.89 4.39 36.59) = 99.994% kept HN ARG+ 84 - HG12 ILE 101 13.88 +/- 3.95 2.510% * 0.1199% (0.24 0.02 0.02) = 0.003% QD PHE 34 - HG3 ARG+ 84 15.25 +/- 3.63 0.194% * 0.4752% (0.96 0.02 0.02) = 0.001% QE PHE 34 - HG3 ARG+ 84 14.34 +/- 3.48 0.206% * 0.4272% (0.86 0.02 0.02) = 0.001% HZ PHE 34 - HG3 ARG+ 84 15.95 +/- 3.96 0.076% * 0.4272% (0.86 0.02 0.02) = 0.000% QE PHE 34 - HG12 ILE 101 12.54 +/- 3.45 0.044% * 0.1160% (0.23 0.02 0.02) = 0.000% QD PHE 34 - HG12 ILE 101 14.04 +/- 3.44 0.029% * 0.1291% (0.26 0.02 0.02) = 0.000% HZ PHE 34 - HG12 ILE 101 13.52 +/- 3.99 0.026% * 0.1160% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HG12 ILE 101 16.89 +/- 4.99 0.021% * 0.1235% (0.25 0.02 0.02) = 0.000% HN VAL 47 - HG3 ARG+ 84 22.76 +/- 4.19 0.004% * 0.4546% (0.92 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 ARG+ 84 24.65 +/- 5.18 0.001% * 0.4272% (0.86 0.02 0.02) = 0.000% HZ2 TRP 51 - HG12 ILE 101 17.40 +/- 4.69 0.002% * 0.1160% (0.23 0.02 0.02) = 0.000% HN ILE 48 - HG12 ILE 101 16.65 +/- 4.48 0.007% * 0.0206% (0.04 0.02 0.02) = 0.000% HN ILE 48 - HG3 ARG+ 84 22.99 +/- 3.63 0.001% * 0.0760% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 0.02, residual support = 0.02: HN ILE 29 - HG LEU 17 14.32 +/- 2.45 67.675% * 67.0156% (0.84 0.02 0.02) = 80.965% kept HN LEU 23 - HG LEU 17 16.36 +/- 2.28 32.325% * 32.9844% (0.41 0.02 0.02) = 19.035% kept Distance limit 5.50 A violated in 20 structures by 7.80 A, eliminated. Peak unassigned. Peak 3499 (8.50, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 6.25, residual support = 58.5: HN GLU- 18 - HG LEU 17 4.58 +/- 0.74 100.000% *100.0000% (0.10 6.25 58.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.16, support = 5.07, residual support = 70.9: HN LEU 17 - HG LEU 17 3.89 +/- 0.78 99.112% * 99.7210% (0.16 5.07 70.94) = 99.997% kept HN MET 97 - HG LEU 17 12.17 +/- 3.24 0.888% * 0.2790% (0.11 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.18, support = 0.02, residual support = 0.02: HN LYS+ 66 - HB3 GLU- 45 8.67 +/- 2.55 49.780% * 40.1429% (0.21 0.02 0.02) = 73.784% kept HN LYS+ 66 - HB2 GLU- 45 9.08 +/- 2.54 39.390% * 11.6896% (0.06 0.02 0.02) = 17.001% kept HN GLU- 54 - HB3 GLU- 45 14.15 +/- 1.95 4.989% * 37.3045% (0.20 0.02 0.02) = 6.872% kept HN GLU- 54 - HB2 GLU- 45 14.42 +/- 2.12 5.842% * 10.8630% (0.06 0.02 0.02) = 2.343% kept Distance limit 5.50 A violated in 15 structures by 2.24 A, eliminated. Peak unassigned. Peak 3503 (4.25, 2.01, 28.93 ppm): 38 chemical-shift based assignments, quality = 0.0469, support = 2.17, residual support = 7.8: HA ALA 42 - HB3 GLU- 45 4.70 +/- 1.50 17.857% * 28.0508% (0.06 2.53 10.27) = 44.726% kept HA ALA 42 - HB2 GLU- 45 4.31 +/- 1.61 40.148% * 7.9888% (0.02 2.48 10.27) = 28.639% kept HB3 SER 49 - HB3 GLU- 45 5.91 +/- 2.65 15.660% * 11.2907% (0.05 1.27 1.06) = 15.788% kept HA SER 49 - HB3 GLU- 45 7.01 +/- 1.74 1.785% * 23.5740% (0.14 0.92 1.06) = 3.758% kept HB3 SER 49 - HB2 GLU- 45 6.37 +/- 2.69 11.667% * 3.4351% (0.01 1.33 1.06) = 3.579% kept HA SER 49 - HB2 GLU- 45 7.42 +/- 1.75 1.667% * 11.9406% (0.04 1.59 1.06) = 1.777% kept HD3 PRO 59 - HB3 GLU- 45 10.97 +/- 3.64 3.126% * 5.3464% (0.04 0.77 0.02) = 1.493% kept HA PRO 59 - HB3 GLU- 45 11.76 +/- 4.11 1.937% * 0.7963% (0.22 0.02 0.02) = 0.138% HA PRO 59 - HB2 GLU- 45 12.25 +/- 4.00 2.086% * 0.2319% (0.06 0.02 0.02) = 0.043% HA VAL 65 - HB3 GLU- 45 9.42 +/- 2.57 1.580% * 0.1773% (0.05 0.02 0.02) = 0.025% HA GLU- 56 - HB3 GLU- 45 14.91 +/- 4.21 0.253% * 0.6085% (0.17 0.02 0.02) = 0.014% HA VAL 65 - HB2 GLU- 45 9.88 +/- 2.46 0.616% * 0.0516% (0.01 0.02 0.02) = 0.003% HD3 PRO 59 - HB2 GLU- 45 11.40 +/- 3.44 0.766% * 0.0406% (0.01 0.02 0.02) = 0.003% HA VAL 73 - HB3 GLU- 45 17.24 +/- 3.08 0.063% * 0.3811% (0.10 0.02 0.02) = 0.002% HA GLU- 56 - HB2 GLU- 45 15.30 +/- 4.01 0.135% * 0.1772% (0.05 0.02 0.02) = 0.002% HA ASN 89 - HB3 GLU- 45 20.11 +/- 3.49 0.031% * 0.7261% (0.20 0.02 0.02) = 0.002% HA PRO 52 - HB3 GLU- 45 12.22 +/- 1.33 0.130% * 0.1395% (0.04 0.02 0.02) = 0.002% HA GLU- 54 - HB3 GLU- 45 15.65 +/- 2.64 0.027% * 0.5782% (0.16 0.02 0.02) = 0.001% HA GLU- 18 - HB3 GLU- 45 18.37 +/- 3.07 0.028% * 0.4830% (0.13 0.02 0.02) = 0.001% HA VAL 73 - HB2 GLU- 45 16.93 +/- 3.19 0.088% * 0.1110% (0.03 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 45 19.12 +/- 3.99 0.023% * 0.4189% (0.11 0.02 0.02) = 0.001% HA ASN 89 - HB2 GLU- 45 19.80 +/- 3.75 0.035% * 0.2114% (0.06 0.02 0.02) = 0.001% HA GLU- 18 - HB2 GLU- 45 17.98 +/- 3.16 0.045% * 0.1406% (0.04 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 GLU- 45 24.60 +/- 5.87 0.009% * 0.6907% (0.19 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 45 15.92 +/- 2.83 0.032% * 0.1684% (0.05 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 12.50 +/- 1.40 0.094% * 0.0406% (0.01 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 18.93 +/- 4.17 0.026% * 0.1220% (0.03 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 24.28 +/- 5.88 0.013% * 0.2011% (0.06 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 45 21.96 +/- 3.43 0.013% * 0.1229% (0.03 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 27.49 +/- 5.14 0.002% * 0.7945% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 45 22.37 +/- 3.76 0.007% * 0.1986% (0.05 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 45 22.06 +/- 3.20 0.007% * 0.1395% (0.04 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 45 24.83 +/- 4.95 0.004% * 0.1986% (0.05 0.02 0.02) = 0.000% HA ALA 91 - HB2 GLU- 45 21.62 +/- 3.63 0.017% * 0.0358% (0.01 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 22.09 +/- 3.93 0.008% * 0.0578% (0.02 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 27.33 +/- 5.38 0.002% * 0.2314% (0.06 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 21.76 +/- 3.55 0.009% * 0.0406% (0.01 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 45 24.61 +/- 5.08 0.004% * 0.0578% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 26 chemical-shift based assignments, quality = 0.0842, support = 1.78, residual support = 4.86: HA VAL 73 - HB2 GLU- 75 6.12 +/- 0.97 41.683% * 18.0389% (0.02 1.00 2.59 6.39) = 64.261% kept HB3 SER 49 - HD3 LYS+ 63 10.78 +/- 4.46 11.419% * 26.9838% (0.23 1.00 0.31 0.02) = 26.334% kept HA ASN 89 - HB2 GLU- 75 11.79 +/- 2.52 2.643% * 17.4634% (0.06 1.00 0.74 0.02) = 3.944% kept HA GLU- 64 - HD3 LYS+ 63 6.79 +/- 1.06 22.727% * 1.8633% (0.24 1.00 0.02 20.71) = 3.619% kept HA SER 49 - HD3 LYS+ 63 10.22 +/- 4.05 9.803% * 0.6398% (0.08 1.00 0.02 0.02) = 0.536% kept HA LYS+ 44 - HD3 LYS+ 63 12.71 +/- 3.14 0.976% * 6.2311% (0.08 1.00 0.21 0.02) = 0.520% kept T HA GLU- 18 - HB2 GLU- 75 11.15 +/- 3.15 2.668% * 1.3961% (0.02 10.00 0.02 0.28) = 0.318% HA ASP- 82 - HB2 GLU- 75 11.11 +/- 2.36 4.250% * 0.4750% (0.06 1.00 0.02 0.02) = 0.173% HA GLU- 54 - HD3 LYS+ 63 13.55 +/- 3.80 1.544% * 0.5078% (0.07 1.00 0.02 0.02) = 0.067% HA ALA 42 - HD3 LYS+ 63 14.33 +/- 3.44 0.486% * 1.5564% (0.20 1.00 0.02 0.02) = 0.065% T HA GLU- 109 - HB2 GLU- 75 20.17 +/- 5.42 0.125% * 4.9769% (0.06 10.00 0.02 0.02) = 0.053% T HA MET 126 - HB2 GLU- 75 20.47 +/- 7.95 0.160% * 2.2512% (0.03 10.00 0.02 0.02) = 0.031% HA LYS+ 110 - HB2 GLU- 75 17.87 +/- 4.97 1.029% * 0.3248% (0.04 1.00 0.02 0.02) = 0.029% T HA LYS+ 44 - HB2 GLU- 75 17.51 +/- 3.56 0.159% * 1.1443% (0.01 10.00 0.02 0.02) = 0.016% T HA GLU- 64 - HB2 GLU- 75 22.45 +/- 4.35 0.047% * 3.6462% (0.05 10.00 0.02 0.02) = 0.015% HA ASP- 82 - HD3 LYS+ 63 28.20 +/- 6.46 0.036% * 2.4273% (0.32 1.00 0.02 0.02) = 0.007% HA GLU- 109 - HD3 LYS+ 63 29.62 +/- 5.97 0.013% * 2.5433% (0.33 1.00 0.02 0.02) = 0.003% HA ALA 42 - HB2 GLU- 75 18.22 +/- 3.72 0.098% * 0.3046% (0.04 1.00 0.02 0.02) = 0.003% HA ASN 89 - HD3 LYS+ 63 25.00 +/- 2.94 0.009% * 2.4212% (0.32 1.00 0.02 0.02) = 0.002% HA LYS+ 110 - HD3 LYS+ 63 27.60 +/- 5.12 0.012% * 1.6600% (0.22 1.00 0.02 0.02) = 0.002% HB3 SER 49 - HB2 GLU- 75 21.43 +/- 4.05 0.042% * 0.3449% (0.04 1.00 0.02 0.02) = 0.001% HA VAL 73 - HD3 LYS+ 63 23.00 +/- 3.06 0.018% * 0.7112% (0.09 1.00 0.02 0.02) = 0.001% HA MET 126 - HD3 LYS+ 63 29.11 +/- 7.59 0.010% * 1.1504% (0.15 1.00 0.02 0.02) = 0.001% HA GLU- 18 - HD3 LYS+ 63 23.98 +/- 2.66 0.011% * 0.7134% (0.09 1.00 0.02 0.02) = 0.001% HA SER 49 - HB2 GLU- 75 21.97 +/- 3.59 0.027% * 0.1252% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 27.77 +/- 4.43 0.007% * 0.0994% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 1 structures by 0.17 A, kept. Peak 3511 (2.25, 1.90, 30.28 ppm): 14 chemical-shift based assignments, quality = 0.037, support = 3.08, residual support = 27.8: O HG3 GLU- 75 - HB2 GLU- 75 2.95 +/- 0.17 96.308% * 96.3691% (0.04 10.0 3.08 27.76) = 99.987% kept HA1 GLY 58 - HD3 LYS+ 63 9.72 +/- 3.53 2.376% * 0.3603% (0.14 1.0 0.02 0.49) = 0.009% HG2 GLU- 56 - HD3 LYS+ 63 11.81 +/- 4.24 0.329% * 0.7545% (0.29 1.0 0.02 0.02) = 0.003% HB VAL 80 - HB2 GLU- 75 9.54 +/- 1.73 0.415% * 0.1687% (0.06 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HD3 LYS+ 63 12.60 +/- 3.95 0.050% * 0.2967% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 11.99 +/- 3.25 0.513% * 0.0263% (0.01 1.0 0.02 0.28) = 0.000% HG3 GLU- 75 - HD3 LYS+ 63 24.80 +/- 5.48 0.002% * 0.4925% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 80 - HD3 LYS+ 63 27.50 +/- 6.08 0.001% * 0.8622% (0.33 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HB2 GLU- 75 20.50 +/- 3.90 0.003% * 0.0424% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 22.32 +/- 4.17 0.001% * 0.0705% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 24.23 +/- 3.36 0.000% * 0.1342% (0.05 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 75 25.56 +/- 4.74 0.000% * 0.1477% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 27.22 +/- 4.56 0.001% * 0.0581% (0.02 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HD3 LYS+ 63 30.88 +/- 4.94 0.000% * 0.2169% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3512 (1.91, 1.90, 30.28 ppm): 1 diagonal assignment: HD3 LYS+ 63 - HD3 LYS+ 63 (0.33) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 8 chemical-shift based assignments, quality = 0.445, support = 2.85, residual support = 32.7: O HA GLN 102 - HB3 GLN 102 2.73 +/- 0.30 93.800% * 92.4015% (0.45 10.0 2.86 32.86) = 99.526% kept HA ASN 89 - HB3 GLN 102 5.39 +/- 1.88 5.804% * 7.0994% (0.12 1.0 5.87 25.56) = 0.473% HA HIS+ 98 - HB3 GLU- 56 18.63 +/- 6.47 0.366% * 0.1047% (0.51 1.0 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 GLN 102 12.24 +/- 1.21 0.017% * 0.1206% (0.58 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLN 102 15.94 +/- 3.10 0.007% * 0.0924% (0.45 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLU- 56 21.15 +/- 5.46 0.003% * 0.0802% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLU- 56 21.33 +/- 4.95 0.001% * 0.0802% (0.39 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 56 23.68 +/- 4.78 0.001% * 0.0210% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.039, support = 6.3, residual support = 50.3: O HN GLU- 18 - HB2 GLU- 18 3.84 +/- 0.35 100.000% *100.0000% (0.04 10.0 6.30 50.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 6 chemical-shift based assignments, quality = 0.46, support = 4.01, residual support = 23.3: HN SER 41 - HB VAL 40 3.72 +/- 0.58 96.706% * 98.1466% (0.46 4.01 23.28) = 99.989% kept HN ALA 33 - HB VAL 40 11.16 +/- 3.76 2.860% * 0.3544% (0.33 0.02 0.94) = 0.011% HN SER 77 - HB VAL 40 19.09 +/- 5.57 0.429% * 0.1680% (0.16 0.02 0.02) = 0.001% HN LYS+ 120 - HB VAL 40 29.49 +/- 4.84 0.001% * 0.6603% (0.62 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 40 26.80 +/- 4.46 0.003% * 0.2079% (0.20 0.02 0.02) = 0.000% HN ASN 119 - HB VAL 40 29.63 +/- 4.84 0.001% * 0.4627% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.0248, support = 5.8, residual support = 48.3: HA ASN 89 - HB2 GLU- 18 5.36 +/- 2.18 78.042% * 87.0141% (0.02 5.90 49.17) = 98.267% kept HA LYS+ 113 - HB2 GLU- 18 11.13 +/- 3.85 10.760% * 8.3308% (0.05 0.27 0.11) = 1.297% kept HA MET 97 - HB2 GLU- 18 10.71 +/- 2.97 9.999% * 2.9588% (0.06 0.09 0.02) = 0.428% HA GLU- 107 - HB2 GLU- 18 16.28 +/- 2.88 0.192% * 1.1269% (0.09 0.02 0.02) = 0.003% HA PRO 116 - HB2 GLU- 18 13.78 +/- 2.36 0.533% * 0.3494% (0.03 0.02 0.02) = 0.003% HA ASP- 115 - HB2 GLU- 18 14.71 +/- 3.14 0.474% * 0.2201% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.46 A, kept. Peak 3518 (2.48, 2.48, 31.16 ppm): 1 diagonal assignment: HB VAL 40 - HB VAL 40 (0.60) kept Peak 3519 (0.71, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3520 (0.72, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3521 (1.35, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3522 (1.34, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3523 (1.64, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3524 (1.65, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3525 (4.93, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3526 (4.93, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3527 (5.19, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3528 (5.19, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3529 (8.96, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3530 (8.96, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3531 (8.97, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3532 (8.37, 1.92, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.617, support = 4.29, residual support = 18.5: HN ALA 103 - HB3 GLN 102 3.62 +/- 0.65 99.281% * 97.1997% (0.62 4.29 18.51) = 99.998% kept HN LYS+ 108 - HB3 GLU- 56 26.45 +/- 8.91 0.331% * 0.4281% (0.58 0.02 0.02) = 0.001% HN GLU- 109 - HB3 GLU- 56 26.10 +/- 8.56 0.205% * 0.1963% (0.27 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLN 102 15.66 +/- 3.20 0.034% * 0.4684% (0.64 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLN 102 14.45 +/- 2.07 0.049% * 0.3168% (0.43 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLN 102 14.13 +/- 2.25 0.081% * 0.1452% (0.20 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLU- 56 22.38 +/- 5.84 0.017% * 0.6123% (0.83 0.02 0.02) = 0.000% HN GLY 71 - HB3 GLU- 56 25.20 +/- 4.49 0.002% * 0.6331% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.0912, support = 6.67, residual support = 50.3: O HN GLU- 18 - HB3 GLU- 18 3.35 +/- 0.44 84.663% * 99.7282% (0.09 10.0 6.68 50.35) = 99.994% kept HN GLY 92 - HB3 GLU- 18 5.64 +/- 1.92 14.935% * 0.0308% (0.03 1.0 0.02 0.10) = 0.005% HN GLU- 18 - HB2 ARG+ 84 11.18 +/- 2.26 0.157% * 0.1840% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB2 ARG+ 84 11.48 +/- 2.47 0.245% * 0.0569% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.88, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: HB2 HIS+ 98 - HB2 HIS+ 98 (0.38) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 11 chemical-shift based assignments, quality = 0.28, support = 2.41, residual support = 8.6: HB3 MET 97 - HB2 HIS+ 98 6.20 +/- 0.67 41.664% * 36.9322% (0.21 3.00 12.21) = 64.280% kept HB ILE 100 - HB2 HIS+ 98 7.67 +/- 1.37 17.733% * 39.5243% (0.43 1.56 2.54) = 29.279% kept HG12 ILE 101 - HB2 HIS+ 98 10.12 +/- 2.06 7.921% * 7.3620% (0.43 0.29 0.13) = 2.436% kept HB2 LEU 67 - HB2 HIS+ 98 13.72 +/- 3.52 5.293% * 9.2899% (0.43 0.37 0.02) = 2.054% kept HB3 ARG+ 22 - HB2 HIS+ 98 10.55 +/- 4.27 9.568% * 3.7856% (0.24 0.26 0.02) = 1.513% kept HG LEU 23 - HB2 HIS+ 98 13.07 +/- 3.54 2.736% * 2.1959% (0.44 0.08 0.02) = 0.251% HG3 LYS+ 78 - HB2 HIS+ 98 16.71 +/- 7.18 11.449% * 0.3550% (0.30 0.02 0.02) = 0.170% HB3 LEU 17 - HB2 HIS+ 98 13.54 +/- 3.73 2.908% * 0.0961% (0.08 0.02 0.02) = 0.012% HG2 LYS+ 110 - HB2 HIS+ 98 17.53 +/- 4.64 0.287% * 0.1694% (0.14 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB2 HIS+ 98 17.54 +/- 4.61 0.259% * 0.1526% (0.13 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB2 HIS+ 98 17.23 +/- 3.66 0.182% * 0.1369% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.23 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.315, support = 2.16, residual support = 2.63: HG3 LYS+ 20 - HB2 HIS+ 98 8.22 +/- 3.46 24.255% * 23.0688% (0.28 2.37 3.15) = 36.431% kept HB3 LYS+ 20 - HB2 HIS+ 98 8.32 +/- 3.53 16.405% * 32.2583% (0.38 2.40 3.15) = 34.455% kept HG LEU 74 - HB2 HIS+ 98 9.71 +/- 3.21 13.368% * 17.1818% (0.24 2.01 1.01) = 14.955% kept HB2 LYS+ 20 - HB2 HIS+ 98 8.48 +/- 3.08 7.179% * 16.0052% (0.24 1.89 3.15) = 7.481% kept HG3 ARG+ 22 - HB2 HIS+ 98 11.19 +/- 5.03 11.221% * 6.4880% (0.41 0.45 0.02) = 4.740% kept HG13 ILE 19 - HB2 HIS+ 98 10.66 +/- 3.73 6.061% * 4.1171% (0.40 0.30 0.96) = 1.625% kept HG2 LYS+ 78 - HB2 HIS+ 98 16.79 +/- 7.30 9.311% * 0.2575% (0.37 0.02 0.02) = 0.156% QG2 THR 39 - HB2 HIS+ 98 14.25 +/- 4.99 9.940% * 0.1950% (0.28 0.02 0.02) = 0.126% QB ALA 91 - HB2 HIS+ 98 12.73 +/- 2.40 1.048% * 0.3187% (0.46 0.02 0.02) = 0.022% HB2 LEU 17 - HB2 HIS+ 98 13.37 +/- 3.68 1.212% * 0.1097% (0.16 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 4 structures by 0.67 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.168, support = 1.76, residual support = 1.72: HG12 ILE 100 - HB2 HIS+ 98 6.29 +/- 1.78 52.028% * 18.7693% (0.08 2.15 2.54) = 55.746% kept QD1 ILE 68 - HB2 HIS+ 98 9.50 +/- 2.00 8.031% * 40.6955% (0.38 0.98 0.71) = 18.656% kept HG LEU 74 - HB2 HIS+ 98 9.71 +/- 3.21 16.393% * 18.4072% (0.08 2.01 1.01) = 17.225% kept HG3 LYS+ 66 - HB2 HIS+ 98 13.59 +/- 4.14 6.645% * 20.9134% (0.46 0.42 0.02) = 7.933% kept QG2 VAL 40 - HB2 HIS+ 98 12.92 +/- 4.49 10.428% * 0.6060% (0.28 0.02 0.02) = 0.361% QG2 ILE 48 - HB2 HIS+ 98 11.81 +/- 3.20 5.989% * 0.1977% (0.09 0.02 0.02) = 0.068% HG3 LYS+ 44 - HB2 HIS+ 98 15.17 +/- 3.53 0.486% * 0.4108% (0.19 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 3 structures by 0.34 A, kept. Not enough quality. Peak unassigned. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: HB3 HIS+ 98 - HB3 HIS+ 98 (0.29) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.504, support = 2.78, residual support = 10.7: HB3 MET 97 - HB3 HIS+ 98 5.99 +/- 0.78 48.692% * 61.7010% (0.53 3.00 12.21) = 85.472% kept HB ILE 100 - HB3 HIS+ 98 7.78 +/- 1.52 17.862% * 20.4625% (0.29 1.83 2.54) = 10.398% kept HB3 ARG+ 22 - HB3 HIS+ 98 10.56 +/- 4.44 10.479% * 6.8988% (0.56 0.32 0.02) = 2.057% kept HB2 LEU 67 - HB3 HIS+ 98 13.38 +/- 3.93 8.312% * 7.5634% (0.29 0.68 0.02) = 1.788% kept HG12 ILE 101 - HB3 HIS+ 98 10.37 +/- 1.53 3.269% * 2.5835% (0.29 0.23 0.13) = 0.240% HG3 LYS+ 78 - HB3 HIS+ 98 17.06 +/- 6.68 5.102% * 0.1021% (0.13 0.02 0.02) = 0.015% HG LEU 23 - HB3 HIS+ 98 13.01 +/- 3.54 1.909% * 0.2595% (0.34 0.02 0.02) = 0.014% HB3 MET 126 - HB3 HIS+ 98 16.98 +/- 8.76 4.213% * 0.1143% (0.15 0.02 0.02) = 0.014% HG3 ARG+ 84 - HB3 HIS+ 98 17.50 +/- 3.34 0.163% * 0.3149% (0.41 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.386, support = 2.03, residual support = 2.58: HG3 LYS+ 20 - HB3 HIS+ 98 8.25 +/- 3.39 24.227% * 30.2811% (0.36 2.64 3.15) = 45.780% kept HB3 LYS+ 20 - HB3 HIS+ 98 8.41 +/- 3.41 15.517% * 20.7774% (0.50 1.31 3.15) = 20.119% kept HG LEU 74 - HB3 HIS+ 98 9.73 +/- 3.06 13.513% * 21.0223% (0.32 2.09 1.01) = 17.726% kept HB2 LYS+ 20 - HB3 HIS+ 98 8.52 +/- 3.03 9.527% * 16.6506% (0.31 1.67 3.15) = 9.899% kept HG3 ARG+ 22 - HB3 HIS+ 98 11.18 +/- 5.23 12.031% * 6.2942% (0.53 0.37 0.02) = 4.726% kept HG13 ILE 19 - HB3 HIS+ 98 10.73 +/- 3.55 5.824% * 3.9373% (0.52 0.24 0.96) = 1.431% kept QG2 THR 39 - HB3 HIS+ 98 14.10 +/- 4.88 9.742% * 0.2296% (0.36 0.02 0.02) = 0.140% HG2 LYS+ 78 - HB3 HIS+ 98 17.10 +/- 6.81 6.174% * 0.3031% (0.48 0.02 0.02) = 0.117% QB ALA 91 - HB3 HIS+ 98 12.81 +/- 2.77 2.294% * 0.3752% (0.59 0.02 0.02) = 0.054% HB2 LEU 17 - HB3 HIS+ 98 13.45 +/- 3.78 1.151% * 0.1291% (0.20 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 3 structures by 0.60 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.232, support = 1.59, residual support = 1.65: HG12 ILE 100 - HB3 HIS+ 98 6.42 +/- 1.82 49.624% * 20.3517% (0.10 1.99 2.54) = 53.226% kept QD1 ILE 68 - HB3 HIS+ 98 9.42 +/- 2.16 10.191% * 34.8207% (0.50 0.72 0.71) = 18.702% kept HG LEU 74 - HB3 HIS+ 98 9.73 +/- 3.06 14.315% * 22.3177% (0.11 2.09 1.01) = 16.837% kept HG3 LYS+ 66 - HB3 HIS+ 98 13.32 +/- 4.48 9.712% * 21.0929% (0.60 0.36 0.02) = 10.797% kept QG2 VAL 40 - HB3 HIS+ 98 12.91 +/- 4.12 9.370% * 0.7071% (0.36 0.02 0.02) = 0.349% QG2 ILE 48 - HB3 HIS+ 98 11.56 +/- 3.32 6.309% * 0.2307% (0.12 0.02 0.02) = 0.077% HG3 LYS+ 44 - HB3 HIS+ 98 14.96 +/- 3.38 0.479% * 0.4792% (0.25 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 2 structures by 0.36 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 3.61, residual support = 32.2: O HA HIS+ 98 - HB3 HIS+ 98 2.82 +/- 0.20 99.948% * 99.8087% (0.56 10.0 3.61 32.20) = 100.000% kept HA GLN 102 - HB3 HIS+ 98 12.30 +/- 1.55 0.026% * 0.0881% (0.50 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB3 HIS+ 98 15.42 +/- 3.36 0.008% * 0.0881% (0.50 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 HIS+ 98 13.98 +/- 2.41 0.018% * 0.0151% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 3.7, residual support = 18.2: HN VAL 99 - HB3 HIS+ 98 3.97 +/- 0.59 98.043% * 98.5059% (0.53 3.70 18.17) = 99.994% kept HN ASP- 28 - HB3 HIS+ 98 12.47 +/- 3.37 1.190% * 0.2665% (0.27 0.02 0.02) = 0.003% HN ASN 76 - HB3 HIS+ 98 14.15 +/- 4.15 0.503% * 0.3365% (0.34 0.02 0.02) = 0.002% HN ALA 91 - HB3 HIS+ 98 15.69 +/- 3.35 0.168% * 0.5330% (0.53 0.02 0.02) = 0.001% HN GLY 114 - HB3 HIS+ 98 16.98 +/- 3.72 0.031% * 0.2665% (0.27 0.02 0.02) = 0.000% HN ASN 89 - HB3 HIS+ 98 15.15 +/- 2.53 0.065% * 0.0917% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.456, support = 3.68, residual support = 32.2: O HN HIS+ 98 - HB3 HIS+ 98 2.68 +/- 0.54 100.000% *100.0000% (0.46 10.0 3.68 32.20) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3547 (4.92, 2.91, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.436, support = 3.56, residual support = 32.2: O HA HIS+ 98 - HB2 HIS+ 98 2.68 +/- 0.25 99.936% * 99.8087% (0.44 10.0 3.56 32.20) = 100.000% kept HA GLN 102 - HB2 HIS+ 98 12.12 +/- 1.61 0.035% * 0.0881% (0.38 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB2 HIS+ 98 15.26 +/- 3.90 0.011% * 0.0881% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 HIS+ 98 13.82 +/- 2.39 0.018% * 0.0151% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 3.77, residual support = 18.2: HN VAL 99 - HB2 HIS+ 98 3.72 +/- 0.64 98.898% * 98.5356% (0.41 3.77 18.17) = 99.997% kept HN ASP- 28 - HB2 HIS+ 98 12.50 +/- 3.26 0.662% * 0.2612% (0.21 0.02 0.02) = 0.002% HN ASN 76 - HB2 HIS+ 98 14.06 +/- 4.50 0.300% * 0.3298% (0.26 0.02 0.02) = 0.001% HN ALA 91 - HB2 HIS+ 98 15.54 +/- 3.15 0.058% * 0.5224% (0.41 0.02 0.02) = 0.000% HN GLY 114 - HB2 HIS+ 98 16.73 +/- 3.88 0.044% * 0.2612% (0.21 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 98 14.99 +/- 2.42 0.038% * 0.0899% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.461, support = 3.54, residual support = 32.2: O HN HIS+ 98 - HB2 HIS+ 98 3.01 +/- 0.53 99.942% * 99.9777% (0.46 10.0 3.54 32.20) = 100.000% kept HN ALA 70 - HB2 HIS+ 98 14.06 +/- 3.16 0.058% * 0.0223% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 12 chemical-shift based assignments, quality = 0.136, support = 3.85, residual support = 62.9: O HA TRP 51 - HB2 TRP 51 2.42 +/- 0.16 95.702% * 95.9136% (0.14 10.0 3.85 62.95) = 99.978% kept HA1 GLY 26 - HB2 TRP 51 7.50 +/- 3.11 2.125% * 0.5465% (0.78 1.0 0.02 0.02) = 0.013% HA2 GLY 26 - HB2 TRP 51 7.54 +/- 2.90 1.257% * 0.4751% (0.68 1.0 0.02 0.02) = 0.007% HB THR 61 - HB2 TRP 51 11.84 +/- 3.69 0.847% * 0.3322% (0.47 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HB2 TRP 51 11.77 +/- 3.25 0.042% * 0.2455% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 57 - HB2 TRP 51 10.66 +/- 1.76 0.024% * 0.1868% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 TRP 51 20.95 +/- 4.03 0.001% * 0.4348% (0.62 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 TRP 51 20.89 +/- 2.84 0.000% * 0.5438% (0.77 1.0 0.02 0.02) = 0.000% HA THR 38 - HB2 TRP 51 19.94 +/- 2.78 0.000% * 0.3101% (0.44 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 TRP 51 27.62 +/- 5.36 0.000% * 0.5181% (0.74 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 TRP 51 21.28 +/- 3.41 0.000% * 0.2881% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 37 - HB2 TRP 51 22.46 +/- 3.30 0.000% * 0.2055% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.699, support = 3.48, residual support = 62.9: O HE3 TRP 51 - HB2 TRP 51 2.90 +/- 0.60 99.999% * 99.9722% (0.70 10.0 3.48 62.95) = 100.000% kept HN ASP- 82 - HB2 TRP 51 25.69 +/- 4.72 0.001% * 0.0278% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3555 (4.37, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3556 (8.23, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.52, support = 2.99, residual support = 8.27: HN SER 49 - HB2 GLU- 50 4.55 +/- 0.72 89.406% * 51.7463% (0.53 2.96 8.47) = 94.198% kept HN GLU- 45 - HB2 GLU- 50 7.93 +/- 2.11 6.352% * 42.1596% (0.35 3.67 5.43) = 5.452% kept HN GLY 58 - HB2 GLU- 50 11.48 +/- 2.76 3.788% * 4.5034% (0.46 0.30 0.02) = 0.347% HN LEU 67 - HB2 GLU- 50 12.47 +/- 2.23 0.384% * 0.2601% (0.40 0.02 0.02) = 0.002% HN VAL 105 - HB2 GLU- 50 22.71 +/- 5.79 0.021% * 0.3163% (0.48 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 50 21.18 +/- 3.79 0.014% * 0.3285% (0.50 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 50 26.15 +/- 4.20 0.008% * 0.2601% (0.40 0.02 0.02) = 0.000% HN MET 118 - HB2 GLU- 50 27.99 +/- 4.85 0.006% * 0.2750% (0.42 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 50 24.31 +/- 6.57 0.012% * 0.0663% (0.10 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 50 26.79 +/- 4.50 0.008% * 0.0843% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 1.35, residual support = 2.66: HN THR 46 - HB2 GLU- 50 6.38 +/- 2.48 81.432% * 96.6427% (0.55 1.35 2.66) = 99.838% kept HN LYS+ 55 - HB2 GLU- 50 10.60 +/- 1.66 18.347% * 0.6798% (0.26 0.02 0.02) = 0.158% HN VAL 87 - HB2 GLU- 50 24.21 +/- 4.83 0.114% * 1.4633% (0.56 0.02 0.02) = 0.002% HN ALA 93 - HB2 GLU- 50 22.13 +/- 4.36 0.107% * 1.2142% (0.46 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 8 structures by 1.51 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.823, support = 4.03, residual support = 26.5: HN THR 46 - HB2 GLU- 45 3.83 +/- 0.45 55.300% * 47.7610% (0.81 3.95 26.54) = 53.728% kept HN THR 46 - HB3 GLU- 45 4.00 +/- 0.60 44.521% * 51.0918% (0.83 4.12 26.54) = 46.272% kept HN LYS+ 55 - HB2 GLU- 45 14.38 +/- 2.33 0.085% * 0.1146% (0.39 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 GLU- 45 14.08 +/- 2.25 0.057% * 0.1177% (0.40 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 45 19.74 +/- 3.91 0.017% * 0.2047% (0.69 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 45 20.06 +/- 3.77 0.016% * 0.2102% (0.71 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 45 23.49 +/- 4.62 0.003% * 0.2467% (0.83 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 45 23.79 +/- 4.42 0.002% * 0.2533% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 30 chemical-shift based assignments, quality = 0.662, support = 2.24, residual support = 8.03: HA ALA 42 - HB2 GLU- 45 4.31 +/- 1.61 38.133% * 5.7404% (0.66 1.00 2.48 10.27) = 41.362% kept HA ALA 42 - HB3 GLU- 45 4.70 +/- 1.50 17.301% * 6.0255% (0.67 1.00 2.53 10.27) = 19.698% kept T HA SER 49 - HB2 GLU- 45 7.42 +/- 1.75 1.348% * 48.1460% (0.86 10.00 1.59 1.06) = 12.265% kept HB3 SER 49 - HB3 GLU- 45 5.91 +/- 2.65 14.807% * 2.7224% (0.61 1.00 1.27 1.06) = 7.617% kept T HA SER 49 - HB3 GLU- 45 7.01 +/- 1.74 1.363% * 28.4155% (0.88 10.00 0.92 1.06) = 7.317% kept HB3 SER 49 - HB2 GLU- 45 6.37 +/- 2.69 11.041% * 2.7706% (0.59 1.00 1.33 1.06) = 5.780% kept HA LYS+ 44 - HB2 GLU- 45 5.84 +/- 0.48 8.066% * 2.3216% (0.14 1.00 4.86 24.39) = 3.538% kept HA LYS+ 44 - HB3 GLU- 45 6.06 +/- 0.40 5.141% * 2.3068% (0.14 1.00 4.70 24.39) = 2.241% kept T HA PRO 59 - HB2 GLU- 45 12.25 +/- 4.00 1.201% * 0.4164% (0.59 10.00 0.02 0.02) = 0.094% T HA PRO 59 - HB3 GLU- 45 11.76 +/- 4.11 1.053% * 0.4275% (0.61 10.00 0.02 0.02) = 0.085% HA GLU- 56 - HB3 GLU- 45 14.91 +/- 4.21 0.166% * 0.0173% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 45 15.92 +/- 2.83 0.036% * 0.0605% (0.86 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 45 17.98 +/- 3.16 0.027% * 0.0601% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 45 15.30 +/- 4.01 0.091% * 0.0169% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 15.65 +/- 2.64 0.021% * 0.0621% (0.88 1.00 0.02 0.02) = 0.000% HA VAL 73 - HB2 GLU- 45 16.93 +/- 3.19 0.053% * 0.0246% (0.35 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB2 GLU- 45 19.80 +/- 3.75 0.022% * 0.0560% (0.79 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 45 20.11 +/- 3.49 0.020% * 0.0574% (0.81 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 45 18.37 +/- 3.07 0.018% * 0.0617% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 73 - HB3 GLU- 45 17.24 +/- 3.08 0.038% * 0.0252% (0.36 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 24.28 +/- 5.88 0.009% * 0.0228% (0.32 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 45 24.60 +/- 5.87 0.006% * 0.0234% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 18.93 +/- 4.17 0.015% * 0.0082% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 45 24.61 +/- 5.08 0.003% * 0.0440% (0.62 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 45 24.83 +/- 4.95 0.003% * 0.0452% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 19.12 +/- 3.99 0.014% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 27.49 +/- 5.14 0.001% * 0.0403% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 27.33 +/- 5.38 0.001% * 0.0392% (0.56 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 26.97 +/- 5.45 0.002% * 0.0173% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 26.79 +/- 5.57 0.002% * 0.0169% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.503, support = 4.56, residual support = 22.6: HA LYS+ 44 - HB2 GLU- 45 5.84 +/- 0.48 43.226% * 34.7826% (0.50 1.00 4.86 24.39) = 51.661% kept HA LYS+ 44 - HB3 GLU- 45 6.06 +/- 0.40 34.451% * 34.5608% (0.52 1.00 4.70 24.39) = 40.911% kept HA ILE 48 - HB3 GLU- 45 7.40 +/- 0.95 11.781% * 11.1284% (0.43 1.00 1.81 0.02) = 4.505% kept HA ILE 48 - HB2 GLU- 45 7.71 +/- 1.04 9.986% * 8.4918% (0.42 1.00 1.42 0.02) = 2.914% kept T HB3 SER 88 - HB3 GLU- 45 22.08 +/- 4.37 0.031% * 2.0975% (0.74 10.00 0.02 0.02) = 0.002% T HB3 SER 88 - HB2 GLU- 45 21.83 +/- 4.59 0.031% * 2.0432% (0.72 10.00 0.02 0.02) = 0.002% T HD3 PRO 86 - HB2 GLU- 45 22.11 +/- 3.60 0.019% * 2.4245% (0.85 10.00 0.02 0.02) = 0.002% T HD3 PRO 86 - HB3 GLU- 45 22.41 +/- 3.28 0.016% * 2.4889% (0.87 10.00 0.02 0.02) = 0.001% HA ASN 89 - HB2 GLU- 45 19.80 +/- 3.75 0.056% * 0.2197% (0.77 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 45 20.11 +/- 3.49 0.052% * 0.2255% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 20.93 +/- 4.68 0.118% * 0.0545% (0.19 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 45 21.26 +/- 4.47 0.091% * 0.0559% (0.20 1.00 0.02 0.02) = 0.000% T HD2 PRO 116 - HB2 GLU- 45 25.00 +/- 4.90 0.012% * 0.3774% (0.13 10.00 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 45 25.35 +/- 4.85 0.011% * 0.3875% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 45 24.22 +/- 5.32 0.019% * 0.1776% (0.62 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB3 GLU- 45 24.50 +/- 5.13 0.017% * 0.1823% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 45 20.94 +/- 4.03 0.029% * 0.1006% (0.35 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 45 21.21 +/- 3.63 0.024% * 0.1032% (0.36 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 GLU- 45 26.58 +/- 5.84 0.016% * 0.0484% (0.17 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 GLU- 45 26.78 +/- 6.03 0.014% * 0.0497% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 18 chemical-shift based assignments, quality = 0.371, support = 2.48, residual support = 8.46: HA SER 49 - HB2 GLU- 50 4.95 +/- 0.45 50.973% * 69.3978% (0.42 2.52 8.47) = 81.681% kept HB3 SER 49 - HB2 GLU- 50 5.48 +/- 0.67 32.344% * 24.3889% (0.16 2.32 8.47) = 18.215% kept HA PRO 59 - HB2 GLU- 50 12.58 +/- 3.31 2.008% * 0.7506% (0.57 0.02 0.02) = 0.035% HA GLU- 56 - HB2 GLU- 50 12.76 +/- 3.48 1.708% * 0.5202% (0.40 0.02 0.02) = 0.021% HA ALA 42 - HB2 GLU- 50 10.16 +/- 2.60 2.807% * 0.2583% (0.20 0.02 0.02) = 0.017% HD3 PRO 59 - HB2 GLU- 50 11.14 +/- 3.04 4.749% * 0.1025% (0.08 0.02 0.02) = 0.011% HA PRO 52 - HB2 GLU- 50 7.77 +/- 0.58 4.151% * 0.1025% (0.08 0.02 0.02) = 0.010% HA GLU- 54 - HB2 GLU- 50 12.54 +/- 1.21 0.248% * 0.6064% (0.46 0.02 0.02) = 0.003% HA GLU- 75 - HB2 GLU- 50 20.81 +/- 4.36 0.358% * 0.3395% (0.26 0.02 0.02) = 0.003% HA ASN 89 - HB2 GLU- 50 20.82 +/- 4.47 0.120% * 0.6919% (0.53 0.02 0.02) = 0.002% HA VAL 65 - HB2 GLU- 50 12.74 +/- 2.13 0.370% * 0.1326% (0.10 0.02 0.02) = 0.001% HA2 GLY 114 - HB2 GLU- 50 24.13 +/- 6.57 0.031% * 0.6064% (0.46 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 50 19.52 +/- 3.09 0.031% * 0.5202% (0.40 0.02 0.02) = 0.000% HA VAL 73 - HB2 GLU- 50 19.64 +/- 3.27 0.041% * 0.3538% (0.27 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 50 26.94 +/- 6.98 0.008% * 0.7423% (0.56 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 50 23.39 +/- 4.75 0.024% * 0.1499% (0.11 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 50 24.50 +/- 5.82 0.013% * 0.2337% (0.18 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 50 22.85 +/- 3.96 0.014% * 0.1025% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 11 chemical-shift based assignments, quality = 0.344, support = 2.69, residual support = 1.62: T HA LYS+ 44 - HB2 GLU- 50 8.12 +/- 2.11 27.660% * 90.2284% (0.37 10.00 2.65 0.97) = 79.706% kept HA ILE 48 - HB2 GLU- 50 5.92 +/- 1.08 71.236% * 8.9186% (0.25 1.00 2.85 4.20) = 20.290% kept HA ASN 89 - HB2 GLU- 50 20.82 +/- 4.47 0.380% * 0.1286% (0.52 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HB2 GLU- 50 22.34 +/- 4.97 0.256% * 0.1404% (0.57 1.00 0.02 0.02) = 0.001% HA VAL 125 - HB2 GLU- 50 26.23 +/- 7.63 0.142% * 0.0802% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 50 22.15 +/- 4.20 0.061% * 0.1183% (0.48 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 50 24.88 +/- 5.59 0.045% * 0.1413% (0.57 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - HB2 GLU- 50 22.94 +/- 4.05 0.061% * 0.0973% (0.40 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 50 23.21 +/- 3.97 0.052% * 0.0582% (0.24 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 50 25.20 +/- 5.42 0.029% * 0.0689% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 50 22.20 +/- 4.14 0.077% * 0.0198% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.31 A, kept. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 3.03, residual support = 13.8: HN THR 39 - HB THR 38 4.01 +/- 0.48 99.627% * 98.3804% (0.35 3.03 13.83) = 99.998% kept HN VAL 73 - HB THR 38 14.68 +/- 3.45 0.197% * 0.7508% (0.41 0.02 0.02) = 0.002% HN VAL 80 - HB THR 38 21.09 +/- 6.10 0.091% * 0.6748% (0.37 0.02 0.02) = 0.001% HN LYS+ 20 - HB THR 38 14.73 +/- 2.99 0.085% * 0.1940% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 8 chemical-shift based assignments, quality = 0.273, support = 1.67, residual support = 6.46: QG2 VAL 94 - HB THR 96 5.58 +/- 1.47 52.995% * 29.0296% (0.27 1.45 8.98) = 49.982% kept QD1 ILE 19 - HB THR 96 7.45 +/- 3.63 30.014% * 42.7300% (0.28 2.00 3.95) = 41.667% kept HG12 ILE 19 - HB THR 96 9.48 +/- 3.97 9.508% * 26.7341% (0.26 1.38 3.95) = 8.259% kept HG2 PRO 59 - HB THR 96 18.26 +/- 5.46 3.807% * 0.4151% (0.28 0.02 0.02) = 0.051% HG LEU 67 - HB THR 96 12.78 +/- 3.63 2.015% * 0.4273% (0.28 0.02 0.02) = 0.028% QG2 ILE 48 - HB THR 96 13.85 +/- 3.04 0.994% * 0.2253% (0.15 0.02 0.02) = 0.007% QG2 ILE 101 - HB THR 96 12.84 +/- 1.65 0.459% * 0.2807% (0.19 0.02 0.02) = 0.004% QG1 VAL 62 - HB THR 96 17.54 +/- 4.11 0.207% * 0.1579% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.10 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 2.33, residual support = 31.3: O HE3 LYS+ 20 - HD3 LYS+ 20 2.65 +/- 0.29 98.284% * 99.6214% (0.65 10.0 2.33 31.31) = 99.998% kept HB3 PHE 21 - HD3 LYS+ 20 7.01 +/- 1.43 1.194% * 0.1233% (0.81 1.0 0.02 19.72) = 0.002% HA1 GLY 58 - HD3 LYS+ 20 14.04 +/- 4.32 0.517% * 0.1249% (0.82 1.0 0.02 0.02) = 0.001% HB3 ASP- 115 - HD3 LYS+ 20 15.53 +/- 2.68 0.005% * 0.1304% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 2.33, residual support = 31.3: O HE3 LYS+ 20 - HD3 LYS+ 20 2.65 +/- 0.29 95.650% * 99.2055% (0.79 10.0 1.00 2.33 31.31) = 99.991% kept T HE3 LYS+ 20 - HD3 LYS+ 113 12.02 +/- 4.01 2.010% * 0.2901% (0.23 1.0 10.00 0.02 0.02) = 0.006% T HB3 ASP- 115 - HD3 LYS+ 113 7.24 +/- 1.89 0.562% * 0.2011% (0.16 1.0 10.00 0.02 0.02) = 0.001% HB3 PHE 21 - HD3 LYS+ 20 7.01 +/- 1.43 0.987% * 0.0868% (0.70 1.0 1.00 0.02 19.72) = 0.001% HA1 GLY 58 - HD3 LYS+ 20 14.04 +/- 4.32 0.498% * 0.0946% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 21 - HD3 LYS+ 113 14.82 +/- 5.96 0.280% * 0.0254% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 15.53 +/- 2.68 0.004% * 0.0688% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 113 21.43 +/- 8.21 0.008% * 0.0277% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3568 (9.53, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.187, support = 2.59, residual support = 6.62: HE1 TRP 51 - HB3 LYS+ 55 4.12 +/- 1.46 98.962% * 98.5565% (0.19 2.59 6.62) = 99.997% kept HE1 TRP 51 - HB2 PRO 116 26.11 +/- 6.10 0.766% * 0.2442% (0.06 0.02 0.02) = 0.002% HE1 TRP 51 - HB VAL 122 27.27 +/- 9.14 0.094% * 0.3880% (0.10 0.02 0.02) = 0.000% HE1 TRP 51 - HB3 MET 118 27.57 +/- 8.13 0.160% * 0.1154% (0.03 0.02 0.02) = 0.000% HE1 TRP 51 - HB3 PRO 35 25.35 +/- 3.77 0.018% * 0.6959% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 3569 (9.53, 1.78, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.209, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 63 11.97 +/- 4.30 86.515% * 32.9260% (0.21 0.02 0.02) = 91.075% kept HE1 TRP 51 - HB2 LYS+ 117 28.11 +/- 6.56 4.109% * 30.0395% (0.19 0.02 0.02) = 3.946% kept HE1 TRP 51 - HB3 LYS+ 117 28.47 +/- 6.45 3.732% * 27.8689% (0.18 0.02 0.02) = 3.325% kept HE1 TRP 51 - HB3 PRO 116 26.00 +/- 6.26 5.644% * 9.1655% (0.06 0.02 0.02) = 1.654% kept Distance limit 5.50 A violated in 19 structures by 5.60 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 8 chemical-shift based assignments, quality = 0.358, support = 3.36, residual support = 20.2: HN GLU- 64 - HB3 LYS+ 63 4.34 +/- 0.48 84.249% * 80.4735% (0.36 3.46 20.71) = 96.325% kept HN THR 61 - HB3 LYS+ 63 6.20 +/- 1.17 15.734% * 16.4371% (0.38 0.66 6.78) = 3.674% kept HN THR 61 - HB3 PRO 116 26.36 +/- 5.17 0.005% * 0.7626% (0.59 0.02 0.02) = 0.000% HN GLU- 64 - HB3 PRO 116 27.19 +/- 4.39 0.003% * 0.7118% (0.55 0.02 0.02) = 0.000% HN THR 61 - HB2 LYS+ 117 28.84 +/- 5.44 0.002% * 0.4260% (0.33 0.02 0.02) = 0.000% HN THR 61 - HB3 LYS+ 117 29.18 +/- 5.69 0.002% * 0.4093% (0.31 0.02 0.02) = 0.000% HN GLU- 64 - HB3 LYS+ 117 30.19 +/- 5.12 0.002% * 0.3820% (0.29 0.02 0.02) = 0.000% HN GLU- 64 - HB2 LYS+ 117 29.87 +/- 4.79 0.002% * 0.3976% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 60 chemical-shift based assignments, quality = 0.15, support = 3.3, residual support = 8.69: O HN VAL 105 - HB2 PRO 104 3.51 +/- 0.94 43.809% * 73.4791% (0.15 10.0 3.42 9.26) = 93.790% kept HN MET 118 - HB3 LYS+ 117 3.75 +/- 1.05 30.649% * 4.2011% (0.14 1.0 1.20 0.02) = 3.751% kept HN MET 118 - HB2 LYS+ 117 3.96 +/- 0.89 14.821% * 4.0518% (0.12 1.0 1.37 0.02) = 1.750% kept HN THR 106 - HB2 PRO 104 6.20 +/- 0.87 1.748% * 13.4797% (0.19 1.0 2.87 0.80) = 0.687% kept HN GLY 58 - HB3 PRO 59 6.47 +/- 0.57 1.015% * 0.1822% (0.37 1.0 0.02 0.74) = 0.005% HN GLY 58 - HB2 PRO 59 6.59 +/- 0.69 0.706% * 0.1951% (0.40 1.0 0.02 0.74) = 0.004% HN VAL 94 - HB2 PRO 104 11.70 +/- 3.72 1.405% * 0.0801% (0.16 1.0 0.02 0.02) = 0.003% HN SER 49 - HB3 LYS+ 63 9.59 +/- 3.30 1.567% * 0.0398% (0.08 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB3 LYS+ 63 9.87 +/- 3.29 1.404% * 0.0420% (0.09 1.0 0.02 0.49) = 0.002% HN LEU 67 - HB3 PRO 59 12.19 +/- 3.76 0.162% * 0.1809% (0.37 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 PRO 59 10.79 +/- 2.14 0.152% * 0.1727% (0.35 1.0 0.02 0.02) = 0.001% HN MET 118 - HB2 PRO 104 10.90 +/- 2.76 0.123% * 0.1783% (0.36 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 PRO 59 12.06 +/- 3.61 0.104% * 0.1938% (0.40 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB2 PRO 104 11.25 +/- 2.86 0.230% * 0.0801% (0.16 1.0 0.02 0.02) = 0.001% HN SER 49 - HB2 PRO 59 10.75 +/- 2.20 0.099% * 0.1850% (0.38 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB2 LYS+ 117 7.57 +/- 1.17 0.383% * 0.0267% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 117 7.96 +/- 1.25 0.321% * 0.0314% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 104 15.07 +/- 3.46 0.047% * 0.1772% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 PRO 59 11.60 +/- 3.35 0.160% * 0.0406% (0.08 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 LYS+ 117 12.46 +/- 3.26 0.175% * 0.0313% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 63 11.42 +/- 2.94 0.409% * 0.0094% (0.02 1.0 0.02 0.44) = 0.000% HN GLU- 45 - HB2 PRO 59 11.69 +/- 3.12 0.083% * 0.0435% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 117 12.67 +/- 3.22 0.091% * 0.0369% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 63 11.30 +/- 1.53 0.065% * 0.0417% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 LYS+ 117 12.49 +/- 3.15 0.100% * 0.0244% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 117 12.81 +/- 3.37 0.056% * 0.0288% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 PRO 59 24.54 +/- 7.92 0.012% * 0.0818% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 59 25.70 +/- 7.65 0.005% * 0.1938% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 117 19.80 +/- 4.43 0.026% * 0.0314% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 59 24.69 +/- 8.12 0.009% * 0.0877% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 59 25.68 +/- 7.35 0.004% * 0.1809% (0.37 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 PRO 59 23.46 +/- 7.14 0.005% * 0.0960% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 117 16.49 +/- 4.09 0.008% * 0.0589% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 LYS+ 117 19.52 +/- 4.01 0.016% * 0.0267% (0.05 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB2 PRO 104 18.96 +/- 3.31 0.002% * 0.1772% (0.36 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 PRO 59 23.75 +/- 7.23 0.004% * 0.1029% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 117 16.96 +/- 3.75 0.005% * 0.0695% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HB2 PRO 104 21.34 +/- 3.89 0.002% * 0.1691% (0.35 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 PRO 59 22.35 +/- 6.23 0.003% * 0.0804% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 PRO 59 22.17 +/- 6.09 0.003% * 0.0751% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB2 PRO 104 22.73 +/- 5.01 0.001% * 0.1783% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB2 PRO 104 20.05 +/- 3.79 0.004% * 0.0398% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 59 21.05 +/- 4.73 0.001% * 0.0877% (0.18 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 PRO 59 27.30 +/- 7.26 0.000% * 0.1822% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 PRO 59 21.08 +/- 4.49 0.001% * 0.0818% (0.17 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 PRO 59 27.54 +/- 7.46 0.000% * 0.1951% (0.40 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 117 26.29 +/- 4.80 0.000% * 0.0695% (0.14 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB2 LYS+ 117 25.90 +/- 4.54 0.000% * 0.0589% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 28.44 +/- 6.18 0.001% * 0.0417% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 23.76 +/- 3.17 0.001% * 0.0189% (0.04 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 63 27.30 +/- 5.04 0.001% * 0.0221% (0.05 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB2 LYS+ 117 28.57 +/- 6.26 0.000% * 0.0593% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 117 28.92 +/- 6.24 0.000% * 0.0700% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 117 28.27 +/- 3.10 0.000% * 0.0663% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HB2 LYS+ 117 27.78 +/- 3.19 0.000% * 0.0562% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 63 26.00 +/- 4.41 0.001% * 0.0173% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 63 27.82 +/- 4.86 0.000% * 0.0189% (0.04 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 63 31.06 +/- 3.99 0.000% * 0.0420% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 117 27.59 +/- 3.74 0.000% * 0.0156% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB2 LYS+ 117 27.09 +/- 3.81 0.000% * 0.0132% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3573 (8.42, 1.82, 32.48 ppm): 28 chemical-shift based assignments, quality = 0.193, support = 0.364, residual support = 0.119: HN CYS 123 - HB2 PRO 104 12.06 +/- 4.58 17.559% * 16.7471% (0.13 0.50 0.26) = 41.998% kept HN CYS 123 - HB3 LYS+ 117 11.90 +/- 3.60 6.464% * 27.5958% (0.29 0.35 0.02) = 25.476% kept HN ARG+ 53 - HB3 PRO 59 11.83 +/- 3.09 8.304% * 14.8845% (0.20 0.28 0.02) = 17.653% kept HN CYS 123 - HB3 PRO 116 13.35 +/- 3.40 2.189% * 15.4307% (0.27 0.22 0.02) = 4.824% kept HN GLU- 75 - HB2 PRO 104 12.16 +/- 3.80 9.462% * 2.6162% (0.13 0.08 0.02) = 3.535% kept HN ARG+ 53 - HB3 LYS+ 63 11.92 +/- 3.86 13.034% * 1.1378% (0.21 0.02 0.02) = 2.118% kept HN CYS 123 - HB2 LYS+ 117 12.01 +/- 3.71 8.864% * 1.4137% (0.27 0.02 0.02) = 1.790% kept HN ARG+ 53 - HB2 PRO 59 12.06 +/- 2.93 6.105% * 1.3510% (0.25 0.02 0.02) = 1.178% kept HN LEU 74 - HB2 PRO 104 10.95 +/- 3.61 20.617% * 0.1654% (0.03 0.02 0.02) = 0.487% HN GLU- 75 - HB3 PRO 116 14.79 +/- 3.34 1.266% * 1.4185% (0.27 0.02 0.02) = 0.256% HN GLU- 75 - HB2 PRO 59 19.87 +/- 5.42 0.652% * 1.3968% (0.26 0.02 0.02) = 0.130% HN GLU- 75 - HB3 PRO 59 19.84 +/- 5.20 0.797% * 1.1084% (0.21 0.02 0.02) = 0.126% HN LEU 74 - HB3 PRO 116 14.58 +/- 3.09 1.106% * 0.3521% (0.07 0.02 0.02) = 0.056% HN GLU- 75 - HB3 LYS+ 117 18.65 +/- 3.45 0.242% * 1.5624% (0.29 0.02 0.02) = 0.054% HN GLU- 75 - HB2 LYS+ 117 18.21 +/- 3.50 0.267% * 1.4137% (0.27 0.02 0.02) = 0.054% HN CYS 123 - HB3 PRO 59 26.63 +/- 7.99 0.263% * 1.1084% (0.21 0.02 0.02) = 0.042% HN CYS 123 - HB2 PRO 59 26.89 +/- 8.05 0.195% * 1.3968% (0.26 0.02 0.02) = 0.039% HN LEU 74 - HB3 PRO 59 19.25 +/- 4.55 0.974% * 0.2752% (0.05 0.02 0.02) = 0.038% HN LEU 74 - HB2 PRO 59 19.28 +/- 4.74 0.647% * 0.3467% (0.07 0.02 0.02) = 0.032% HN GLU- 75 - HB3 LYS+ 63 22.22 +/- 4.71 0.124% * 1.1764% (0.22 0.02 0.02) = 0.021% HN ARG+ 53 - HB3 PRO 116 28.15 +/- 5.45 0.104% * 1.3720% (0.26 0.02 0.02) = 0.020% HN ARG+ 53 - HB2 LYS+ 117 30.27 +/- 6.02 0.099% * 1.3673% (0.26 0.02 0.02) = 0.019% HN ARG+ 53 - HB3 LYS+ 117 30.65 +/- 5.87 0.075% * 1.5111% (0.29 0.02 0.02) = 0.016% HN LEU 74 - HB2 LYS+ 117 17.99 +/- 3.16 0.216% * 0.3509% (0.07 0.02 0.02) = 0.011% HN LEU 74 - HB3 LYS+ 117 18.41 +/- 3.29 0.191% * 0.3878% (0.07 0.02 0.02) = 0.011% HN ARG+ 53 - HB2 PRO 104 24.79 +/- 5.00 0.072% * 0.6446% (0.12 0.02 0.02) = 0.007% HN CYS 123 - HB3 LYS+ 63 30.86 +/- 6.38 0.022% * 1.1764% (0.22 0.02 0.02) = 0.004% HN LEU 74 - HB3 LYS+ 63 21.82 +/- 3.70 0.087% * 0.2920% (0.06 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 9 structures by 1.30 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3574 (4.28, 1.43, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3575 (4.68, 1.95, 32.81 ppm): 28 chemical-shift based assignments, quality = 0.184, support = 0.802, residual support = 1.68: HA ASP- 36 - HB3 PRO 35 5.67 +/- 0.29 51.176% * 26.6457% (0.12 1.00 2.23) = 74.873% kept HA LYS+ 120 - HB VAL 122 7.31 +/- 1.22 16.553% * 15.0560% (0.30 0.24 0.02) = 13.684% kept HA ASN 119 - HB VAL 122 9.45 +/- 2.17 8.614% * 13.0381% (0.55 0.11 0.02) = 6.167% kept HA THR 61 - HB3 LYS+ 55 10.71 +/- 1.95 3.142% * 16.0602% (0.57 0.13 0.02) = 2.770% kept HA ASN 89 - HB2 PRO 116 9.05 +/- 1.81 7.435% * 5.2174% (0.05 0.50 0.02) = 2.130% kept HA ASN 89 - HB VAL 122 13.66 +/- 3.19 2.158% * 0.9665% (0.23 0.02 0.02) = 0.115% HA LYS+ 120 - HB2 PRO 116 10.67 +/- 2.26 6.079% * 0.2761% (0.06 0.02 0.02) = 0.092% HA ASN 119 - HB2 PRO 116 9.69 +/- 1.17 2.154% * 0.5087% (0.12 0.02 0.02) = 0.060% HA TYR 83 - HB2 PRO 116 11.71 +/- 2.13 1.114% * 0.5475% (0.13 0.02 0.02) = 0.033% HA TYR 83 - HB3 PRO 35 19.04 +/- 5.31 0.418% * 0.9775% (0.23 0.02 0.02) = 0.022% HA TYR 83 - HB VAL 122 18.91 +/- 3.84 0.109% * 2.5173% (0.59 0.02 0.02) = 0.015% HA ASP- 36 - HB VAL 122 28.95 +/- 7.59 0.125% * 1.3723% (0.32 0.02 0.02) = 0.009% HA LYS+ 20 - HB3 LYS+ 55 16.62 +/- 2.73 0.281% * 0.6069% (0.14 0.02 0.02) = 0.009% HA ASN 119 - HB3 LYS+ 55 30.28 +/- 8.41 0.021% * 2.7501% (0.64 0.02 0.02) = 0.003% HA TYR 83 - HB3 LYS+ 55 25.50 +/- 4.58 0.016% * 2.9594% (0.69 0.02 0.02) = 0.003% HA LYS+ 20 - HB VAL 122 18.89 +/- 4.34 0.091% * 0.5162% (0.12 0.02 0.02) = 0.003% HA LYS+ 120 - HB3 LYS+ 55 29.72 +/- 8.72 0.021% * 1.4926% (0.35 0.02 0.02) = 0.002% HA ASN 89 - HB3 LYS+ 55 23.60 +/- 4.05 0.023% * 1.1363% (0.27 0.02 0.02) = 0.001% HA ASP- 36 - HB2 PRO 116 25.48 +/- 5.52 0.076% * 0.2985% (0.07 0.02 0.02) = 0.001% HA ASN 89 - HB3 PRO 35 18.67 +/- 3.14 0.059% * 0.3753% (0.09 0.02 0.02) = 0.001% HA LYS+ 20 - HB2 PRO 116 15.36 +/- 2.67 0.191% * 0.1123% (0.03 0.02 0.02) = 0.001% HA THR 61 - HB3 PRO 35 22.91 +/- 4.05 0.023% * 0.8111% (0.19 0.02 0.02) = 0.001% HA THR 61 - HB VAL 122 28.20 +/- 7.09 0.008% * 2.0886% (0.49 0.02 0.02) = 0.001% HA LYS+ 20 - HB3 PRO 35 17.14 +/- 2.13 0.087% * 0.2005% (0.05 0.02 0.02) = 0.001% HA ASP- 36 - HB3 LYS+ 55 27.34 +/- 3.20 0.006% * 1.6134% (0.38 0.02 0.02) = 0.000% HA ASN 119 - HB3 PRO 35 29.96 +/- 5.78 0.006% * 0.9084% (0.21 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 PRO 35 28.87 +/- 6.19 0.009% * 0.4930% (0.12 0.02 0.02) = 0.000% HA THR 61 - HB2 PRO 116 26.60 +/- 4.89 0.007% * 0.4542% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 3576 (3.85, 1.95, 32.81 ppm): 44 chemical-shift based assignments, quality = 0.0365, support = 2.24, residual support = 8.27: O HD2 PRO 116 - HB2 PRO 116 3.96 +/- 0.21 58.408% * 42.2555% (0.03 10.0 1.00 2.31 8.23) = 92.104% kept HD3 PRO 86 - HB2 PRO 116 6.12 +/- 1.04 5.405% * 19.5684% (0.15 1.0 1.00 1.90 12.72) = 3.947% kept HA VAL 87 - HB2 PRO 116 6.25 +/- 1.50 11.228% * 5.1344% (0.12 1.0 1.00 0.60 0.02) = 2.151% kept HD2 PRO 86 - HB2 PRO 116 6.10 +/- 1.49 12.860% * 3.1286% (0.02 1.0 1.00 1.90 12.72) = 1.501% kept HA ASN 89 - HB2 PRO 116 9.05 +/- 1.81 0.913% * 4.7697% (0.14 1.0 1.00 0.50 0.02) = 0.162% HB3 SER 88 - HB2 PRO 116 8.25 +/- 2.39 6.522% * 0.1915% (0.14 1.0 1.00 0.02 0.02) = 0.047% HB3 SER 88 - HB VAL 122 12.72 +/- 4.41 0.545% * 0.7300% (0.52 1.0 1.00 0.02 0.02) = 0.015% HD3 PRO 86 - HB VAL 122 13.66 +/- 3.47 0.484% * 0.7855% (0.56 1.0 1.00 0.02 0.02) = 0.014% T HA LYS+ 44 - HB3 LYS+ 55 14.10 +/- 2.50 0.061% * 6.2269% (0.44 1.0 10.00 0.02 0.02) = 0.014% HA ILE 48 - HB3 LYS+ 55 10.07 +/- 2.41 0.711% * 0.5025% (0.36 1.0 1.00 0.02 0.02) = 0.013% HA ASN 89 - HB VAL 122 13.66 +/- 3.19 0.467% * 0.7325% (0.52 1.0 1.00 0.02 0.02) = 0.013% HA VAL 87 - HB VAL 122 13.24 +/- 4.17 0.257% * 0.6518% (0.46 1.0 1.00 0.02 0.02) = 0.006% HB2 SER 85 - HB2 PRO 116 8.52 +/- 1.30 0.650% * 0.1039% (0.07 1.0 1.00 0.02 0.02) = 0.003% HA VAL 125 - HB VAL 122 9.93 +/- 0.87 0.287% * 0.2030% (0.14 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - HB VAL 122 14.40 +/- 3.56 0.264% * 0.1256% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - HB3 LYS+ 55 27.10 +/- 5.81 0.032% * 0.8384% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HB VAL 122 14.60 +/- 3.76 0.066% * 0.3962% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 92 - HB2 PRO 116 13.04 +/- 3.57 0.489% * 0.0374% (0.03 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HB VAL 122 14.14 +/- 3.38 0.092% * 0.1611% (0.11 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 44 - HB VAL 122 26.11 +/- 5.53 0.003% * 4.8408% (0.34 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 LYS+ 55 24.73 +/- 4.99 0.012% * 0.9390% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 35 16.39 +/- 2.50 0.021% * 0.2462% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - HB3 LYS+ 55 25.34 +/- 4.41 0.004% * 1.0104% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 55 23.60 +/- 4.05 0.004% * 0.9423% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB3 PRO 35 22.76 +/- 4.74 0.011% * 0.3315% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB VAL 122 17.22 +/- 3.66 0.025% * 0.1425% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB3 PRO 35 18.67 +/- 3.14 0.009% * 0.3726% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 116 15.41 +/- 4.34 0.065% * 0.0532% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - HB3 PRO 35 20.54 +/- 4.02 0.009% * 0.3996% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 PRO 116 23.34 +/- 3.49 0.002% * 1.2699% (0.09 1.0 10.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 PRO 35 19.58 +/- 4.54 0.013% * 0.2015% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 LYS+ 55 26.60 +/- 7.21 0.011% * 0.2072% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 PRO 35 20.63 +/- 3.84 0.005% * 0.3713% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 LYS+ 55 24.71 +/- 4.16 0.003% * 0.5096% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 PRO 35 17.65 +/- 3.26 0.021% * 0.0725% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 LYS+ 55 26.81 +/- 7.36 0.004% * 0.2611% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 PRO 35 20.66 +/- 4.46 0.015% * 0.0639% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 35 20.65 +/- 2.30 0.003% * 0.1987% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 122 27.19 +/- 5.89 0.001% * 0.3906% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 PRO 35 25.08 +/- 4.89 0.006% * 0.0819% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 LYS+ 55 25.56 +/- 4.40 0.003% * 0.1615% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB3 PRO 35 26.52 +/- 7.04 0.003% * 0.1032% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 116 24.58 +/- 4.17 0.002% * 0.1025% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 26.77 +/- 4.24 0.001% * 0.1834% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3577 (8.27, 2.26, 32.16 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 0.642, residual support = 6.28: HN ASN 89 - HB2 PRO 86 6.48 +/- 1.60 36.835% * 38.7527% (0.18 0.54 10.03) = 61.024% kept HN ASP- 115 - HB2 PRO 86 8.07 +/- 1.93 19.047% * 28.8004% (0.08 0.89 0.20) = 23.451% kept HN THR 106 - HG3 MET 118 10.17 +/- 4.52 13.930% * 20.4492% (0.07 0.75 0.88) = 12.178% kept HN ALA 91 - HB2 PRO 86 9.81 +/- 2.34 8.959% * 6.8630% (0.05 0.34 0.02) = 2.629% kept HN ASP- 115 - HG3 MET 118 8.83 +/- 2.03 11.962% * 0.6514% (0.08 0.02 0.02) = 0.333% HN ASN 89 - HG3 MET 118 11.23 +/- 2.69 3.803% * 1.4401% (0.18 0.02 0.02) = 0.234% HN ASP- 28 - HB2 PRO 86 19.11 +/- 5.23 1.434% * 1.0443% (0.13 0.02 0.02) = 0.064% HN THR 106 - HB2 PRO 86 11.86 +/- 2.62 2.694% * 0.5398% (0.07 0.02 0.02) = 0.062% HN ALA 91 - HG3 MET 118 15.16 +/- 3.69 1.248% * 0.4040% (0.05 0.02 0.02) = 0.022% HN ASP- 28 - HG3 MET 118 22.11 +/- 6.34 0.086% * 1.0551% (0.13 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 5 structures by 0.45 A, kept. Peak 3578 (0.72, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3579 (0.91, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3580 (2.07, 2.06, 32.18 ppm): 11 chemical-shift based assignments, quality = 0.035, support = 0.94, residual support = 4.5: HA1 GLY 58 - HB VAL 62 9.60 +/- 2.46 20.317% * 54.3600% (0.02 1.44 7.83) = 56.406% kept HB VAL 65 - HB VAL 62 8.99 +/- 2.26 38.385% * 18.4883% (0.03 0.35 0.13) = 36.246% kept HG3 ARG+ 53 - HB VAL 62 11.59 +/- 5.46 26.272% * 4.4233% (0.14 0.02 0.02) = 5.935% kept HB2 GLU- 45 - HB VAL 62 10.49 +/- 3.61 9.619% * 1.3323% (0.04 0.02 5.36) = 0.655% kept HB2 LEU 43 - HB VAL 62 13.60 +/- 2.70 4.155% * 2.5210% (0.08 0.02 0.02) = 0.535% kept HB3 GLU- 75 - HB VAL 62 22.48 +/- 4.36 0.497% * 4.4535% (0.14 0.02 0.02) = 0.113% HD3 LYS+ 110 - HB VAL 62 25.27 +/- 5.52 0.356% * 3.2914% (0.11 0.02 0.02) = 0.060% HB2 LYS+ 110 - HB VAL 62 26.07 +/- 5.36 0.160% * 2.9063% (0.09 0.02 0.02) = 0.024% HB VAL 125 - HB VAL 62 27.93 +/- 8.15 0.107% * 2.3324% (0.07 0.02 0.02) = 0.013% HB3 LYS+ 120 - HB VAL 62 31.31 +/- 5.69 0.031% * 4.6968% (0.15 0.02 0.02) = 0.007% HB VAL 87 - HB VAL 62 27.46 +/- 4.01 0.100% * 1.1948% (0.04 0.02 0.02) = 0.006% Distance limit 4.21 A violated in 14 structures by 2.13 A, kept. Peak 3581 (0.96, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.0866, support = 3.59, residual support = 47.2: O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.01 98.934% * 99.3357% (0.09 10.0 3.59 47.17) = 99.999% kept HG3 LYS+ 63 - HB VAL 62 5.90 +/- 1.47 0.956% * 0.1341% (0.12 1.0 0.02 33.89) = 0.001% QG2 ILE 29 - HB VAL 62 9.85 +/- 2.56 0.064% * 0.1135% (0.10 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 62 11.96 +/- 3.22 0.039% * 0.0923% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 62 19.49 +/- 4.14 0.005% * 0.1281% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 62 14.63 +/- 2.63 0.002% * 0.1135% (0.10 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 21.96 +/- 4.93 0.000% * 0.0438% (0.04 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 20.34 +/- 2.76 0.000% * 0.0391% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 0.0199, residual support = 0.556: HG3 LYS+ 66 - HB VAL 62 9.87 +/- 2.20 40.871% * 26.8223% (0.12 0.02 0.02) = 46.270% kept HG3 LYS+ 44 - HB VAL 62 10.60 +/- 3.60 38.051% * 26.8223% (0.12 0.02 1.27) = 43.078% kept QD1 ILE 68 - HB VAL 62 12.63 +/- 2.01 7.768% * 15.0178% (0.07 0.02 0.02) = 4.924% kept QG2 VAL 40 - HB VAL 62 13.20 +/- 3.43 8.428% * 8.3526% (0.04 0.02 0.02) = 2.971% kept HG12 ILE 100 - HB VAL 62 17.53 +/- 4.42 3.397% * 16.3048% (0.07 0.02 0.02) = 2.338% kept HG LEU 74 - HB VAL 62 19.49 +/- 4.14 1.484% * 6.6802% (0.03 0.02 0.02) = 0.418% Distance limit 5.50 A violated in 16 structures by 2.35 A, eliminated. Peak unassigned. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.9, residual support = 26.7: O HD2 PRO 104 - HB3 PRO 104 3.83 +/- 0.26 79.555% * 63.4756% (0.22 10.0 3.72 23.41) = 88.974% kept HA ASN 89 - HB3 PRO 104 5.45 +/- 1.13 17.290% * 36.1690% (0.47 1.0 5.35 53.28) = 11.019% kept HD2 PRO 112 - HB3 PRO 104 9.74 +/- 3.20 3.068% * 0.1293% (0.45 1.0 0.02 0.02) = 0.007% HD2 PRO 31 - HB3 PRO 104 13.70 +/- 2.75 0.082% * 0.0352% (0.12 1.0 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 104 21.08 +/- 3.58 0.006% * 0.1909% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 12 chemical-shift based assignments, quality = 0.549, support = 3.27, residual support = 26.8: O HD3 PRO 104 - HB2 PRO 104 3.91 +/- 0.19 73.862% * 67.3162% (0.52 10.0 2.81 23.41) = 88.514% kept HA ASN 89 - HB2 PRO 104 5.47 +/- 1.38 19.980% * 32.2740% (0.74 1.0 6.79 53.28) = 11.480% kept HB3 SER 27 - HB2 PRO 104 18.15 +/- 5.71 2.283% * 0.1178% (0.92 1.0 0.02 0.02) = 0.005% HD3 PRO 104 - HB VAL 73 10.60 +/- 3.07 2.208% * 0.0197% (0.15 1.0 0.02 0.35) = 0.001% HA ASN 89 - HB VAL 73 9.04 +/- 2.07 1.418% * 0.0279% (0.22 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 73 17.81 +/- 4.12 0.063% * 0.0346% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 104 20.77 +/- 3.83 0.009% * 0.1028% (0.80 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB2 PRO 104 17.92 +/- 3.87 0.025% * 0.0331% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB VAL 73 12.88 +/- 2.39 0.085% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 104 19.10 +/- 4.01 0.023% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 73 18.45 +/- 2.53 0.009% * 0.0301% (0.23 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 73 15.32 +/- 2.80 0.035% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3603 (1.96, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3604 (2.36, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3605 (2.32, 2.32, 32.16 ppm): 2 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.68) kept HB2 PRO 86 - HB2 PRO 86 (0.09) kept Peak 3606 (1.96, 1.95, 32.25 ppm): 1 diagonal assignment: HB2 PRO 116 - HB2 PRO 116 (0.13) kept Peak 3607 (1.96, 2.32, 32.25 ppm): 20 chemical-shift based assignments, quality = 0.416, support = 3.13, residual support = 12.7: T HB2 PRO 116 - HB3 PRO 86 4.04 +/- 0.81 21.016% * 49.8385% (0.30 10.00 3.05 12.72) = 46.470% kept HG3 PRO 116 - HB3 PRO 86 3.88 +/- 0.80 29.809% * 18.2738% (0.89 1.00 2.50 12.72) = 24.167% kept T HB2 PRO 116 - HB2 PRO 86 4.11 +/- 0.77 22.426% * 22.1711% (0.14 10.00 4.16 12.72) = 22.060% kept HG3 PRO 116 - HB2 PRO 86 4.08 +/- 0.77 19.145% * 8.5795% (0.40 1.00 2.64 12.72) = 7.287% kept HG3 PRO 104 - HB2 PRO 86 8.73 +/- 2.56 5.335% * 0.0342% (0.21 1.00 0.02 0.02) = 0.008% HG3 PRO 104 - HB3 PRO 86 8.80 +/- 2.44 0.918% * 0.0769% (0.47 1.00 0.02 0.02) = 0.003% HB VAL 122 - HB3 PRO 86 13.95 +/- 3.79 0.421% * 0.1432% (0.88 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 PRO 86 10.74 +/- 3.57 0.375% * 0.0601% (0.37 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 PRO 86 13.81 +/- 3.49 0.160% * 0.0637% (0.39 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 10.95 +/- 3.52 0.301% * 0.0267% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 14.91 +/- 3.30 0.022% * 0.1410% (0.86 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 15.51 +/- 3.25 0.019% * 0.1267% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 15.51 +/- 3.05 0.017% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 15.28 +/- 2.28 0.008% * 0.0945% (0.58 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 15.11 +/- 3.05 0.011% * 0.0627% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PRO 86 15.38 +/- 2.08 0.008% * 0.0420% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB3 PRO 86 18.95 +/- 3.52 0.004% * 0.0225% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 27.31 +/- 5.37 0.001% * 0.1220% (0.75 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 27.21 +/- 5.28 0.001% * 0.0543% (0.33 1.00 0.02 0.02) = 0.000% HB ILE 29 - HB2 PRO 86 18.82 +/- 3.39 0.004% * 0.0100% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 5.57, residual support = 32.1: HN THR 79 - HB2 LYS+ 78 2.50 +/- 0.48 99.997% * 99.6608% (0.67 5.57 32.13) = 100.000% kept HN GLY 30 - HB2 LYS+ 78 17.92 +/- 3.92 0.003% * 0.3392% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 5.65, residual support = 36.3: O HN LYS+ 78 - HB2 LYS+ 78 2.70 +/- 0.50 99.991% * 99.8664% (0.63 10.0 5.65 36.33) = 100.000% kept HN VAL 65 - HB2 LYS+ 78 23.32 +/- 6.01 0.005% * 0.0278% (0.18 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 26.40 +/- 6.49 0.003% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 24.07 +/- 5.08 0.001% * 0.0586% (0.37 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 LYS+ 78 24.27 +/- 4.22 0.001% * 0.0278% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 0.863, residual support = 2.58: T QE TYR 83 - HB2 LYS+ 78 6.22 +/- 2.85 100.000% *100.0000% (0.20 10.00 0.86 2.58) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 1.63 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.54, support = 1.72, residual support = 32.1: HA THR 79 - HB2 LYS+ 78 5.00 +/- 0.32 84.553% * 96.5753% (0.54 1.72 32.13) = 99.839% kept HA LYS+ 72 - HB2 LYS+ 78 11.44 +/- 3.78 10.239% * 1.1230% (0.54 0.02 0.02) = 0.141% HA VAL 73 - HB2 LYS+ 78 10.56 +/- 3.19 4.591% * 0.2415% (0.12 0.02 0.02) = 0.014% HA LEU 17 - HB2 LYS+ 78 14.17 +/- 3.58 0.372% * 1.0670% (0.51 0.02 0.02) = 0.005% HA ASN 89 - HB2 LYS+ 78 14.64 +/- 2.48 0.223% * 0.7665% (0.37 0.02 0.02) = 0.002% HA ASP- 25 - HB2 LYS+ 78 25.38 +/- 5.59 0.022% * 0.2267% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.395, support = 2.34, residual support = 9.98: HE22 GLN 102 - HG3 MET 126 11.74 +/- 8.21 41.584% * 93.2072% (0.42 2.44 10.70) = 92.552% kept HE22 GLN 102 - HB2 LYS+ 113 8.42 +/- 5.41 50.580% * 6.1539% (0.07 1.02 1.06) = 7.433% kept QE PHE 34 - HG3 MET 126 16.94 +/- 6.14 1.527% * 0.1840% (0.10 0.02 0.02) = 0.007% HZ PHE 34 - HG3 MET 126 18.76 +/- 7.08 0.808% * 0.1840% (0.10 0.02 0.02) = 0.004% HZ2 TRP 51 - HG3 MET 126 23.38 +/- 6.78 0.398% * 0.1840% (0.10 0.02 0.02) = 0.002% QE PHE 34 - HB2 LYS+ 113 13.95 +/- 3.38 1.985% * 0.0290% (0.02 0.02 0.02) = 0.001% HZ2 TRP 51 - HB2 LYS+ 113 20.27 +/- 8.59 1.962% * 0.0290% (0.02 0.02 0.02) = 0.001% HZ PHE 34 - HB2 LYS+ 113 15.14 +/- 3.76 1.157% * 0.0290% (0.02 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.67 A, kept. Peak 3615 (8.19, 2.24, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.294, support = 0.0199, residual support = 0.0199: HN ASN 119 - HG3 MET 126 15.42 +/- 4.17 7.281% * 20.7046% (0.44 0.02 0.02) = 23.547% kept HN LYS+ 120 - HG3 MET 126 14.39 +/- 3.55 7.594% * 19.8046% (0.42 0.02 0.02) = 23.493% kept HN LYS+ 117 - HB2 LYS+ 113 9.47 +/- 1.31 41.207% * 2.1847% (0.05 0.02 0.02) = 14.062% kept HN LYS+ 117 - HG3 MET 126 15.31 +/- 4.20 6.391% * 13.8787% (0.30 0.02 0.02) = 13.854% kept HN ALA 33 - HG3 MET 126 20.17 +/- 6.79 2.879% * 18.6098% (0.40 0.02 0.02) = 8.369% kept HN LYS+ 120 - HB2 LYS+ 113 13.25 +/- 3.22 11.948% * 3.1176% (0.07 0.02 0.02) = 5.818% kept HN ASN 119 - HB2 LYS+ 113 12.55 +/- 2.66 10.436% * 3.2592% (0.07 0.02 0.02) = 5.313% kept HN ALA 33 - HB2 LYS+ 113 17.48 +/- 5.15 9.330% * 2.9295% (0.06 0.02 0.02) = 4.269% kept HN GLU- 45 - HG3 MET 126 23.47 +/- 6.13 0.866% * 5.3496% (0.11 0.02 0.02) = 0.724% kept HN SER 41 - HG3 MET 126 25.39 +/- 5.40 0.221% * 8.0519% (0.17 0.02 0.02) = 0.278% HN GLU- 45 - HB2 LYS+ 113 20.72 +/- 5.55 1.417% * 0.8421% (0.02 0.02 0.02) = 0.186% HN SER 41 - HB2 LYS+ 113 23.11 +/- 4.43 0.430% * 1.2675% (0.03 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 16 structures by 2.43 A, eliminated. Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 2.04, residual support = 32.9: O HE22 GLN 102 - HG3 GLN 102 3.20 +/- 0.49 96.122% * 99.9277% (0.19 10.0 2.04 32.86) = 99.999% kept HZ PHE 34 - HG3 GLN 102 12.77 +/- 3.27 2.987% * 0.0241% (0.05 1.0 0.02 0.02) = 0.001% QE PHE 34 - HG3 GLN 102 11.81 +/- 2.86 0.877% * 0.0241% (0.05 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 102 17.78 +/- 5.45 0.014% * 0.0241% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3617 (8.19, 2.11, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.166, support = 0.02, residual support = 0.02: HN LYS+ 117 - HG3 GLN 102 11.51 +/- 2.13 41.326% * 16.0635% (0.13 0.02 0.02) = 35.566% kept HN LYS+ 120 - HG3 GLN 102 14.03 +/- 3.61 19.176% * 22.9221% (0.19 0.02 0.02) = 23.549% kept HN ALA 33 - HG3 GLN 102 15.30 +/- 3.86 18.178% * 21.5393% (0.18 0.02 0.02) = 20.977% kept HN ASN 119 - HG3 GLN 102 14.29 +/- 3.41 13.149% * 23.9639% (0.20 0.02 0.02) = 16.881% kept HN GLU- 45 - HG3 GLN 102 17.85 +/- 3.54 6.280% * 6.1917% (0.05 0.02 0.02) = 2.083% kept HN SER 41 - HG3 GLN 102 20.56 +/- 2.86 1.891% * 9.3194% (0.08 0.02 0.02) = 0.944% kept Distance limit 5.50 A violated in 19 structures by 3.84 A, eliminated. Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.151, support = 4.79, residual support = 32.9: HN GLN 102 - HG3 GLN 102 3.76 +/- 0.72 97.103% * 99.4990% (0.15 4.79 32.86) = 99.994% kept HN PHE 21 - HG3 GLN 102 9.83 +/- 2.45 2.134% * 0.2147% (0.08 0.02 0.02) = 0.005% HN ARG+ 22 - HG3 GLN 102 11.42 +/- 3.00 0.694% * 0.1273% (0.05 0.02 0.02) = 0.001% HN THR 96 - HG3 GLN 102 14.59 +/- 2.67 0.068% * 0.1590% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3619 (9.07, 1.85, 34.49 ppm): 4 chemical-shift based assignments, quality = 0.952, support = 1.67, residual support = 7.6: O HN LYS+ 66 - HB2 LYS+ 66 2.81 +/- 0.39 99.981% * 99.8154% (0.95 10.0 1.67 7.60) = 100.000% kept HN GLU- 54 - HB2 LYS+ 66 16.48 +/- 2.35 0.005% * 0.1173% (0.93 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 LYS+ 72 16.62 +/- 3.88 0.013% * 0.0340% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 72 26.68 +/- 3.58 0.000% * 0.0333% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 1.71, residual support = 32.9: O HE21 GLN 102 - HG3 GLN 102 3.72 +/- 0.43 100.000% *100.0000% (0.20 10.0 1.71 32.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3621 (6.66, 2.24, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.209, support = 2.08, residual support = 10.0: HE21 GLN 102 - HG3 MET 126 12.09 +/- 8.06 45.602% * 94.1273% (0.22 2.18 10.70) = 93.073% kept HE21 GLN 102 - HB2 LYS+ 113 8.56 +/- 5.40 54.398% * 5.8727% (0.03 0.86 1.06) = 6.927% kept Distance limit 5.50 A violated in 3 structures by 0.71 A, kept. Peak 3622 (-0.03, 1.85, 33.99 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 1.22, residual support = 3.32: T QD1 LEU 74 - HB3 LYS+ 72 6.38 +/- 1.69 100.000% *100.0000% (0.10 10.00 1.22 3.32) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 1.25 A, kept. Not enough quality. Peak unassigned. Peak 3623 (0.01, 2.21, 34.10 ppm): 3 chemical-shift based assignments, quality = 0.345, support = 0.02, residual support = 0.02: QG2 ILE 19 - HG3 MET 126 13.16 +/- 6.10 17.373% * 50.9746% (0.53 0.02 0.02) = 41.023% kept QG2 ILE 19 - HG2 GLN 102 8.36 +/- 1.90 70.958% * 11.8247% (0.12 0.02 0.02) = 38.868% kept QG2 ILE 19 - HG2 MET 126 13.62 +/- 5.83 11.669% * 37.2007% (0.39 0.02 0.02) = 20.109% kept Distance limit 5.50 A violated in 16 structures by 2.27 A, eliminated. Peak unassigned. Peak 3624 (0.02, 2.28, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3625 (7.53, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3626 (8.25, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3627 (3.68, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3628 (1.67, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3629 (7.76, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.597, support = 5.2, residual support = 31.3: O HN LYS+ 20 - HB3 LYS+ 20 3.35 +/- 0.50 49.532% * 55.4071% (0.65 10.0 5.29 31.31) = 55.982% kept O HN LYS+ 20 - HB2 LYS+ 20 3.35 +/- 0.40 48.530% * 44.4652% (0.52 10.0 5.08 31.31) = 44.018% kept HN VAL 73 - HB2 LYS+ 20 11.21 +/- 2.79 1.323% * 0.0115% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB3 LYS+ 20 11.20 +/- 2.79 0.213% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% HN SER 85 - HB3 LYS+ 20 12.21 +/- 3.13 0.220% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% HN SER 85 - HB2 LYS+ 20 12.10 +/- 3.03 0.163% * 0.0091% (0.11 1.0 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 20 16.43 +/- 2.68 0.005% * 0.0236% (0.28 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 LYS+ 20 17.01 +/- 2.58 0.005% * 0.0215% (0.25 1.0 0.02 0.02) = 0.000% HN THR 39 - HB2 LYS+ 20 16.44 +/- 2.77 0.005% * 0.0189% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB2 LYS+ 20 16.79 +/- 2.57 0.004% * 0.0173% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3635 (4.96, 1.37, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.55, support = 3.29, residual support = 11.1: T HD3 PRO 31 - HB3 LYS+ 20 5.47 +/- 1.08 21.291% * 48.5770% (0.61 10.00 3.39 11.62) = 51.757% kept T HD3 PRO 31 - HB2 LYS+ 20 5.73 +/- 1.22 19.162% * 41.3946% (0.52 10.00 3.39 11.62) = 39.693% kept HA1 GLY 30 - HB3 LYS+ 20 5.25 +/- 1.18 28.089% * 3.6994% (0.37 1.00 2.51 5.62) = 5.200% kept HA1 GLY 30 - HB2 LYS+ 20 5.42 +/- 1.17 22.020% * 2.4767% (0.32 1.00 1.97 5.62) = 2.729% kept HA ASN 89 - HB3 LYS+ 20 8.86 +/- 1.99 4.345% * 2.0079% (0.29 1.00 1.71 1.86) = 0.437% HA ASN 89 - HB2 LYS+ 20 8.93 +/- 2.03 2.151% * 1.6621% (0.25 1.00 1.67 1.86) = 0.179% HA1 GLY 71 - HB3 LYS+ 20 13.24 +/- 3.49 1.124% * 0.0468% (0.59 1.00 0.02 0.02) = 0.003% HA1 GLY 71 - HB2 LYS+ 20 13.33 +/- 3.34 0.487% * 0.0399% (0.50 1.00 0.02 0.02) = 0.001% HB3 SER 69 - HB2 LYS+ 20 12.63 +/- 2.24 0.576% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 SER 69 - HB3 LYS+ 20 12.45 +/- 2.00 0.258% * 0.0140% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB3 LYS+ 20 12.84 +/- 2.06 0.163% * 0.0167% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 LYS+ 20 12.81 +/- 2.05 0.146% * 0.0143% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB2 LYS+ 20 14.63 +/- 2.45 0.104% * 0.0179% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB3 LYS+ 20 14.86 +/- 2.41 0.083% * 0.0210% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): 22 chemical-shift based assignments, quality = 0.518, support = 2.27, residual support = 8.61: HG3 PRO 31 - HB2 LYS+ 20 7.17 +/- 1.56 19.864% * 32.6751% (0.59 1.00 2.35 11.62) = 38.410% kept HG3 PRO 31 - HB3 LYS+ 20 6.75 +/- 1.16 18.725% * 30.1139% (0.70 1.00 1.85 11.62) = 33.370% kept HB ILE 29 - HB3 LYS+ 20 7.35 +/- 1.85 20.978% * 13.8647% (0.22 1.00 2.73 0.96) = 17.212% kept HB ILE 29 - HB2 LYS+ 20 7.48 +/- 1.62 16.167% * 11.1456% (0.18 1.00 2.58 0.96) = 10.663% kept HG3 PRO 104 - HB3 LYS+ 20 9.90 +/- 2.83 8.378% * 0.1014% (0.22 1.00 0.02 0.02) = 0.050% T HB2 PRO 116 - HB3 LYS+ 20 14.61 +/- 2.50 0.449% * 1.8607% (0.40 10.00 0.02 0.02) = 0.049% T HB2 PRO 116 - HB2 LYS+ 20 14.53 +/- 2.63 0.500% * 1.5856% (0.34 10.00 0.02 0.02) = 0.047% HG3 PRO 104 - HB2 LYS+ 20 10.07 +/- 2.96 5.752% * 0.0864% (0.18 1.00 0.02 0.02) = 0.029% T HB3 LYS+ 55 - HB2 LYS+ 20 17.21 +/- 2.83 0.170% * 2.7451% (0.59 10.00 0.02 0.02) = 0.028% HB2 GLU- 75 - HB3 LYS+ 20 13.16 +/- 2.66 1.586% * 0.2851% (0.61 1.00 0.02 0.02) = 0.027% T HB3 LYS+ 55 - HB3 LYS+ 20 17.21 +/- 2.91 0.119% * 3.2215% (0.69 10.00 0.02 0.02) = 0.023% HB2 GLU- 75 - HB2 LYS+ 20 13.02 +/- 2.70 1.468% * 0.2429% (0.52 1.00 0.02 0.02) = 0.021% HG2 PRO 112 - HB2 LYS+ 20 13.73 +/- 3.60 1.521% * 0.1812% (0.39 1.00 0.02 0.02) = 0.016% HG3 PRO 116 - HB2 LYS+ 20 13.98 +/- 2.91 0.879% * 0.2585% (0.55 1.00 0.02 0.02) = 0.013% HG3 PRO 116 - HB3 LYS+ 20 14.10 +/- 2.78 0.742% * 0.3034% (0.65 1.00 0.02 0.02) = 0.013% HG2 PRO 112 - HB3 LYS+ 20 14.07 +/- 3.48 0.959% * 0.2126% (0.45 1.00 0.02 0.02) = 0.012% HB3 GLU- 109 - HB3 LYS+ 20 17.51 +/- 3.46 0.232% * 0.2632% (0.56 1.00 0.02 0.02) = 0.004% HB VAL 122 - HB3 LYS+ 20 17.94 +/- 4.29 0.207% * 0.2745% (0.59 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HB2 LYS+ 20 17.50 +/- 3.80 0.238% * 0.2243% (0.48 1.00 0.02 0.02) = 0.003% HB VAL 122 - HB2 LYS+ 20 18.31 +/- 4.31 0.203% * 0.2339% (0.50 1.00 0.02 0.02) = 0.003% HB3 PRO 35 - HB2 LYS+ 20 18.23 +/- 2.81 0.526% * 0.0554% (0.12 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HB3 LYS+ 20 18.16 +/- 2.68 0.338% * 0.0650% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.36 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 8 chemical-shift based assignments, quality = 0.503, support = 2.17, residual support = 30.1: HE3 LYS+ 20 - HB2 LYS+ 20 4.28 +/- 0.79 49.785% * 27.2951% (0.46 2.47 31.31) = 54.240% kept HE3 LYS+ 20 - HB3 LYS+ 20 4.53 +/- 0.68 36.750% * 24.2583% (0.54 1.87 31.31) = 35.584% kept HB3 PHE 21 - HB3 LYS+ 20 6.54 +/- 0.64 5.771% * 26.9188% (0.67 1.68 19.72) = 6.201% kept HB3 PHE 21 - HB2 LYS+ 20 6.54 +/- 0.60 4.865% * 20.2979% (0.57 1.48 19.72) = 3.941% kept HA1 GLY 58 - HB2 LYS+ 20 14.21 +/- 3.86 1.661% * 0.2769% (0.57 0.02 0.02) = 0.018% HA1 GLY 58 - HB3 LYS+ 20 14.20 +/- 3.73 1.068% * 0.3249% (0.67 0.02 0.02) = 0.014% HB3 ASP- 115 - HB3 LYS+ 20 15.92 +/- 2.98 0.053% * 0.3391% (0.70 0.02 0.02) = 0.001% HB3 ASP- 115 - HB2 LYS+ 20 15.74 +/- 3.22 0.046% * 0.2890% (0.60 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 6.05, residual support = 24.1: HG LEU 74 - HG2 GLU- 18 7.33 +/- 3.14 50.434% * 96.0636% (0.56 6.12 24.37) = 98.755% kept HG3 LYS+ 32 - HG2 GLU- 18 9.76 +/- 3.33 17.361% * 3.1082% (0.54 0.21 0.02) = 1.100% kept QB ALA 33 - HG2 GLU- 18 10.13 +/- 3.32 10.976% * 0.3030% (0.54 0.02 0.02) = 0.068% QG2 THR 96 - HG2 GLU- 18 10.47 +/- 3.08 18.087% * 0.1652% (0.30 0.02 0.02) = 0.061% HD3 LYS+ 111 - HG2 GLU- 18 16.16 +/- 3.28 2.836% * 0.2816% (0.50 0.02 0.02) = 0.016% HG3 PRO 59 - HG2 GLU- 18 19.33 +/- 4.49 0.306% * 0.0783% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 1.37 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 13 chemical-shift based assignments, quality = 0.268, support = 3.64, residual support = 27.0: HG LEU 74 - HG2 GLU- 18 7.33 +/- 3.14 16.967% * 38.3219% (0.22 1.00 6.12 24.37) = 35.177% kept QD2 LEU 17 - HG2 GLU- 18 5.68 +/- 1.30 24.619% * 20.7840% (0.25 1.00 2.87 58.54) = 27.683% kept QG1 VAL 94 - HG2 GLU- 18 6.95 +/- 2.92 22.731% * 22.4720% (0.39 1.00 2.02 8.06) = 27.635% kept QD2 LEU 90 - HG2 GLU- 18 6.80 +/- 1.68 16.983% * 7.8332% (0.19 1.00 1.42 0.30) = 7.197% kept QD1 LEU 90 - HG2 GLU- 18 7.45 +/- 1.84 6.040% * 5.4203% (0.11 1.00 1.69 0.30) = 1.771% kept HB ILE 101 - HG2 GLU- 18 9.74 +/- 3.11 8.736% * 0.9712% (0.30 1.00 0.11 0.73) = 0.459% T QD1 ILE 29 - HG2 GLU- 18 12.12 +/- 2.16 0.325% * 3.1688% (0.55 10.00 0.02 0.02) = 0.056% HG2 LYS+ 113 - HG2 GLU- 18 11.46 +/- 3.41 0.525% * 0.2471% (0.43 1.00 0.02 0.11) = 0.007% QG2 ILE 100 - HG2 GLU- 18 8.93 +/- 2.55 1.976% * 0.0566% (0.10 1.00 0.02 0.02) = 0.006% HG3 LYS+ 113 - HG2 GLU- 18 11.47 +/- 3.47 0.570% * 0.1830% (0.32 1.00 0.02 0.11) = 0.006% QD2 LEU 67 - HG2 GLU- 18 12.27 +/- 2.27 0.430% * 0.0499% (0.09 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HG2 GLU- 18 15.83 +/- 2.64 0.047% * 0.2700% (0.47 1.00 0.02 0.02) = 0.001% HG3 LYS+ 117 - HG2 GLU- 18 15.81 +/- 2.40 0.052% * 0.2221% (0.39 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 2.8, residual support = 5.71: QD1 ILE 19 - HG2 GLU- 18 5.55 +/- 0.77 40.910% * 41.9004% (0.45 3.44 5.11) = 50.133% kept HG12 ILE 19 - HG2 GLU- 18 5.91 +/- 1.21 33.211% * 30.1646% (0.50 2.21 5.11) = 29.300% kept QG2 VAL 94 - HG2 GLU- 18 7.77 +/- 3.00 25.612% * 27.4558% (0.49 2.08 8.06) = 20.566% kept HG LEU 67 - HG2 GLU- 18 15.62 +/- 2.92 0.141% * 0.1039% (0.19 0.02 0.02) = 0.000% QG1 VAL 62 - HG2 GLU- 18 18.83 +/- 3.46 0.040% * 0.2812% (0.52 0.02 0.02) = 0.000% HG2 PRO 59 - HG2 GLU- 18 19.65 +/- 4.96 0.086% * 0.0940% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 3 chemical-shift based assignments, quality = 0.423, support = 0.983, residual support = 0.184: QD1 ILE 48 - HG3 GLU- 56 8.37 +/- 2.83 62.044% * 81.6721% (0.44 1.01 0.18) = 93.839% kept HG13 ILE 48 - HG3 GLU- 56 10.44 +/- 3.38 17.976% * 16.7133% (0.15 0.59 0.18) = 5.564% kept HG12 ILE 48 - HG3 GLU- 56 10.25 +/- 3.03 19.980% * 1.6147% (0.44 0.02 0.18) = 0.597% kept Distance limit 5.50 A violated in 14 structures by 2.41 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 15 chemical-shift based assignments, quality = 0.0911, support = 2.95, residual support = 9.51: O HA GLU- 56 - HG3 GLU- 56 3.38 +/- 0.47 94.562% * 95.7156% (0.09 10.0 2.95 9.51) = 99.978% kept HA GLU- 54 - HG3 GLU- 56 7.96 +/- 1.31 2.094% * 0.4668% (0.44 1.0 0.02 0.02) = 0.011% HA PRO 59 - HG3 GLU- 56 7.25 +/- 1.35 2.060% * 0.2738% (0.26 1.0 0.02 0.02) = 0.006% HA SER 49 - HG3 GLU- 56 11.05 +/- 2.89 0.554% * 0.4794% (0.46 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HG3 GLU- 56 12.51 +/- 3.27 0.235% * 0.3873% (0.37 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HG3 GLU- 56 13.43 +/- 3.58 0.303% * 0.0797% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 56 16.34 +/- 4.41 0.051% * 0.4195% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 56 26.02 +/- 8.53 0.073% * 0.1815% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 56 26.53 +/- 8.44 0.035% * 0.2545% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 56 24.39 +/- 7.39 0.015% * 0.4040% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 56 21.90 +/- 3.76 0.003% * 0.4826% (0.46 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 56 22.89 +/- 4.04 0.002% * 0.4477% (0.43 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 56 24.93 +/- 7.86 0.008% * 0.1345% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 73 - HG3 GLU- 56 23.04 +/- 3.75 0.002% * 0.1884% (0.18 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 56 26.97 +/- 5.45 0.003% * 0.0847% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 30 chemical-shift based assignments, quality = 0.374, support = 3.01, residual support = 10.2: T HA ALA 42 - HG2 GLU- 45 3.91 +/- 1.58 47.884% * 29.0190% (0.28 10.00 2.95 10.27) = 56.875% kept T HA ALA 42 - HG3 GLU- 45 4.51 +/- 1.46 18.287% * 54.2147% (0.52 10.00 3.17 10.27) = 40.579% kept HA LYS+ 44 - HG3 GLU- 45 5.98 +/- 1.00 10.226% * 2.3467% (0.10 1.00 4.56 24.39) = 0.982% kept HB3 SER 49 - HG3 GLU- 45 6.88 +/- 2.57 4.152% * 2.9344% (0.48 1.00 1.17 1.06) = 0.499% HA LYS+ 44 - HG2 GLU- 45 5.66 +/- 0.84 7.590% * 1.2756% (0.05 1.00 4.63 24.39) = 0.396% HB3 SER 49 - HG2 GLU- 45 7.06 +/- 2.37 4.597% * 1.4311% (0.26 1.00 1.07 1.06) = 0.269% HA SER 49 - HG3 GLU- 45 7.71 +/- 1.57 0.985% * 5.5489% (0.60 1.00 1.79 1.06) = 0.224% HA SER 49 - HG2 GLU- 45 7.97 +/- 1.64 1.585% * 2.6317% (0.32 1.00 1.59 1.06) = 0.171% HA GLU- 54 - HG3 GLU- 45 16.00 +/- 3.29 0.836% * 0.0603% (0.58 1.00 0.02 0.02) = 0.002% HA PRO 59 - HG3 GLU- 45 12.30 +/- 4.20 0.606% * 0.0354% (0.34 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HG2 GLU- 45 16.44 +/- 3.13 0.634% * 0.0323% (0.31 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HG3 GLU- 45 15.17 +/- 4.99 1.333% * 0.0124% (0.12 1.00 0.02 0.02) = 0.001% HA PRO 59 - HG2 GLU- 45 12.54 +/- 3.95 0.342% * 0.0189% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG2 GLU- 45 15.60 +/- 4.79 0.558% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 45 19.61 +/- 4.00 0.044% * 0.0579% (0.56 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 45 17.82 +/- 3.32 0.038% * 0.0624% (0.60 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG3 GLU- 45 16.61 +/- 3.23 0.085% * 0.0243% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 45 17.56 +/- 3.10 0.049% * 0.0334% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG2 GLU- 45 16.09 +/- 3.05 0.096% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 45 19.38 +/- 3.55 0.029% * 0.0310% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 45 24.41 +/- 5.25 0.005% * 0.0522% (0.51 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 45 24.01 +/- 5.84 0.012% * 0.0174% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 GLU- 45 24.31 +/- 4.82 0.004% * 0.0279% (0.27 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 45 23.80 +/- 5.92 0.013% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 45 27.19 +/- 5.73 0.002% * 0.0329% (0.32 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 45 26.62 +/- 5.66 0.002% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 45 27.16 +/- 5.10 0.002% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 45 26.56 +/- 5.15 0.002% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 23.66 +/- 2.61 0.002% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 45 23.18 +/- 2.69 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 22 chemical-shift based assignments, quality = 0.327, support = 4.5, residual support = 23.9: HA LYS+ 44 - HG3 GLU- 45 5.98 +/- 1.00 33.760% * 58.1198% (0.41 4.56 24.39) = 56.391% kept HA LYS+ 44 - HG2 GLU- 45 5.66 +/- 0.84 45.810% * 31.5925% (0.22 4.63 24.39) = 41.593% kept HA ILE 48 - HG3 GLU- 45 7.84 +/- 1.23 11.802% * 4.7514% (0.25 0.62 0.02) = 1.612% kept HA ILE 48 - HG2 GLU- 45 7.88 +/- 0.83 7.997% * 1.7453% (0.13 0.43 0.02) = 0.401% HA ASN 89 - HG3 GLU- 45 19.61 +/- 4.00 0.072% * 0.3442% (0.55 0.02 0.02) = 0.001% HB3 SER 88 - HG3 GLU- 45 21.62 +/- 4.67 0.041% * 0.2871% (0.46 0.02 0.02) = 0.000% HB2 SER 85 - HG3 GLU- 45 20.69 +/- 4.05 0.028% * 0.3756% (0.61 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 45 19.38 +/- 3.55 0.057% * 0.1842% (0.30 0.02 0.02) = 0.000% HA VAL 87 - HG3 GLU- 45 23.95 +/- 5.39 0.023% * 0.3258% (0.52 0.02 0.02) = 0.000% HB2 SER 85 - HG2 GLU- 45 20.43 +/- 3.77 0.031% * 0.2011% (0.32 0.02 0.02) = 0.000% HB3 SER 77 - HG3 GLU- 45 19.74 +/- 4.21 0.085% * 0.0709% (0.11 0.02 0.02) = 0.000% HB3 SER 88 - HG2 GLU- 45 21.42 +/- 4.35 0.036% * 0.1536% (0.25 0.02 0.02) = 0.000% HD2 PRO 116 - HG3 GLU- 45 24.72 +/- 4.80 0.017% * 0.3137% (0.51 0.02 0.02) = 0.000% HA VAL 87 - HG2 GLU- 45 23.76 +/- 5.26 0.028% * 0.1744% (0.28 0.02 0.02) = 0.000% HD2 PRO 86 - HG3 GLU- 45 22.07 +/- 3.37 0.017% * 0.2871% (0.46 0.02 0.02) = 0.000% HB3 SER 77 - HG2 GLU- 45 19.15 +/- 4.17 0.100% * 0.0379% (0.06 0.02 0.02) = 0.000% HA VAL 125 - HG3 GLU- 45 26.27 +/- 6.05 0.011% * 0.3369% (0.54 0.02 0.02) = 0.000% HD2 PRO 116 - HG2 GLU- 45 24.50 +/- 4.93 0.020% * 0.1679% (0.27 0.02 0.02) = 0.000% HD2 PRO 86 - HG2 GLU- 45 21.79 +/- 3.14 0.018% * 0.1536% (0.25 0.02 0.02) = 0.000% HD3 PRO 86 - HG3 GLU- 45 21.85 +/- 3.68 0.019% * 0.1281% (0.21 0.02 0.02) = 0.000% HA VAL 125 - HG2 GLU- 45 26.22 +/- 5.81 0.009% * 0.1803% (0.29 0.02 0.02) = 0.000% HD3 PRO 86 - HG2 GLU- 45 21.60 +/- 3.37 0.020% * 0.0686% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.246, support = 1.59, residual support = 2.88: QG2 VAL 62 - HG3 GLU- 45 8.43 +/- 3.50 14.087% * 21.7386% (0.27 2.17 5.36) = 26.949% kept QG2 VAL 62 - HG2 GLU- 45 8.33 +/- 3.52 20.817% * 11.7704% (0.15 2.19 5.36) = 21.563% kept HG12 ILE 68 - HG3 GLU- 45 9.57 +/- 3.33 9.400% * 13.3417% (0.32 1.13 0.91) = 11.036% kept HG3 LYS+ 63 - HG3 GLU- 45 11.61 +/- 4.09 7.903% * 14.9297% (0.39 1.03 0.44) = 10.384% kept QG2 ILE 29 - HG3 GLU- 45 7.97 +/- 2.54 10.630% * 9.4372% (0.32 0.80 0.30) = 8.828% kept QG2 ILE 29 - HG2 GLU- 45 7.93 +/- 2.74 14.461% * 6.1127% (0.17 0.97 0.30) = 7.779% kept HG12 ILE 68 - HG2 GLU- 45 8.96 +/- 3.04 9.268% * 8.1662% (0.17 1.30 0.91) = 6.661% kept HG3 LYS+ 63 - HG2 GLU- 45 11.57 +/- 4.08 7.119% * 9.0458% (0.21 1.17 0.44) = 5.667% kept HG12 ILE 29 - HG3 GLU- 45 9.67 +/- 2.39 2.475% * 3.1177% (0.25 0.34 0.30) = 0.679% kept HG12 ILE 29 - HG2 GLU- 45 9.63 +/- 2.49 3.137% * 1.6062% (0.13 0.33 0.30) = 0.443% HG LEU 74 - HG3 GLU- 45 15.71 +/- 3.38 0.155% * 0.3306% (0.45 0.02 0.02) = 0.005% HG LEU 74 - HG2 GLU- 45 15.27 +/- 3.43 0.224% * 0.1769% (0.24 0.02 0.02) = 0.003% QD1 LEU 17 - HG3 GLU- 45 16.80 +/- 3.56 0.091% * 0.0691% (0.09 0.02 0.02) = 0.001% QG1 VAL 105 - HG3 GLU- 45 19.95 +/- 4.53 0.069% * 0.0784% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 19.82 +/- 4.06 0.081% * 0.0420% (0.06 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 16.55 +/- 3.47 0.085% * 0.0370% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 20 chemical-shift based assignments, quality = 0.303, support = 1.42, residual support = 3.91: HB3 LEU 43 - HG3 GLU- 45 6.66 +/- 1.64 26.332% * 43.6283% (0.39 1.00 1.33 4.08) = 51.807% kept HB3 LEU 43 - HG2 GLU- 45 6.18 +/- 1.33 33.543% * 29.0940% (0.21 1.00 1.65 4.08) = 44.009% kept T HG3 GLU- 56 - HG3 GLU- 45 13.73 +/- 4.99 3.316% * 6.9853% (0.42 10.00 0.02 0.02) = 1.044% kept HB VAL 47 - HG2 GLU- 45 8.26 +/- 1.03 4.786% * 4.7287% (0.24 1.00 0.24 0.02) = 1.021% kept T HA1 GLY 58 - HG3 GLU- 45 11.47 +/- 4.35 9.179% * 2.1944% (0.13 10.00 0.02 0.02) = 0.908% kept T HG3 GLU- 56 - HG2 GLU- 45 14.07 +/- 4.84 1.987% * 3.7390% (0.22 10.00 0.02 0.02) = 0.335% HB VAL 47 - HG3 GLU- 45 8.11 +/- 1.53 9.972% * 0.7384% (0.44 1.00 0.02 0.02) = 0.332% HB2 ASP- 28 - HG3 GLU- 45 12.74 +/- 2.37 1.674% * 3.9548% (0.44 1.00 0.11 0.02) = 0.298% T HA1 GLY 58 - HG2 GLU- 45 11.87 +/- 3.98 3.248% * 1.1746% (0.07 10.00 0.02 0.02) = 0.172% HB2 ASP- 28 - HG2 GLU- 45 12.74 +/- 2.62 1.550% * 0.3953% (0.24 1.00 0.02 0.02) = 0.028% HB VAL 65 - HG3 GLU- 45 10.74 +/- 2.32 1.310% * 0.2536% (0.15 1.00 0.02 0.02) = 0.015% HB VAL 65 - HG2 GLU- 45 10.09 +/- 2.39 2.442% * 0.1357% (0.08 1.00 0.02 0.02) = 0.015% HB3 GLU- 75 - HG3 GLU- 45 18.29 +/- 3.95 0.177% * 0.8955% (0.53 1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HG2 GLU- 45 17.75 +/- 4.03 0.262% * 0.4793% (0.29 1.00 0.02 0.02) = 0.006% HG3 GLN 102 - HG3 GLU- 45 18.80 +/- 4.06 0.060% * 0.5350% (0.32 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HG2 GLU- 45 18.57 +/- 3.94 0.053% * 0.2864% (0.17 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HG3 GLU- 45 22.45 +/- 4.75 0.029% * 0.2827% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG2 GLU- 45 21.83 +/- 4.77 0.037% * 0.1513% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 24.80 +/- 5.55 0.019% * 0.2264% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG2 GLU- 45 24.62 +/- 5.42 0.025% * 0.1212% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 4 structures by 0.39 A, kept. Peak 3648 (2.46, 2.46, 36.90 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.21) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 1 diagonal assignment: HG3 GLU- 56 - HG3 GLU- 56 (0.15) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 24 chemical-shift based assignments, quality = 0.236, support = 5.53, residual support = 38.9: HA ASN 89 - HG3 GLU- 18 5.39 +/- 1.86 55.191% * 43.4213% (0.12 6.72 49.17) = 78.811% kept HA GLN 102 - HG3 GLU- 18 8.39 +/- 3.04 14.405% * 42.1388% (0.68 1.16 0.87) = 19.962% kept HA HIS+ 98 - HG3 GLU- 18 11.65 +/- 3.82 2.487% * 8.1457% (0.78 0.19 0.02) = 0.666% kept HA GLN 102 - HG3 GLU- 75 11.83 +/- 4.26 9.173% * 1.2384% (0.14 0.16 7.06) = 0.374% HA ALA 33 - HG3 GLU- 18 11.49 +/- 3.01 5.001% * 0.7276% (0.68 0.02 0.02) = 0.120% HA HIS+ 98 - HG3 GLU- 75 12.85 +/- 4.43 5.565% * 0.1749% (0.16 0.02 0.02) = 0.032% HA HIS+ 98 - HG2 GLU- 56 18.12 +/- 6.23 2.725% * 0.1636% (0.15 0.02 0.02) = 0.015% HA GLN 102 - HG3 GLU- 107 13.44 +/- 3.17 0.422% * 0.4064% (0.38 0.02 0.02) = 0.006% HA ALA 33 - HG3 GLU- 75 16.03 +/- 4.14 0.949% * 0.1517% (0.14 0.02 0.02) = 0.005% HA ASN 89 - HG3 GLU- 75 11.58 +/- 2.84 2.926% * 0.0270% (0.03 0.02 0.02) = 0.003% HA GLN 102 - HG3 GLU- 54 23.16 +/- 6.42 0.204% * 0.3202% (0.30 0.02 0.02) = 0.002% HA GLN 102 - HG3 GLU- 109 14.46 +/- 3.25 0.143% * 0.3249% (0.30 0.02 0.02) = 0.002% HA ALA 33 - HG3 GLU- 107 23.10 +/- 5.34 0.075% * 0.4064% (0.38 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLU- 54 21.60 +/- 5.73 0.078% * 0.3691% (0.34 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLU- 107 14.14 +/- 2.26 0.330% * 0.0722% (0.07 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLU- 109 20.85 +/- 5.45 0.056% * 0.3745% (0.35 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLU- 107 20.42 +/- 4.36 0.022% * 0.4685% (0.44 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 109 15.13 +/- 2.72 0.129% * 0.0577% (0.05 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLU- 109 22.96 +/- 4.92 0.018% * 0.3249% (0.30 0.02 0.02) = 0.000% HA ALA 33 - HG2 GLU- 56 20.96 +/- 4.65 0.032% * 0.1419% (0.13 0.02 0.02) = 0.000% HA GLN 102 - HG2 GLU- 56 20.95 +/- 5.27 0.032% * 0.1419% (0.13 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLU- 54 24.24 +/- 4.26 0.007% * 0.3202% (0.30 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 54 25.99 +/- 5.64 0.020% * 0.0569% (0.05 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 56 23.47 +/- 4.39 0.010% * 0.0252% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.29 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 72 chemical-shift based assignments, quality = 0.576, support = 5.55, residual support = 38.6: HA ASN 89 - HG3 GLU- 18 5.39 +/- 1.86 18.694% * 56.1856% (0.55 1.00 6.72 49.17) = 78.161% kept HA ALA 103 - HG3 GLU- 18 8.60 +/- 3.42 10.822% * 15.9966% (0.85 1.00 1.24 0.69) = 12.883% kept HA VAL 73 - HG3 GLU- 18 8.36 +/- 2.78 6.716% * 11.8242% (0.51 1.00 1.51 0.63) = 5.910% kept HA VAL 73 - HG3 GLU- 75 7.50 +/- 0.98 3.118% * 5.2575% (0.11 1.00 3.22 6.39) = 1.220% kept HA ILE 101 - HG3 GLU- 18 8.85 +/- 2.87 5.247% * 2.4020% (0.76 1.00 0.21 0.73) = 0.938% kept HA ASN 76 - HG3 GLU- 75 5.49 +/- 0.76 7.844% * 1.1497% (0.07 1.00 1.03 0.26) = 0.671% kept HA LYS+ 32 - HG3 GLU- 18 9.54 +/- 3.17 4.217% * 0.2569% (0.84 1.00 0.02 0.02) = 0.081% HA VAL 99 - HG3 GLU- 18 10.19 +/- 3.56 3.101% * 0.1468% (0.48 1.00 0.02 0.02) = 0.034% HA ALA 103 - HG3 GLU- 75 12.72 +/- 4.41 5.633% * 0.0539% (0.18 1.00 0.02 0.02) = 0.023% HA ASN 76 - HG3 GLU- 18 13.38 +/- 3.83 2.719% * 0.1066% (0.35 1.00 0.02 0.02) = 0.022% HA SER 77 - HG3 GLU- 75 5.26 +/- 1.52 22.180% * 0.0095% (0.03 1.00 0.02 0.02) = 0.016% HA GLU- 50 - HG2 GLU- 56 12.04 +/- 3.68 3.972% * 0.0367% (0.12 1.00 0.02 0.02) = 0.011% HA ILE 100 - HG3 GLU- 18 10.24 +/- 3.02 0.501% * 0.2393% (0.78 1.00 0.02 0.02) = 0.009% HA CYS 123 - HG3 GLU- 107 12.17 +/- 4.12 1.052% * 0.0361% (0.12 1.00 0.02 0.02) = 0.003% HA PRO 86 - HG3 GLU- 18 11.10 +/- 1.88 0.148% * 0.2502% (0.82 1.00 0.02 0.02) = 0.003% HA ASN 89 - HG3 GLU- 75 11.58 +/- 2.84 0.994% * 0.0349% (0.11 1.00 0.02 0.02) = 0.003% HA ILE 101 - HG3 GLU- 75 12.18 +/- 4.92 0.555% * 0.0485% (0.16 1.00 0.02 8.54) = 0.002% HA VAL 99 - HG3 GLU- 75 11.96 +/- 4.47 0.732% * 0.0306% (0.10 1.00 0.02 0.15) = 0.002% HA ALA 103 - HG3 GLU- 107 12.28 +/- 2.02 0.130% * 0.1445% (0.47 1.00 0.02 0.02) = 0.001% HA ILE 100 - HG3 GLU- 54 20.59 +/- 6.35 0.146% * 0.1053% (0.34 1.00 0.02 0.02) = 0.001% HA ILE 101 - HG3 GLU- 107 14.55 +/- 3.57 0.110% * 0.1299% (0.42 1.00 0.02 0.02) = 0.001% HA ALA 103 - HG3 GLU- 109 13.97 +/- 3.28 0.111% * 0.1155% (0.38 1.00 0.02 0.02) = 0.001% HA ILE 100 - HG3 GLU- 75 12.19 +/- 4.74 0.213% * 0.0499% (0.16 1.00 0.02 0.02) = 0.001% T HA VAL 73 - HG3 GLU- 107 19.36 +/- 4.26 0.011% * 0.8739% (0.29 10.00 0.02 0.02) = 0.001% HA ILE 101 - HG3 GLU- 109 15.35 +/- 4.80 0.085% * 0.1038% (0.34 1.00 0.02 0.02) = 0.001% HA ILE 100 - HG3 GLU- 109 17.26 +/- 5.15 0.067% * 0.1069% (0.35 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 GLU- 54 11.88 +/- 1.70 0.086% * 0.0828% (0.27 1.00 0.02 0.02) = 0.001% T HA VAL 73 - HG3 GLU- 109 19.91 +/- 4.01 0.008% * 0.6986% (0.23 10.00 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 107 16.67 +/- 3.98 0.036% * 0.1337% (0.44 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 75 15.25 +/- 3.94 0.082% * 0.0536% (0.18 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 75 14.17 +/- 2.67 0.073% * 0.0522% (0.17 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG2 GLU- 56 17.63 +/- 5.64 0.128% * 0.0286% (0.09 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 18 16.39 +/- 3.82 0.056% * 0.0646% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 107 14.14 +/- 2.26 0.038% * 0.0934% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 109 18.88 +/- 5.39 0.040% * 0.0655% (0.21 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 107 15.98 +/- 2.74 0.017% * 0.1398% (0.46 1.00 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 54 22.22 +/- 6.67 0.021% * 0.1023% (0.33 1.00 0.02 0.02) = 0.000% HA ILE 100 - HG2 GLU- 56 18.14 +/- 5.20 0.039% * 0.0467% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 109 15.98 +/- 3.04 0.016% * 0.1117% (0.37 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 18 15.26 +/- 3.46 0.038% * 0.0454% (0.15 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 109 15.13 +/- 2.72 0.022% * 0.0747% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 107 18.65 +/- 3.87 0.012% * 0.0820% (0.27 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 21.06 +/- 5.64 0.021% * 0.0476% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 54 20.63 +/- 6.11 0.015% * 0.0646% (0.21 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 75 23.09 +/- 5.26 0.024% * 0.0393% (0.13 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 107 21.43 +/- 4.58 0.006% * 0.1435% (0.47 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 109 15.89 +/- 4.41 0.026% * 0.0289% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 GLU- 56 18.46 +/- 4.53 0.014% * 0.0501% (0.16 1.00 0.02 0.02) = 0.000% T HA VAL 73 - HG3 GLU- 54 26.81 +/- 3.90 0.001% * 0.6884% (0.23 10.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 109 21.29 +/- 4.77 0.004% * 0.1147% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 101 - HG2 GLU- 56 19.82 +/- 5.21 0.010% * 0.0454% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 18 21.42 +/- 3.46 0.002% * 0.1882% (0.62 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 54 22.00 +/- 4.25 0.003% * 0.1131% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 109 28.06 +/- 7.67 0.003% * 0.0841% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 103 - HG3 GLU- 54 25.66 +/- 6.91 0.002% * 0.1138% (0.37 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 107 21.29 +/- 4.75 0.004% * 0.0595% (0.19 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 54 29.87 +/- 6.51 0.002% * 0.1101% (0.36 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 107 27.69 +/- 7.46 0.001% * 0.1052% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLU- 54 25.99 +/- 5.64 0.002% * 0.0736% (0.24 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 75 21.33 +/- 5.80 0.009% * 0.0135% (0.04 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 109 22.72 +/- 5.93 0.006% * 0.0203% (0.07 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 54 29.31 +/- 9.03 0.003% * 0.0284% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 103 - HG2 GLU- 56 23.62 +/- 5.84 0.002% * 0.0505% (0.17 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 107 22.77 +/- 4.92 0.002% * 0.0254% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG2 GLU- 56 23.82 +/- 3.91 0.002% * 0.0305% (0.10 1.00 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLU- 56 23.47 +/- 4.39 0.001% * 0.0326% (0.11 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 56 26.04 +/- 4.91 0.002% * 0.0208% (0.07 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 54 28.60 +/- 4.87 0.001% * 0.0469% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG2 GLU- 56 27.21 +/- 4.43 0.001% * 0.0488% (0.16 1.00 0.02 0.02) = 0.000% HA SER 77 - HG2 GLU- 56 27.29 +/- 5.36 0.002% * 0.0089% (0.03 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 54 29.78 +/- 4.92 0.001% * 0.0200% (0.07 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG2 GLU- 56 27.69 +/- 6.82 0.001% * 0.0126% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 4 chemical-shift based assignments, quality = 0.155, support = 6.73, residual support = 42.1: HA ASN 89 - HG2 GLU- 18 4.76 +/- 1.73 74.783% * 45.2163% (0.09 7.73 49.17) = 85.416% kept HA GLN 102 - HG2 GLU- 18 8.09 +/- 2.47 13.510% * 32.6489% (0.52 0.99 0.87) = 11.142% kept HA ALA 33 - HG2 GLU- 18 11.51 +/- 3.11 6.177% * 21.3751% (0.52 0.65 0.02) = 3.335% kept HA HIS+ 98 - HG2 GLU- 18 11.66 +/- 3.46 5.529% * 0.7597% (0.60 0.02 0.02) = 0.106% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 3653 (4.46, 1.89, 37.06 ppm): 12 chemical-shift based assignments, quality = 0.434, support = 7.13, residual support = 44.6: HA ASN 89 - HG2 GLU- 18 4.76 +/- 1.73 50.067% * 65.6080% (0.43 7.73 49.17) = 90.650% kept HA VAL 73 - HG2 GLU- 18 8.17 +/- 2.36 10.648% * 17.1002% (0.42 2.04 0.63) = 5.025% kept HA ALA 103 - HG2 GLU- 18 8.06 +/- 3.00 11.773% * 6.8243% (0.60 0.57 0.69) = 2.217% kept HA LYS+ 32 - HG2 GLU- 18 9.61 +/- 3.14 8.624% * 7.8740% (0.62 0.64 0.02) = 1.874% kept HA ILE 101 - HG2 GLU- 18 8.77 +/- 2.17 3.998% * 1.4815% (0.65 0.11 0.73) = 0.163% HA VAL 99 - HG2 GLU- 18 10.19 +/- 3.27 8.379% * 0.2167% (0.55 0.02 0.02) = 0.050% HA ILE 100 - HG2 GLU- 18 10.15 +/- 2.66 1.473% * 0.2589% (0.65 0.02 0.02) = 0.011% HA ASN 76 - HG2 GLU- 18 13.12 +/- 3.68 4.107% * 0.0513% (0.13 0.02 0.02) = 0.006% HA PRO 86 - HG2 GLU- 18 10.85 +/- 1.74 0.413% * 0.2543% (0.64 0.02 0.02) = 0.003% HA LYS+ 111 - HG2 GLU- 18 13.85 +/- 2.89 0.488% * 0.0400% (0.10 0.02 0.02) = 0.001% HA GLU- 50 - HG2 GLU- 18 21.12 +/- 3.77 0.008% * 0.2454% (0.62 0.02 0.02) = 0.000% HB THR 24 - HG2 GLU- 18 18.61 +/- 3.21 0.022% * 0.0454% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.431, support = 3.64, residual support = 42.4: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.74 +/- 0.26 94.981% * 99.7427% (0.43 10.0 10.00 3.64 42.43) = 99.998% kept QG2 THR 46 - HB3 LYS+ 32 9.30 +/- 4.00 3.896% * 0.0300% (0.13 1.0 1.00 0.02 0.49) = 0.001% HG LEU 74 - HB3 LYS+ 32 10.03 +/- 3.65 0.880% * 0.0844% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 74 - HB3 LYS+ 32 10.64 +/- 3.28 0.241% * 0.0903% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LYS+ 32 19.25 +/- 2.78 0.002% * 0.0526% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3655 (1.13, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 3.4, residual support = 42.3: O HG3 LYS+ 32 - HB3 LYS+ 32 2.66 +/- 0.26 96.157% * 83.2126% (0.46 10.0 3.39 42.43) = 99.388% kept QB ALA 33 - HB3 LYS+ 32 5.06 +/- 0.46 2.979% * 16.5260% (0.46 1.0 3.97 19.45) = 0.612% kept QG2 THR 96 - HB3 LYS+ 32 10.12 +/- 3.41 0.546% * 0.0680% (0.37 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 32 10.03 +/- 3.65 0.305% * 0.0849% (0.47 1.0 0.02 0.02) = 0.000% QG2 THR 61 - HB3 LYS+ 32 14.45 +/- 2.71 0.010% * 0.0236% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LYS+ 32 21.05 +/- 4.54 0.002% * 0.0849% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 2.31, residual support = 25.4: O HA PRO 31 - HB3 PRO 31 2.50 +/- 0.21 99.178% * 99.8179% (0.33 10.0 2.31 25.44) = 99.999% kept HA2 GLY 30 - HB3 PRO 31 5.68 +/- 0.43 0.791% * 0.1192% (0.39 1.0 0.02 3.78) = 0.001% HA ASN 89 - HB3 PRO 31 11.18 +/- 2.36 0.026% * 0.0392% (0.13 1.0 0.02 0.02) = 0.000% HA THR 61 - HB3 PRO 31 15.82 +/- 3.26 0.004% * 0.0236% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.46, residual support = 10.9: HA LYS+ 32 - HB3 PRO 31 5.07 +/- 0.60 72.681% * 87.7367% (0.34 2.49 11.06) = 98.407% kept HA VAL 73 - HB3 PRO 31 9.97 +/- 3.57 12.959% * 7.3812% (0.22 0.32 0.02) = 1.476% kept HA ILE 100 - HB3 PRO 31 12.22 +/- 2.64 5.165% * 0.5897% (0.28 0.02 0.02) = 0.047% HA ILE 101 - HB3 PRO 31 12.23 +/- 3.27 2.337% * 0.5578% (0.27 0.02 0.02) = 0.020% HA ASN 89 - HB3 PRO 31 11.18 +/- 2.36 2.416% * 0.5172% (0.25 0.02 0.02) = 0.019% HA ALA 103 - HB3 PRO 31 13.76 +/- 3.55 1.001% * 0.7283% (0.35 0.02 0.02) = 0.011% HA GLU- 50 - HB3 PRO 31 16.44 +/- 3.89 1.693% * 0.3953% (0.19 0.02 0.02) = 0.010% HA VAL 99 - HB3 PRO 31 11.43 +/- 2.16 1.318% * 0.2770% (0.13 0.02 0.21) = 0.006% HA ASN 76 - HB3 PRO 31 15.85 +/- 3.71 0.179% * 0.5254% (0.25 0.02 0.02) = 0.001% HA PRO 86 - HB3 PRO 31 16.01 +/- 3.26 0.130% * 0.6503% (0.31 0.02 0.02) = 0.001% HA CYS 123 - HB3 PRO 31 20.98 +/- 4.44 0.060% * 0.3641% (0.17 0.02 0.02) = 0.000% HA SER 77 - HB3 PRO 31 17.36 +/- 2.98 0.062% * 0.2770% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 0.02, residual support = 0.02: HA ASN 89 - HB3 PRO 31 11.18 +/- 2.36 68.139% * 48.2022% (0.19 0.02 0.02) = 66.557% kept HA ILE 48 - HB3 PRO 31 13.39 +/- 1.80 31.861% * 51.7978% (0.21 0.02 0.02) = 33.443% kept Distance limit 5.50 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.506, support = 4.22, residual support = 25.4: O HG2 PRO 31 - HB3 PRO 31 2.63 +/- 0.29 89.863% * 97.8786% (0.51 10.0 1.00 4.23 25.44) = 99.938% kept T HB3 GLU- 18 - HB3 PRO 31 9.10 +/- 2.47 4.581% * 1.0324% (0.53 1.0 10.00 0.02 0.02) = 0.054% T HB2 ARG+ 84 - HB3 PRO 31 16.14 +/- 3.98 1.116% * 0.4893% (0.25 1.0 10.00 0.02 0.02) = 0.006% HB VAL 94 - HB3 PRO 31 9.81 +/- 4.10 2.849% * 0.0372% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 113 - HB3 PRO 31 14.75 +/- 4.50 1.420% * 0.0618% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HB3 PRO 31 11.10 +/- 3.28 0.164% * 0.0410% (0.21 1.0 1.00 0.02 1.67) = 0.000% HB3 PRO 116 - HB3 PRO 31 17.22 +/- 2.48 0.002% * 0.1007% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 PRO 31 19.38 +/- 3.31 0.001% * 0.1032% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 PRO 31 18.10 +/- 2.95 0.001% * 0.0834% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 21.12 +/- 4.73 0.002% * 0.0574% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 PRO 31 20.23 +/- 2.88 0.001% * 0.0618% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 PRO 31 20.68 +/- 3.02 0.001% * 0.0531% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.416, support = 2.77, residual support = 8.96: HB3 LYS+ 20 - HB3 PRO 31 7.60 +/- 1.23 16.212% * 39.4452% (0.41 3.93 11.62) = 40.581% kept HG13 ILE 19 - HB3 PRO 31 7.04 +/- 2.73 33.510% * 12.8410% (0.53 0.98 2.47) = 27.307% kept HG3 LYS+ 20 - HB3 PRO 31 8.26 +/- 1.43 11.730% * 23.0296% (0.41 2.30 11.62) = 17.143% kept HB2 LYS+ 20 - HB3 PRO 31 8.03 +/- 1.31 10.169% * 21.1060% (0.23 3.72 11.62) = 13.621% kept HG LEU 74 - HB3 PRO 31 9.70 +/- 3.08 11.756% * 1.1819% (0.30 0.16 0.02) = 0.882% kept HB2 LEU 17 - HB3 PRO 31 11.52 +/- 3.08 2.334% * 1.5296% (0.25 0.25 0.02) = 0.227% QB ALA 91 - HB3 PRO 31 9.85 +/- 2.84 12.110% * 0.2757% (0.56 0.02 0.02) = 0.212% HG3 ARG+ 22 - HB3 PRO 31 12.91 +/- 1.85 1.071% * 0.2666% (0.54 0.02 0.02) = 0.018% QG2 THR 39 - HB3 PRO 31 12.24 +/- 2.54 0.990% * 0.1345% (0.27 0.02 0.02) = 0.008% HG2 LYS+ 78 - HB3 PRO 31 18.17 +/- 3.43 0.119% * 0.1898% (0.39 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.31 A, kept. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.447, support = 1.68, residual support = 2.05: QD1 ILE 19 - HB3 PRO 31 5.92 +/- 2.46 31.521% * 33.4593% (0.45 1.78 2.47) = 55.160% kept HG12 ILE 19 - HB3 PRO 31 7.19 +/- 2.79 12.617% * 36.1480% (0.39 2.25 2.47) = 23.853% kept HG LEU 67 - HB3 PRO 31 10.62 +/- 4.79 12.392% * 21.8160% (0.56 0.94 0.64) = 14.139% kept QG2 VAL 94 - HB3 PRO 31 8.02 +/- 3.77 16.917% * 7.2472% (0.41 0.43 0.02) = 6.412% kept HG2 PRO 59 - HB3 PRO 31 14.98 +/- 5.02 8.620% * 0.4594% (0.55 0.02 0.02) = 0.207% QG2 ILE 101 - HB3 PRO 31 11.13 +/- 3.64 9.416% * 0.3582% (0.43 0.02 0.02) = 0.176% QG2 VAL 40 - HB3 PRO 31 9.39 +/- 3.73 7.340% * 0.1043% (0.13 0.02 0.02) = 0.040% QG2 ILE 48 - HB3 PRO 31 11.17 +/- 1.89 0.606% * 0.3032% (0.36 0.02 0.02) = 0.010% QG1 VAL 62 - HB3 PRO 31 14.58 +/- 2.78 0.572% * 0.1043% (0.13 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 4 structures by 0.49 A, kept. Peak 3667 (4.25, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3668 (3.81, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3669 (4.75, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3671 (4.65, 2.33, 39.07 ppm): 5 chemical-shift based assignments, quality = 0.179, support = 3.63, residual support = 71.3: O HA TYR 83 - HB2 TYR 83 2.69 +/- 0.26 99.695% * 99.2842% (0.18 10.0 3.63 71.25) = 99.999% kept HA LYS+ 20 - HB2 TYR 83 12.45 +/- 2.80 0.122% * 0.2137% (0.39 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB2 TYR 83 19.12 +/- 5.73 0.111% * 0.2044% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 TYR 83 10.18 +/- 1.68 0.068% * 0.0882% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 TYR 83 19.20 +/- 3.43 0.004% * 0.2095% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 5 chemical-shift based assignments, quality = 0.134, support = 3.63, residual support = 71.3: O HA TYR 83 - HB3 TYR 83 2.71 +/- 0.28 99.722% * 99.2842% (0.13 10.0 3.63 71.25) = 100.000% kept HA LYS+ 20 - HB3 TYR 83 12.76 +/- 2.64 0.123% * 0.2137% (0.29 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 TYR 83 19.28 +/- 5.74 0.062% * 0.2044% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 TYR 83 10.51 +/- 1.78 0.088% * 0.0882% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 TYR 83 19.30 +/- 3.52 0.005% * 0.2095% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 11 chemical-shift based assignments, quality = 0.217, support = 6.5, residual support = 152.3: O T HA ILE 48 - HB ILE 48 2.70 +/- 0.27 70.829% * 88.5545% (0.21 10.0 10.00 6.74 159.37) = 95.552% kept HA LYS+ 44 - HB ILE 48 4.96 +/- 2.41 29.165% * 10.0108% (0.35 1.0 1.00 1.35 0.40) = 4.448% kept HA ASN 89 - HB ILE 48 19.07 +/- 2.41 0.001% * 0.2000% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB ILE 48 20.81 +/- 3.82 0.001% * 0.1668% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB ILE 48 20.36 +/- 2.78 0.001% * 0.2182% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB ILE 48 23.36 +/- 4.18 0.000% * 0.1893% (0.45 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB ILE 48 23.67 +/- 4.83 0.000% * 0.1823% (0.43 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB ILE 48 21.52 +/- 2.77 0.000% * 0.1668% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB ILE 48 25.33 +/- 6.23 0.000% * 0.1957% (0.47 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - HB ILE 48 21.29 +/- 2.86 0.000% * 0.0744% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 20.12 +/- 4.19 0.001% * 0.0412% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 8 chemical-shift based assignments, quality = 0.0893, support = 6.7, residual support = 157.6: O T HA ILE 48 - HB ILE 48 2.70 +/- 0.27 92.691% * 59.1546% (0.09 10.0 10.00 6.74 159.37) = 98.733% kept HA VAL 62 - HB ILE 48 6.75 +/- 2.35 1.925% * 36.3764% (0.36 1.0 1.00 2.96 21.27) = 1.261% kept HB3 TRP 51 - HB ILE 48 7.21 +/- 2.51 5.314% * 0.0485% (0.07 1.0 1.00 0.02 3.28) = 0.005% T HB2 SER 69 - HB ILE 48 14.20 +/- 2.64 0.021% * 3.5107% (0.51 1.0 10.00 0.02 0.02) = 0.001% HA THR 39 - HB ILE 48 12.78 +/- 2.13 0.046% * 0.3550% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA ASN 89 - HB ILE 48 19.07 +/- 2.41 0.002% * 0.1293% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 79 - HB ILE 48 24.70 +/- 4.22 0.000% * 0.3457% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 22.05 +/- 3.53 0.001% * 0.0797% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3675 (0.39, 1.74, 38.76 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 5.65, residual support = 159.4: O T QD1 ILE 48 - HB ILE 48 2.75 +/- 0.47 31.492% * 36.2652% (0.51 10.0 10.00 5.91 159.37) = 34.870% kept O HG13 ILE 48 - HB ILE 48 2.52 +/- 0.24 39.943% * 27.4696% (0.38 10.0 1.00 5.91 159.37) = 33.501% kept O HG12 ILE 48 - HB ILE 48 2.68 +/- 0.26 28.565% * 36.2652% (0.51 10.0 1.00 5.07 159.37) = 31.629% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.269, support = 3.74, residual support = 71.3: O T QD TYR 83 - HB3 TYR 83 2.50 +/- 0.16 99.643% * 99.9745% (0.27 10.0 10.00 3.74 71.25) = 100.000% kept QE PHE 21 - HB3 TYR 83 12.42 +/- 2.85 0.357% * 0.0255% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.269, support = 4.82, residual support = 71.3: O HN TYR 83 - HB3 TYR 83 3.13 +/- 0.55 100.000% *100.0000% (0.27 10.0 4.82 71.25) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 71.3: O HN TYR 83 - HB2 TYR 83 3.08 +/- 0.69 100.000% *100.0000% (0.30 10.0 4.82 71.25) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3680 (8.97, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3681 (6.89, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3682 (8.98, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.229, support = 3.27, residual support = 24.3: O HN ASP- 25 - HB2 ASP- 25 2.65 +/- 0.48 99.311% * 99.6374% (0.23 10.0 3.27 24.31) = 99.999% kept HD21 ASN 57 - HB2 ASP- 25 11.35 +/- 3.63 0.674% * 0.1928% (0.44 1.0 0.02 0.02) = 0.001% HD21 ASN 89 - HB2 ASP- 25 20.28 +/- 5.48 0.015% * 0.1698% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.114, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.977% * 97.4387% (0.11 10.0 10.00 2.00 24.31) = 100.000% kept T HA1 GLY 58 - HB2 ASP- 25 10.32 +/- 3.17 0.018% * 1.2565% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 12.05 +/- 3.46 0.004% * 0.1493% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 24.33 +/- 8.53 0.001% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ASP- 25 15.68 +/- 3.27 0.001% * 0.0766% (0.09 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 26.51 +/- 8.25 0.000% * 0.2478% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 ASP- 25 27.71 +/- 7.50 0.000% * 0.3178% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.96 +/- 4.02 0.000% * 0.2655% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: HB2 ASP- 25 - HB2 ASP- 25 (0.41) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.14) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 11.25 +/- 3.57 80.950% * 24.7920% (0.28 0.02 0.02) = 67.864% kept HD21 ASN 89 - HB3 ASP- 25 20.32 +/- 5.60 14.709% * 60.1709% (0.67 0.02 0.02) = 29.929% kept HN TYR 83 - HB3 ASP- 25 22.91 +/- 4.87 4.340% * 15.0371% (0.17 0.02 0.02) = 2.207% kept Distance limit 5.50 A violated in 18 structures by 4.81 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.0716, support = 3.08, residual support = 15.7: O HN ASP- 36 - HB3 ASP- 36 3.64 +/- 0.42 99.937% * 99.8843% (0.07 10.0 3.08 15.74) = 100.000% kept HN ILE 68 - HB3 ASP- 36 14.80 +/- 3.04 0.054% * 0.0212% (0.02 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 21.40 +/- 4.34 0.009% * 0.0945% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3689 (8.89, 2.53, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 3.08, residual support = 15.7: O HN ASP- 36 - HB2 ASP- 36 3.42 +/- 0.40 58.962% * 76.5553% (0.36 10.0 3.08 15.74) = 82.519% kept O HN ASP- 36 - HB3 ASP- 36 3.64 +/- 0.42 40.990% * 23.3290% (0.11 10.0 3.08 15.74) = 17.481% kept HN GLN 102 - HB2 ASP- 36 21.33 +/- 4.23 0.007% * 0.0724% (0.34 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 ASP- 36 14.97 +/- 2.72 0.017% * 0.0163% (0.08 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 21.40 +/- 4.34 0.006% * 0.0221% (0.10 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 14.80 +/- 3.04 0.018% * 0.0050% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.322, support = 2.6, residual support = 17.9: HN ALA 37 - HB2 ASP- 36 3.48 +/- 0.97 46.006% * 75.0831% (0.39 2.60 17.92) = 73.716% kept HN ALA 37 - HB3 ASP- 36 3.31 +/- 0.91 53.826% * 22.8803% (0.12 2.60 17.92) = 26.283% kept HN ALA 42 - HB2 ASP- 36 12.21 +/- 1.27 0.050% * 0.4081% (0.28 0.02 0.02) = 0.000% HN ALA 42 - HB3 ASP- 36 12.12 +/- 1.43 0.063% * 0.1243% (0.08 0.02 0.02) = 0.000% HN SER 124 - HB2 ASP- 36 27.64 +/- 6.52 0.010% * 0.5508% (0.38 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 36 27.75 +/- 6.80 0.025% * 0.1679% (0.11 0.02 0.02) = 0.000% HN VAL 125 - HB2 ASP- 36 27.43 +/- 7.07 0.007% * 0.6020% (0.41 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 36 27.57 +/- 7.35 0.013% * 0.1835% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.0789, support = 2.6, residual support = 17.9: HN ALA 37 - HB3 ASP- 36 3.31 +/- 0.91 99.811% * 97.9635% (0.08 2.60 17.92) = 99.999% kept HN ALA 42 - HB3 ASP- 36 12.12 +/- 1.43 0.114% * 0.5324% (0.06 0.02 0.02) = 0.001% HN SER 124 - HB3 ASP- 36 27.75 +/- 6.80 0.050% * 0.7187% (0.08 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 36 27.57 +/- 7.35 0.026% * 0.7855% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 5 chemical-shift based assignments, quality = 0.592, support = 4.5, residual support = 26.4: HN ARG+ 22 - HB ILE 29 5.44 +/- 1.30 47.335% * 54.4984% (0.67 4.28 9.91) = 52.968% kept HN PHE 21 - HB ILE 29 5.23 +/- 1.64 51.243% * 44.6913% (0.50 4.74 44.88) = 47.023% kept HN MET 97 - HB ILE 29 12.28 +/- 3.08 1.007% * 0.3150% (0.83 0.02 0.02) = 0.007% HN THR 96 - HB ILE 29 13.94 +/- 3.32 0.276% * 0.2287% (0.61 0.02 0.02) = 0.001% HN LEU 17 - HB ILE 29 13.61 +/- 2.17 0.140% * 0.2666% (0.71 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3695 (7.97, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.44, support = 3.84, residual support = 34.4: HN LEU 43 - HB ILE 68 5.79 +/- 1.37 75.612% * 93.5990% (0.44 3.92 35.19) = 97.842% kept HN LYS+ 72 - HB ILE 68 8.65 +/- 2.70 24.388% * 6.4010% (0.41 0.29 0.02) = 2.158% kept Distance limit 5.50 A violated in 3 structures by 0.24 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 3.85, residual support = 5.44: QE PHE 21 - HB ILE 68 5.24 +/- 1.90 100.000% *100.0000% (0.11 3.85 5.44) = 100.000% kept Distance limit 5.50 A violated in 3 structures by 0.59 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.412, support = 1.05, residual support = 5.44: HZ PHE 21 - HB ILE 68 5.84 +/- 2.19 66.586% * 33.8298% (0.19 1.34 5.44) = 51.180% kept QD PHE 21 - HB ILE 68 6.68 +/- 1.92 33.387% * 64.3560% (0.64 0.75 5.44) = 48.819% kept HD21 ASN 119 - HB ILE 68 28.06 +/- 4.11 0.027% * 1.8142% (0.68 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.52 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 5.39, residual support = 50.5: O HN LEU 43 - HB3 LEU 43 3.08 +/- 0.42 54.161% * 61.0067% (0.48 10.0 5.31 50.54) = 64.988% kept O HN LEU 43 - HB2 LEU 43 3.20 +/- 0.36 45.761% * 38.8996% (0.30 10.0 5.56 50.54) = 35.011% kept HN LYS+ 72 - HB3 LEU 43 11.60 +/- 2.43 0.032% * 0.0572% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 72 - HB2 LEU 43 11.25 +/- 2.56 0.047% * 0.0365% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3699 (7.02, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.157, support = 2.4, residual support = 9.8: QE PHE 21 - HB3 LEU 43 4.94 +/- 1.01 49.894% * 59.9932% (0.18 2.35 9.80) = 59.891% kept QE PHE 21 - HB2 LEU 43 4.97 +/- 1.26 50.106% * 40.0068% (0.12 2.46 9.80) = 40.109% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 2.01, residual support = 9.8: QD PHE 21 - HB3 LEU 43 6.22 +/- 1.53 25.512% * 45.5008% (0.74 1.78 9.80) = 51.666% kept QD PHE 21 - HB2 LEU 43 6.31 +/- 1.39 16.540% * 36.9012% (0.47 2.26 9.80) = 27.165% kept HZ PHE 21 - HB3 LEU 43 5.93 +/- 1.32 26.163% * 10.2979% (0.13 2.29 9.80) = 11.991% kept HZ PHE 21 - HB2 LEU 43 5.88 +/- 1.59 31.779% * 6.4883% (0.08 2.26 9.80) = 9.177% kept HD21 ASN 119 - HB3 LEU 43 28.41 +/- 4.05 0.003% * 0.4958% (0.71 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 43 28.48 +/- 4.06 0.003% * 0.3161% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3702 (9.34, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3703 (9.05, 2.64, 41.23 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 2.88, residual support = 10.0: HN THR 79 - HB3 ASP- 82 3.54 +/- 0.63 99.979% * 97.8791% (0.11 2.88 10.02) = 100.000% kept HN GLY 30 - HB3 ASP- 82 17.83 +/- 2.61 0.012% * 0.5592% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ASP- 82 22.40 +/- 5.23 0.008% * 0.6799% (0.11 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 82 28.86 +/- 4.68 0.001% * 0.8818% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 2.72, residual support = 10.0: HN THR 79 - HB2 ASP- 82 4.35 +/- 0.85 99.842% * 97.7612% (0.12 2.72 10.02) = 99.999% kept HN LYS+ 66 - HB2 ASP- 82 21.54 +/- 5.12 0.072% * 0.7177% (0.12 0.02 0.02) = 0.001% HN GLY 30 - HB2 ASP- 82 16.80 +/- 2.69 0.079% * 0.5902% (0.10 0.02 0.02) = 0.000% HN GLU- 54 - HB2 ASP- 82 28.12 +/- 4.62 0.008% * 0.9308% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.188, support = 2.21, residual support = 15.3: O HN ASP- 115 - HB3 ASP- 115 3.02 +/- 0.56 96.015% * 99.6542% (0.19 10.0 2.21 15.32) = 99.998% kept HN MET 118 - HB3 ASP- 115 8.20 +/- 1.64 3.396% * 0.0413% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 ASP- 115 12.82 +/- 3.40 0.484% * 0.0970% (0.18 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 115 11.71 +/- 1.80 0.066% * 0.0451% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 ASP- 115 15.78 +/- 4.22 0.027% * 0.0451% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 19.70 +/- 5.85 0.007% * 0.0155% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 ASP- 115 26.14 +/- 7.63 0.002% * 0.0343% (0.06 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASP- 115 23.51 +/- 4.20 0.001% * 0.0451% (0.08 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 ASP- 115 25.57 +/- 4.50 0.001% * 0.0224% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3706 (8.26, 2.53, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.206, support = 2.21, residual support = 15.3: O HN ASP- 115 - HB2 ASP- 115 3.30 +/- 0.47 95.880% * 99.6542% (0.21 10.0 2.21 15.32) = 99.998% kept HN MET 118 - HB2 ASP- 115 7.70 +/- 1.71 3.585% * 0.0413% (0.09 1.0 0.02 0.02) = 0.002% HN THR 106 - HB2 ASP- 115 12.66 +/- 3.13 0.306% * 0.0970% (0.20 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 115 11.57 +/- 1.80 0.156% * 0.0451% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 ASP- 115 15.62 +/- 4.27 0.060% * 0.0451% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB2 ASP- 115 19.91 +/- 5.47 0.009% * 0.0155% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB2 ASP- 115 26.31 +/- 7.12 0.003% * 0.0343% (0.07 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASP- 115 23.67 +/- 3.92 0.001% * 0.0451% (0.09 1.0 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 25.75 +/- 4.16 0.001% * 0.0224% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.0851, support = 0.02, residual support = 0.02: HA ASN 89 - HB2 ASP- 115 12.41 +/- 2.01 73.128% * 10.4615% (0.04 0.02 0.02) = 48.455% kept HA ILE 19 - HB2 ASP- 115 16.18 +/- 2.01 17.348% * 26.7017% (0.10 0.02 0.02) = 29.339% kept HA THR 95 - HB2 ASP- 115 21.41 +/- 3.41 6.351% * 47.5845% (0.18 0.02 0.02) = 19.140% kept HA SER 69 - HB2 ASP- 115 22.77 +/- 2.90 3.173% * 15.2523% (0.06 0.02 0.02) = 3.065% kept Distance limit 5.50 A violated in 20 structures by 6.15 A, eliminated. Peak unassigned. Peak 3708 (4.86, 2.72, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.0803, support = 0.02, residual support = 0.02: HA ASN 89 - HB3 ASP- 115 12.55 +/- 1.82 71.707% * 10.4615% (0.04 0.02 0.02) = 46.276% kept HA ILE 19 - HB3 ASP- 115 16.20 +/- 1.95 17.917% * 26.7017% (0.09 0.02 0.02) = 29.513% kept HA THR 95 - HB3 ASP- 115 21.31 +/- 3.63 7.244% * 47.5845% (0.16 0.02 0.02) = 21.265% kept HA SER 69 - HB3 ASP- 115 22.68 +/- 2.91 3.132% * 15.2523% (0.05 0.02 0.02) = 2.946% kept Distance limit 5.50 A violated in 20 structures by 6.20 A, eliminated. Peak unassigned. Peak 3709 (5.08, 2.60, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3710 (7.33, 3.17, 42.79 ppm): 30 chemical-shift based assignments, quality = 0.58, support = 3.95, residual support = 51.4: O QD PHE 34 - HB3 PHE 34 2.50 +/- 0.18 86.575% * 85.2685% (0.58 10.0 3.95 51.42) = 99.490% kept QE PHE 34 - HB3 PHE 34 4.48 +/- 0.05 2.666% * 14.1367% (0.80 1.0 2.41 51.42) = 0.508% kept HZ2 TRP 51 - HA1 GLY 58 6.51 +/- 2.88 8.614% * 0.0100% (0.07 1.0 0.02 2.42) = 0.001% HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 0.553% * 0.1174% (0.80 1.0 0.02 51.42) = 0.001% QE PHE 34 - HE3 LYS+ 72 11.63 +/- 3.80 0.585% * 0.0170% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 72 11.68 +/- 3.85 0.371% * 0.0123% (0.08 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 72 13.57 +/- 4.20 0.151% * 0.0170% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA1 GLY 58 10.61 +/- 3.04 0.313% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB3 PHE 34 13.44 +/- 3.31 0.016% * 0.0760% (0.52 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 17.26 +/- 3.66 0.007% * 0.0712% (0.48 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 81 8.35 +/- 1.13 0.088% * 0.0055% (0.04 1.0 0.02 6.68) = 0.000% HN ARG+ 84 - HE3 LYS+ 72 14.19 +/- 3.64 0.029% * 0.0103% (0.07 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 20.43 +/- 3.25 0.001% * 0.1174% (0.80 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 25.83 +/- 9.34 0.010% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 81 19.23 +/- 4.48 0.005% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 81 18.55 +/- 4.07 0.003% * 0.0091% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 18.85 +/- 4.74 0.003% * 0.0110% (0.07 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.54 +/- 2.52 0.003% * 0.0100% (0.07 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 16.35 +/- 2.58 0.002% * 0.0073% (0.05 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 17.36 +/- 2.86 0.001% * 0.0100% (0.07 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 81 20.76 +/- 4.34 0.001% * 0.0091% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 19.85 +/- 4.35 0.001% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 72 24.38 +/- 4.40 0.000% * 0.0170% (0.12 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 20.96 +/- 3.94 0.001% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 21.97 +/- 4.41 0.001% * 0.0048% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.69 +/- 5.13 0.000% * 0.0061% (0.04 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 81 28.80 +/- 6.73 0.000% * 0.0091% (0.06 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 23.19 +/- 4.11 0.000% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 27.28 +/- 5.31 0.000% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 81 27.37 +/- 4.68 0.000% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 20 chemical-shift based assignments, quality = 0.639, support = 4.15, residual support = 51.4: O HN PHE 34 - HB3 PHE 34 3.10 +/- 0.60 88.151% * 99.6093% (0.64 10.0 4.15 51.42) = 99.997% kept HN THR 95 - HB3 PHE 34 10.39 +/- 3.47 1.127% * 0.1039% (0.67 1.0 0.02 0.02) = 0.001% HN SER 69 - HE3 LYS+ 72 9.09 +/- 3.66 7.877% * 0.0116% (0.07 1.0 0.02 0.34) = 0.001% HN THR 95 - HE3 LYS+ 72 8.20 +/- 2.13 1.573% * 0.0150% (0.10 1.0 0.02 4.62) = 0.000% HN SER 69 - HB3 PHE 34 10.25 +/- 3.19 0.277% * 0.0805% (0.52 1.0 0.02 0.02) = 0.000% HN VAL 62 - HA1 GLY 58 8.30 +/- 1.79 0.873% * 0.0064% (0.04 1.0 0.02 7.83) = 0.000% HN PHE 34 - HE3 LYS+ 72 14.23 +/- 4.44 0.067% * 0.0144% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB3 PHE 34 19.23 +/- 3.07 0.005% * 0.0755% (0.48 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 81 22.80 +/- 5.65 0.021% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 18.91 +/- 3.25 0.006% * 0.0085% (0.05 1.0 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 17.57 +/- 2.74 0.007% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 19.73 +/- 3.29 0.003% * 0.0089% (0.06 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 81 20.07 +/- 2.90 0.003% * 0.0081% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 72 22.37 +/- 4.53 0.002% * 0.0109% (0.07 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 25.75 +/- 5.47 0.003% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 81 22.42 +/- 3.51 0.001% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 30.18 +/- 6.25 0.001% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 24.00 +/- 3.43 0.001% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 81 30.55 +/- 5.92 0.001% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 26.84 +/- 3.52 0.000% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3712 (8.78, 2.60, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 4.14, residual support = 51.4: O HN PHE 34 - HB2 PHE 34 3.17 +/- 0.46 97.784% * 99.3129% (0.36 10.0 4.14 51.42) = 99.998% kept HN THR 95 - HB2 PHE 34 10.87 +/- 3.55 0.458% * 0.2036% (0.74 1.0 0.02 0.02) = 0.001% HN SER 69 - HB2 PHE 34 10.78 +/- 2.77 0.463% * 0.1883% (0.69 1.0 0.02 0.02) = 0.001% HN VAL 62 - HA1 GLY 58 8.30 +/- 1.79 1.274% * 0.0264% (0.10 1.0 0.02 7.83) = 0.000% HN SER 69 - HA1 GLY 58 17.57 +/- 2.74 0.008% * 0.0789% (0.29 1.0 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 19.73 +/- 3.29 0.005% * 0.0853% (0.31 1.0 0.02 0.02) = 0.000% HN VAL 62 - HB2 PHE 34 19.70 +/- 2.96 0.004% * 0.0630% (0.23 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 18.91 +/- 3.25 0.004% * 0.0416% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3713 (5.08, 3.17, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3714 (4.79, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3715 (4.79, 1.93, 41.57 ppm): 12 chemical-shift based assignments, quality = 0.335, support = 0.02, residual support = 0.744: HA LYS+ 113 - HB2 LEU 23 16.46 +/- 7.72 21.944% * 18.2399% (0.47 0.02 1.41) = 52.154% kept HA GLU- 107 - HB2 LEU 23 20.64 +/- 7.86 11.623% * 8.8586% (0.23 0.02 0.02) = 13.417% kept HA MET 97 - HB ILE 29 11.86 +/- 2.89 30.219% * 1.9871% (0.05 0.02 0.02) = 7.824% kept HA LYS+ 113 - HB ILE 29 16.05 +/- 4.81 4.226% * 11.8884% (0.31 0.02 0.02) = 6.546% kept HA MET 97 - HB2 LEU 23 14.93 +/- 3.49 12.308% * 3.0487% (0.08 0.02 0.02) = 4.890% kept HA ASP- 115 - HB2 LEU 23 20.11 +/- 6.61 3.148% * 11.1867% (0.29 0.02 0.02) = 4.589% kept HA ASN 89 - HB ILE 29 14.42 +/- 2.30 7.882% * 3.1669% (0.08 0.02 0.02) = 3.253% kept HA ASN 89 - HB2 LEU 23 16.59 +/- 3.26 4.207% * 4.8588% (0.13 0.02 0.02) = 2.663% kept HA GLU- 107 - HB ILE 29 21.33 +/- 4.89 2.197% * 5.7739% (0.15 0.02 0.02) = 1.653% kept HA PRO 116 - HB2 LEU 23 20.21 +/- 5.68 0.722% * 14.3480% (0.37 0.02 0.02) = 1.350% kept HA PRO 116 - HB ILE 29 19.88 +/- 2.94 0.795% * 9.3517% (0.24 0.02 0.02) = 0.968% kept HA ASP- 115 - HB ILE 29 19.98 +/- 3.58 0.730% * 7.2912% (0.19 0.02 0.02) = 0.694% kept Distance limit 5.50 A violated in 17 structures by 2.60 A, eliminated. Peak unassigned. Peak 3717 (2.72, 1.93, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.198, support = 3.39, residual support = 32.2: HB3 PHE 21 - HB ILE 29 5.01 +/- 1.31 53.279% * 30.4848% (0.16 4.12 44.88) = 70.591% kept HB3 PHE 21 - HB2 LEU 23 6.16 +/- 1.47 21.002% * 15.8336% (0.25 1.39 1.12) = 14.453% kept HA1 GLY 58 - HB2 LEU 23 8.70 +/- 1.89 5.763% * 33.9402% (0.50 1.50 3.16) = 8.501% kept HE3 LYS+ 20 - HB ILE 29 8.06 +/- 2.46 12.112% * 11.2659% (0.09 2.66 0.96) = 5.930% kept HA1 GLY 58 - HB ILE 29 10.48 +/- 1.87 1.255% * 6.8523% (0.32 0.46 0.02) = 0.374% HE3 LYS+ 20 - HB2 LEU 23 10.43 +/- 2.69 3.410% * 0.7185% (0.14 0.11 0.02) = 0.106% HB3 ASP- 115 - HB2 LEU 23 19.85 +/- 7.25 3.110% * 0.3206% (0.35 0.02 0.02) = 0.043% HE3 LYS+ 120 - HB2 LEU 23 24.87 +/- 8.29 0.027% * 0.2272% (0.25 0.02 0.02) = 0.000% HB3 ASP- 115 - HB ILE 29 19.90 +/- 3.74 0.028% * 0.2090% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB ILE 29 25.23 +/- 5.78 0.014% * 0.1481% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3718 (0.28, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3719 (0.28, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.442, support = 3.85, residual support = 43.7: O T QD2 LEU 23 - HB2 LEU 23 2.62 +/- 0.43 77.105% * 58.5854% (0.47 10.0 10.00 4.23 51.31) = 82.651% kept T QD2 LEU 23 - HB ILE 29 5.78 +/- 2.72 22.895% * 41.4146% (0.33 1.0 10.00 2.01 7.55) = 17.349% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3720 (0.61, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 3.19, residual support = 48.3: O T QD1 LEU 23 - HB2 LEU 23 2.65 +/- 0.45 90.598% * 58.5854% (0.23 10.0 10.00 3.23 51.31) = 93.165% kept T QD1 LEU 23 - HB ILE 29 6.02 +/- 2.10 9.402% * 41.4146% (0.16 1.0 10.00 2.67 7.55) = 6.835% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3721 (0.62, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 3 chemical-shift based assignments, quality = 0.0737, support = 0.02, residual support = 0.02: HA LYS+ 72 - HB3 ASP- 82 12.54 +/- 3.89 55.080% * 29.2518% (0.08 0.02 0.02) = 58.523% kept HA ASN 89 - HB3 ASP- 82 13.16 +/- 1.49 41.248% * 23.4751% (0.06 0.02 0.02) = 35.171% kept HA ASP- 25 - HB3 ASP- 82 24.88 +/- 5.59 3.672% * 47.2731% (0.12 0.02 0.02) = 6.305% kept Distance limit 5.50 A violated in 19 structures by 5.22 A, eliminated. Peak unassigned. Peak 3723 (-0.07, 2.10, 41.75 ppm): 4 chemical-shift based assignments, quality = 0.116, support = 4.33, residual support = 50.5: O T QD1 LEU 43 - HB3 LEU 43 2.51 +/- 0.43 49.590% * 55.9502% (0.13 10.0 10.00 4.29 50.54) = 57.495% kept O T QD1 LEU 43 - HB2 LEU 43 2.55 +/- 0.41 47.057% * 43.5741% (0.10 10.0 10.00 4.38 50.54) = 42.490% kept QD1 LEU 74 - HB2 LEU 43 9.51 +/- 3.32 2.839% * 0.2083% (0.48 1.0 1.00 0.02 0.02) = 0.012% QD1 LEU 74 - HB3 LEU 43 9.70 +/- 3.12 0.514% * 0.2674% (0.61 1.0 1.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 2 diagonal assignments: HB3 LEU 43 - HB3 LEU 43 (0.79) kept HB2 LEU 43 - HB2 LEU 43 (0.11) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 3.38, residual support = 50.5: O HA LEU 43 - HB3 LEU 43 2.58 +/- 0.30 44.724% * 54.7041% (0.73 10.0 2.71 50.54) = 52.061% kept O HA LEU 43 - HB2 LEU 43 2.50 +/- 0.27 52.875% * 42.6036% (0.56 10.0 4.10 50.54) = 47.935% kept HA ILE 48 - HB2 LEU 43 9.88 +/- 1.86 0.060% * 1.2395% (0.67 1.0 0.49 0.02) = 0.002% HA ILE 48 - HB3 LEU 43 9.78 +/- 1.76 0.055% * 1.1073% (0.86 1.0 0.34 0.02) = 0.001% HA LYS+ 44 - HB3 LEU 43 4.87 +/- 0.60 1.125% * 0.0133% (0.18 1.0 0.02 8.39) = 0.000% HA LYS+ 44 - HB2 LEU 43 4.84 +/- 0.57 1.145% * 0.0103% (0.14 1.0 0.02 8.39) = 0.000% HB3 SER 27 - HB2 LEU 43 13.52 +/- 2.98 0.006% * 0.0426% (0.56 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB3 LEU 43 13.41 +/- 2.52 0.004% * 0.0547% (0.73 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LEU 43 15.75 +/- 2.87 0.002% * 0.0561% (0.74 1.0 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 LEU 43 16.77 +/- 3.41 0.001% * 0.0702% (0.93 1.0 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 16.75 +/- 3.42 0.001% * 0.0546% (0.72 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 LEU 43 15.69 +/- 2.68 0.001% * 0.0437% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3726 (3.48, 2.10, 41.75 ppm): 14 chemical-shift based assignments, quality = 0.571, support = 2.53, residual support = 2.88: HD3 PRO 31 - HB3 LEU 43 8.75 +/- 2.98 9.455% * 34.9429% (0.82 3.02 4.52) = 28.677% kept HD3 PRO 31 - HB2 LEU 43 8.69 +/- 2.86 10.961% * 29.0313% (0.64 3.22 4.52) = 27.621% kept HA1 GLY 30 - HB2 LEU 43 8.50 +/- 3.03 15.645% * 12.4491% (0.39 2.28 1.04) = 16.906% kept HA1 GLY 30 - HB3 LEU 43 8.59 +/- 3.12 11.973% * 11.6248% (0.50 1.66 1.04) = 12.082% kept HB3 SER 69 - HB3 LEU 43 8.00 +/- 2.51 16.961% * 5.0754% (0.24 1.52 0.26) = 7.472% kept HB3 SER 69 - HB2 LEU 43 7.71 +/- 2.45 20.412% * 3.2169% (0.18 1.24 0.26) = 5.700% kept HA ILE 48 - HB2 LEU 43 9.88 +/- 1.86 6.213% * 1.5243% (0.22 0.49 0.02) = 0.822% kept HA ILE 48 - HB3 LEU 43 9.78 +/- 1.76 5.758% * 1.3618% (0.28 0.34 0.02) = 0.681% kept HA1 GLY 71 - HB3 LEU 43 11.98 +/- 2.57 1.075% * 0.2230% (0.79 0.02 0.02) = 0.021% HA1 GLY 71 - HB2 LEU 43 11.63 +/- 2.44 0.968% * 0.1737% (0.62 0.02 0.02) = 0.015% HA ASN 89 - HB3 LEU 43 15.75 +/- 2.87 0.180% * 0.1116% (0.40 0.02 0.02) = 0.002% HA ASN 89 - HB2 LEU 43 15.69 +/- 2.68 0.148% * 0.0870% (0.31 0.02 0.02) = 0.001% HA VAL 80 - HB2 LEU 43 18.07 +/- 3.91 0.144% * 0.0780% (0.28 0.02 0.02) = 0.001% HA VAL 80 - HB3 LEU 43 18.32 +/- 3.66 0.108% * 0.1002% (0.36 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 2.25, residual support = 8.57: HB3 SER 69 - HB ILE 68 6.05 +/- 0.50 49.008% * 67.0216% (0.23 2.53 9.52) = 85.276% kept HA1 GLY 30 - HB ILE 68 8.46 +/- 3.41 16.887% * 26.1807% (0.31 0.74 2.09) = 11.479% kept HD3 PRO 31 - HB ILE 68 8.41 +/- 3.53 20.322% * 5.9797% (0.12 0.44 6.59) = 3.155% kept HA1 GLY 71 - HB ILE 68 9.07 +/- 2.26 10.858% * 0.2491% (0.11 0.02 0.02) = 0.070% HA ILE 48 - HB ILE 68 11.45 +/- 1.68 2.505% * 0.2516% (0.11 0.02 0.02) = 0.016% HA ASN 89 - HB ILE 68 14.61 +/- 2.71 0.420% * 0.3174% (0.14 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: HA1 GLY 30 - HA1 GLY 30 (0.56) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 2 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.32) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.20) kept Peak 3730 (3.71, 3.16, 43.82 ppm): 8 chemical-shift based assignments, quality = 0.272, support = 0.737, residual support = 2.07: HA ASN 89 - HD3 ARG+ 84 9.75 +/- 2.12 11.216% * 88.3734% (0.33 0.90 1.06) = 76.161% kept HD2 PRO 52 - HD2 ARG+ 53 6.11 +/- 1.14 68.437% * 3.9860% (0.06 0.24 6.02) = 20.959% kept HA ILE 48 - HD2 ARG+ 53 9.75 +/- 2.88 19.567% * 1.8850% (0.32 0.02 0.02) = 2.834% kept HA LEU 43 - HD3 ARG+ 84 20.39 +/- 4.25 0.462% * 0.7367% (0.12 0.02 0.02) = 0.026% HA LEU 43 - HD2 ARG+ 53 16.32 +/- 2.90 0.239% * 0.5336% (0.09 0.02 0.02) = 0.010% HA ILE 48 - HD3 ARG+ 84 23.68 +/- 4.36 0.033% * 2.6023% (0.44 0.02 0.02) = 0.007% HA ASN 89 - HD2 ARG+ 53 24.37 +/- 4.20 0.023% * 1.4189% (0.24 0.02 0.02) = 0.003% HD2 PRO 52 - HD3 ARG+ 84 27.34 +/- 5.54 0.023% * 0.4640% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.13 A, kept. Peak 3731 (2.63, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.32) kept Peak 3732 (2.63, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3733 (2.46, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 3734 (2.47, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3735 (1.63, 2.65, 41.23 ppm): 11 chemical-shift based assignments, quality = 0.159, support = 3.17, residual support = 4.91: HG3 LYS+ 78 - HB3 ASP- 82 4.69 +/- 1.51 69.378% * 68.3239% (0.17 3.15 4.96) = 89.590% kept HG3 ARG+ 84 - HB3 ASP- 82 6.74 +/- 1.48 19.453% * 28.0066% (0.07 3.35 4.60) = 10.297% kept HB ILE 100 - HB3 ASP- 82 14.08 +/- 5.17 5.844% * 0.6192% (0.24 0.02 0.02) = 0.068% HG12 ILE 101 - HB3 ASP- 82 15.31 +/- 5.39 3.205% * 0.6192% (0.24 0.02 0.02) = 0.038% HB3 LEU 17 - HB3 ASP- 82 13.00 +/- 3.41 1.570% * 0.1175% (0.05 0.02 0.02) = 0.003% HB3 MET 97 - HB3 ASP- 82 15.83 +/- 4.15 0.221% * 0.3007% (0.12 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 ASP- 82 16.90 +/- 4.88 0.141% * 0.2070% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 ASP- 82 17.13 +/- 4.52 0.111% * 0.1865% (0.07 0.02 0.02) = 0.000% HB2 LEU 67 - HB3 ASP- 82 20.06 +/- 4.36 0.030% * 0.6192% (0.24 0.02 0.02) = 0.000% HG LEU 23 - HB3 ASP- 82 21.51 +/- 4.36 0.017% * 0.6473% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB3 ASP- 82 19.55 +/- 4.06 0.030% * 0.3529% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 3736 (1.64, 2.17, 41.26 ppm): 9 chemical-shift based assignments, quality = 0.137, support = 2.76, residual support = 4.78: HG3 LYS+ 78 - HB2 ASP- 82 5.42 +/- 1.73 59.240% * 35.9883% (0.11 2.71 4.96) = 58.957% kept HG3 ARG+ 84 - HB2 ASP- 82 6.65 +/- 1.22 24.794% * 58.8599% (0.17 2.88 4.60) = 40.358% kept HB ILE 100 - HB2 ASP- 82 13.28 +/- 5.36 9.750% * 2.2188% (0.21 0.09 0.02) = 0.598% kept HG12 ILE 101 - HB2 ASP- 82 14.68 +/- 5.38 5.272% * 0.5028% (0.21 0.02 0.02) = 0.073% HB3 MET 97 - HB2 ASP- 82 14.94 +/- 4.14 0.616% * 0.5940% (0.25 0.02 0.02) = 0.010% HB3 ARG+ 22 - HB2 ASP- 82 18.66 +/- 3.98 0.071% * 0.6492% (0.27 0.02 0.02) = 0.001% HG LEU 23 - HB2 ASP- 82 20.63 +/- 4.34 0.063% * 0.5644% (0.24 0.02 0.02) = 0.001% HB2 LEU 67 - HB2 ASP- 82 19.23 +/- 4.25 0.064% * 0.5028% (0.21 0.02 0.02) = 0.001% HB3 MET 126 - HB2 ASP- 82 20.44 +/- 7.48 0.131% * 0.1199% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.16 A, kept. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.417, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HB3 ASP- 115 16.35 +/- 6.15 100.000% *100.0000% (0.42 10.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 10.87 A, eliminated. Peak unassigned. Peak 3739 (0.28, 1.93, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.827, support = 4.23, residual support = 51.3: O T QD2 LEU 23 - HB2 LEU 23 2.62 +/- 0.43 100.000% *100.0000% (0.83 10.0 10.00 4.23 51.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3741 (1.93, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3742 (1.75, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.78) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.395, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HB2 LEU 23 10.58 +/- 2.42 27.359% * 22.4914% (0.55 0.02 0.02) = 49.985% kept HB ILE 48 - HB2 LEU 23 9.26 +/- 3.01 50.391% * 7.7405% (0.19 0.02 0.02) = 31.684% kept HB3 ARG+ 53 - HB2 LEU 23 11.55 +/- 2.88 17.657% * 7.7405% (0.19 0.02 0.02) = 11.102% kept HB2 ARG+ 84 - HB2 LEU 23 20.47 +/- 4.49 1.706% * 25.2466% (0.61 0.02 0.02) = 3.499% kept HB VAL 94 - HB2 LEU 23 18.18 +/- 2.68 1.107% * 29.0405% (0.70 0.02 0.02) = 2.611% kept HB3 GLU- 18 - HB2 LEU 23 16.39 +/- 1.78 1.780% * 7.7405% (0.19 0.02 0.02) = 1.119% kept Distance limit 5.50 A violated in 15 structures by 2.09 A, eliminated. Peak unassigned. Peak 3745 (0.93, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3746 (1.63, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3747 (8.30, 2.13, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.08, residual support = 37.5: O HN ASP- 28 - HB2 ASP- 28 3.42 +/- 0.44 94.407% * 99.6543% (0.35 10.0 3.08 37.54) = 99.995% kept HN VAL 99 - HB2 ASP- 28 10.84 +/- 4.00 5.008% * 0.0888% (0.31 1.0 0.02 0.36) = 0.005% HN ASN 76 - HB2 ASP- 28 16.57 +/- 4.14 0.295% * 0.0424% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 28 14.49 +/- 4.13 0.123% * 0.0468% (0.16 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB2 ASP- 28 15.96 +/- 5.44 0.138% * 0.0306% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASP- 28 15.99 +/- 3.56 0.029% * 0.1372% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.429, support = 4.73, residual support = 32.4: HN ILE 29 - HB2 ASP- 28 3.71 +/- 0.43 93.790% * 90.8840% (0.43 4.76 32.58) = 99.340% kept HN LEU 23 - HB2 ASP- 28 7.21 +/- 1.78 6.210% * 9.1160% (0.23 0.88 0.13) = 0.660% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 6.16, residual support = 32.6: HN ILE 29 - HB3 ASP- 28 3.53 +/- 0.47 94.772% * 99.8242% (0.43 6.16 32.58) = 99.990% kept HN LEU 23 - HB3 ASP- 28 7.06 +/- 1.63 5.228% * 0.1758% (0.23 0.02 0.13) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 1 chemical-shift based assignment, quality = 0.0954, support = 6.94, residual support = 58.5: HN GLU- 18 - HB2 LEU 17 3.88 +/- 0.57 100.000% *100.0000% (0.10 6.94 58.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 1 diagonal assignment: HA1 GLY 92 - HA1 GLY 92 (0.28) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.129, support = 2.73, residual support = 14.5: O HN ALA 93 - HA1 GLY 92 3.34 +/- 0.20 99.998% * 99.4325% (0.13 10.0 2.73 14.46) = 100.000% kept HN LYS+ 63 - HA1 GLY 92 24.39 +/- 3.37 0.001% * 0.3505% (0.46 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 92 26.62 +/- 3.92 0.001% * 0.2169% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.147, support = 2.49, residual support = 14.5: O HN ALA 93 - HA2 GLY 92 3.30 +/- 0.22 99.998% * 99.4325% (0.15 10.0 2.49 14.46) = 100.000% kept HN LYS+ 63 - HA2 GLY 92 24.94 +/- 3.68 0.001% * 0.3505% (0.52 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA2 GLY 92 27.29 +/- 4.36 0.001% * 0.2169% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.459, support = 2.6, residual support = 10.4: O HN GLY 92 - HA2 GLY 92 2.78 +/- 0.22 91.009% * 99.6262% (0.46 10.0 2.60 10.36) = 99.993% kept HN LEU 74 - HA2 GLY 92 7.62 +/- 3.28 5.392% * 0.0834% (0.38 1.0 0.02 0.02) = 0.005% HN GLU- 18 - HA2 GLY 92 7.02 +/- 1.89 3.500% * 0.0472% (0.22 1.0 0.02 0.10) = 0.002% HN LYS+ 113 - HA2 GLY 92 13.41 +/- 3.52 0.057% * 0.1138% (0.52 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA2 GLY 92 14.66 +/- 4.33 0.042% * 0.1138% (0.52 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 27.20 +/- 4.51 0.000% * 0.0155% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 3.62, residual support = 15.1: O HN LYS+ 72 - HA1 GLY 71 2.70 +/- 0.39 99.963% * 99.9063% (0.32 10.0 3.62 15.06) = 100.000% kept HN LEU 43 - HA1 GLY 71 13.15 +/- 2.65 0.037% * 0.0937% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3761 (8.87, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3762 (8.26, 1.47, 46.81 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 4.4, residual support = 52.4: O HN LEU 67 - HB3 LEU 67 3.54 +/- 0.39 99.064% * 99.2326% (0.19 10.0 4.40 52.40) = 99.999% kept HN SER 49 - HB3 LEU 67 10.13 +/- 2.53 0.879% * 0.0524% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LEU 67 15.87 +/- 3.07 0.028% * 0.0775% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 LEU 67 18.20 +/- 3.42 0.016% * 0.0708% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LEU 67 22.39 +/- 3.73 0.003% * 0.1886% (0.36 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 67 22.40 +/- 3.06 0.003% * 0.1869% (0.36 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LEU 67 21.10 +/- 3.76 0.006% * 0.0992% (0.19 1.0 0.02 0.02) = 0.000% HN MET 118 - HB3 LEU 67 26.07 +/- 2.71 0.001% * 0.0918% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3763 (7.34, 7.34, 48.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3764 (6.89, 6.89, 48.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3765 (3.61, 3.61, 50.61 ppm): 3 chemical-shift based assignments, quality = 0.203, support = 6.56, residual support = 53.3: HA ASN 89 - HD2 PRO 104 3.31 +/- 0.72 99.134% * 99.1656% (0.20 6.56 53.28) = 99.996% kept HD2 PRO 112 - HD2 PRO 104 9.98 +/- 2.73 0.859% * 0.4030% (0.27 0.02 0.02) = 0.004% HA ILE 48 - HD2 PRO 104 19.87 +/- 3.26 0.007% * 0.4315% (0.29 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 2 structures by 0.32 A, kept. Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: HD3 PRO 104 - HD3 PRO 104 (0.74) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 4 chemical-shift based assignments, quality = 0.117, support = 0.02, residual support = 0.02: HB2 PRO 86 - HD2 PRO 104 8.20 +/- 2.09 82.974% * 10.5951% (0.05 0.02 0.02) = 56.398% kept HB VAL 80 - HD2 PRO 104 13.12 +/- 3.64 15.216% * 41.6492% (0.20 0.02 0.02) = 40.656% kept HA1 GLY 58 - HD2 PRO 104 20.69 +/- 4.40 1.105% * 30.6332% (0.15 0.02 0.02) = 2.171% kept HG2 GLU- 56 - HD2 PRO 104 23.18 +/- 4.82 0.706% * 17.1225% (0.08 0.02 0.02) = 0.775% kept Distance limit 5.50 A violated in 16 structures by 2.35 A, eliminated. Peak unassigned. Peak 3768 (1.36, 3.46, 50.99 ppm): 10 chemical-shift based assignments, quality = 0.35, support = 3.01, residual support = 10.7: HB3 LYS+ 20 - HD3 PRO 31 5.47 +/- 1.08 29.196% * 36.8273% (0.40 3.39 11.62) = 47.457% kept HB2 LYS+ 20 - HD3 PRO 31 5.73 +/- 1.22 24.801% * 22.3551% (0.24 3.39 11.62) = 24.472% kept HG3 LYS+ 20 - HD3 PRO 31 6.17 +/- 1.12 18.679% * 21.6900% (0.32 2.47 11.62) = 17.882% kept HG13 ILE 19 - HD3 PRO 31 7.47 +/- 2.02 13.097% * 16.3014% (0.45 1.34 2.47) = 9.424% kept HG LEU 74 - HD3 PRO 31 9.17 +/- 2.63 8.669% * 1.8435% (0.27 0.26 0.02) = 0.705% kept QB ALA 91 - HD3 PRO 31 10.38 +/- 2.55 2.891% * 0.2703% (0.50 0.02 0.02) = 0.034% HG3 ARG+ 22 - HD3 PRO 31 10.22 +/- 2.08 1.969% * 0.2501% (0.46 0.02 0.02) = 0.022% HB2 LEU 17 - HD3 PRO 31 11.59 +/- 2.02 0.442% * 0.1017% (0.19 0.02 0.02) = 0.002% QG2 THR 39 - HD3 PRO 31 12.88 +/- 2.29 0.221% * 0.1534% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 78 - HD3 PRO 31 18.42 +/- 3.37 0.033% * 0.2071% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 20 chemical-shift based assignments, quality = 0.269, support = 2.3, residual support = 10.7: HB3 LYS+ 20 - HD2 PRO 31 5.73 +/- 1.15 16.598% * 29.1355% (0.31 2.22 11.62) = 41.409% kept HB2 LYS+ 20 - HD2 PRO 31 6.14 +/- 1.15 12.124% * 25.9069% (0.19 3.25 11.62) = 26.896% kept HG3 LYS+ 20 - HD2 PRO 31 6.42 +/- 1.36 12.436% * 20.6642% (0.25 1.95 11.62) = 22.005% kept HG13 ILE 19 - HD2 PRO 31 7.59 +/- 2.28 4.693% * 16.6975% (0.35 1.14 2.47) = 6.710% kept QB ALA 91 - HD2 PRO 104 7.08 +/- 0.98 8.022% * 1.8678% (0.46 0.10 0.02) = 1.283% kept HG LEU 74 - HD2 PRO 31 9.52 +/- 3.23 5.100% * 2.2296% (0.21 0.26 0.02) = 0.974% kept HB2 LEU 17 - HD2 PRO 104 6.33 +/- 2.25 19.628% * 0.1447% (0.17 0.02 0.02) = 0.243% HG3 LYS+ 20 - HD2 PRO 104 9.80 +/- 2.39 3.866% * 0.2493% (0.30 0.02 0.02) = 0.083% HG13 ILE 19 - HD2 PRO 104 9.75 +/- 2.49 2.572% * 0.3457% (0.41 0.02 0.02) = 0.076% HG3 ARG+ 22 - HD2 PRO 31 10.51 +/- 2.25 2.849% * 0.3025% (0.36 0.02 0.02) = 0.074% HG LEU 74 - HD2 PRO 104 8.82 +/- 2.70 3.683% * 0.2056% (0.25 0.02 0.02) = 0.065% HB3 LYS+ 20 - HD2 PRO 104 9.47 +/- 2.54 2.314% * 0.3086% (0.37 0.02 0.02) = 0.061% HB2 LYS+ 20 - HD2 PRO 104 9.56 +/- 2.73 3.481% * 0.1876% (0.22 0.02 0.02) = 0.056% QB ALA 91 - HD2 PRO 31 10.69 +/- 2.61 1.309% * 0.3270% (0.39 0.02 0.02) = 0.037% HG3 ARG+ 22 - HD2 PRO 104 13.89 +/- 3.86 0.708% * 0.3558% (0.43 0.02 0.02) = 0.022% HB2 LEU 17 - HD2 PRO 31 11.83 +/- 2.60 0.372% * 0.1230% (0.15 0.02 0.02) = 0.004% QG2 THR 39 - HD2 PRO 31 12.84 +/- 2.29 0.152% * 0.1855% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 78 - HD2 PRO 104 16.06 +/- 2.89 0.050% * 0.2945% (0.35 0.02 0.02) = 0.001% HG2 LYS+ 78 - HD2 PRO 31 18.60 +/- 3.63 0.022% * 0.2504% (0.30 0.02 0.02) = 0.000% QG2 THR 39 - HD2 PRO 104 17.87 +/- 2.58 0.022% * 0.2182% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3770 (2.08, 3.93, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3771 (1.99, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3772 (3.77, 3.45, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.0481, support = 1.61, residual support = 3.33: HA LEU 43 - HD3 PRO 31 9.29 +/- 2.67 30.439% * 54.6209% (0.04 1.98 4.52) = 60.132% kept HA LYS+ 44 - HD3 PRO 31 9.49 +/- 2.82 27.524% * 36.8594% (0.05 1.14 1.67) = 36.693% kept HA ASN 89 - HD3 PRO 31 11.14 +/- 1.87 14.289% * 2.2433% (0.17 0.02 0.02) = 1.159% kept HB3 SER 27 - HD3 PRO 31 11.52 +/- 1.81 9.444% * 2.6409% (0.20 0.02 0.02) = 0.902% kept HA ILE 48 - HD3 PRO 31 11.55 +/- 1.92 6.957% * 2.3839% (0.18 0.02 0.02) = 0.600% kept HD3 PRO 104 - HD3 PRO 31 12.42 +/- 2.97 11.348% * 1.2516% (0.09 0.02 0.02) = 0.514% kept Distance limit 5.50 A violated in 14 structures by 1.55 A, kept. Not enough quality. Peak unassigned. Peak 3773 (7.08, 7.08, 50.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3774 (7.33, 7.33, 50.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3775 (7.21, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 0.02, residual support = 0.02: HH2 TRP 51 - QD1 ILE 101 13.23 +/- 3.21 62.743% * 40.7736% (0.13 0.02 0.02) = 53.690% kept HN TRP 51 - QD1 ILE 101 14.75 +/- 3.85 37.257% * 59.2264% (0.18 0.02 0.02) = 46.310% kept Distance limit 5.50 A violated in 20 structures by 6.52 A, eliminated. Peak unassigned. Peak 3776 (7.55, 0.55, 10.88 ppm): 3 chemical-shift based assignments, quality = 0.0827, support = 0.02, residual support = 0.02: HN ASP- 82 - QD1 ILE 101 12.85 +/- 3.95 49.943% * 24.4811% (0.06 0.02 0.02) = 39.278% kept HD22 ASN 119 - QD1 ILE 101 16.49 +/- 3.77 26.377% * 37.7594% (0.10 0.02 0.02) = 31.997% kept HN VAL 65 - QD1 ILE 101 15.74 +/- 4.00 23.680% * 37.7594% (0.10 0.02 0.02) = 28.725% kept Distance limit 5.50 A violated in 17 structures by 5.02 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 6.29, residual support = 39.9: HN ILE 101 - QD1 ILE 101 2.32 +/- 0.70 99.929% * 99.4130% (0.18 6.29 39.90) = 100.000% kept HN GLU- 56 - QD1 ILE 101 16.33 +/- 4.13 0.037% * 0.3140% (0.18 0.02 0.02) = 0.000% HN VAL 62 - QD1 ILE 101 15.95 +/- 4.12 0.015% * 0.1420% (0.08 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 101 14.03 +/- 2.91 0.011% * 0.0881% (0.05 0.02 0.02) = 0.000% HN VAL 40 - QD1 ILE 101 16.41 +/- 3.72 0.008% * 0.0429% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.182, support = 4.9, residual support = 31.3: HN GLN 102 - QD1 ILE 101 4.08 +/- 0.43 99.949% * 99.8983% (0.18 4.90 31.33) = 100.000% kept HN ASP- 36 - QD1 ILE 101 17.96 +/- 3.62 0.051% * 0.1017% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0632, support = 0.02, residual support = 0.02: HN LYS+ 66 - QD1 ILE 101 14.69 +/- 3.98 63.557% * 57.4443% (0.07 0.02 0.02) = 70.187% kept HN GLU- 54 - QD1 ILE 101 17.27 +/- 4.59 36.443% * 42.5557% (0.05 0.02 0.02) = 29.813% kept Distance limit 5.50 A violated in 19 structures by 7.60 A, eliminated. Peak unassigned. Peak 3780 (8.82, 4.39, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 2.12, residual support = 6.24: O HN ASN 57 - HA ASN 57 2.49 +/- 0.31 99.888% * 99.7116% (0.65 10.0 2.12 6.24) = 100.000% kept HN LYS+ 60 - HA ASN 57 8.42 +/- 0.90 0.096% * 0.1147% (0.74 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASN 89 11.94 +/- 1.44 0.013% * 0.0219% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASN 57 18.97 +/- 3.87 0.002% * 0.1087% (0.70 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASN 89 20.83 +/- 4.55 0.001% * 0.0230% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ASN 89 23.51 +/- 4.25 0.000% * 0.0200% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.643, support = 2.2, residual support = 25.1: O HN GLY 58 - HA ASN 57 3.30 +/- 0.30 91.932% * 92.3252% (0.65 10.0 2.21 25.14) = 99.724% kept HN VAL 105 - HA ASN 89 6.73 +/- 1.31 4.014% * 4.9980% (0.11 1.0 6.12 5.95) = 0.236% HN VAL 94 - HA ASN 89 9.55 +/- 1.99 2.123% * 1.4134% (0.12 1.0 1.65 1.98) = 0.035% HN THR 106 - HA ASN 89 9.25 +/- 1.83 0.717% * 0.5215% (0.03 1.0 2.19 2.11) = 0.004% HN SER 49 - HA ASN 57 12.45 +/- 3.13 0.655% * 0.1027% (0.72 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA ASN 57 14.82 +/- 3.39 0.055% * 0.0560% (0.39 1.0 0.02 0.02) = 0.000% HN MET 118 - HA ASN 89 11.83 +/- 1.61 0.079% * 0.0171% (0.12 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 57 16.83 +/- 2.61 0.013% * 0.0813% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 89 11.01 +/- 2.18 0.171% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 89 10.96 +/- 1.58 0.161% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 89 13.59 +/- 1.59 0.028% * 0.0163% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA ASN 57 24.54 +/- 6.41 0.004% * 0.0813% (0.57 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 29.07 +/- 6.88 0.003% * 0.0813% (0.57 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASN 57 25.38 +/- 7.56 0.009% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA ASN 89 18.59 +/- 2.99 0.013% * 0.0113% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ASN 89 17.29 +/- 3.09 0.008% * 0.0163% (0.11 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ASN 89 20.04 +/- 2.64 0.005% * 0.0206% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 57 26.62 +/- 8.27 0.005% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA ASN 57 25.18 +/- 3.76 0.001% * 0.0852% (0.60 1.0 0.02 0.02) = 0.000% HN MET 118 - HA ASN 57 29.13 +/- 7.41 0.001% * 0.0852% (0.60 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ASN 89 22.31 +/- 4.03 0.002% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 28.44 +/- 6.95 0.001% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 2 diagonal assignments: HA ASN 57 - HA ASN 57 (0.48) kept HA ASN 89 - HA ASN 89 (0.11) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 0.51, residual support = 0.349: HA ASN 89 - QD1 ILE 100 8.62 +/- 2.24 28.796% * 52.0576% (0.76 0.60 0.48) = 65.454% kept HD2 PRO 59 - QD1 ILE 100 12.21 +/- 5.01 21.874% * 30.6549% (0.72 0.37 0.13) = 29.279% kept HB2 SER 88 - QD1 ILE 100 10.87 +/- 2.45 7.602% * 10.4352% (0.43 0.21 0.02) = 3.464% kept HA2 GLY 71 - QD1 ILE 100 12.54 +/- 3.37 9.162% * 1.4011% (0.61 0.02 0.02) = 0.561% kept HA LYS+ 44 - QD1 ILE 100 11.75 +/- 2.72 9.176% * 0.9502% (0.42 0.02 0.02) = 0.381% HA VAL 105 - QD1 ILE 100 11.02 +/- 3.10 12.381% * 0.5401% (0.24 0.02 0.02) = 0.292% HA THR 46 - QD1 ILE 100 13.25 +/- 3.39 6.204% * 0.9906% (0.43 0.02 0.02) = 0.268% HB THR 106 - QD1 ILE 100 12.96 +/- 3.02 3.695% * 1.4011% (0.61 0.02 0.02) = 0.226% HA ARG+ 53 - QD1 ILE 100 15.98 +/- 4.04 1.109% * 1.5692% (0.69 0.02 0.02) = 0.076% Distance limit 5.50 A violated in 9 structures by 1.26 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): 6 chemical-shift based assignments, quality = 0.17, support = 0.582, residual support = 0.487: HA MET 97 - QD1 ILE 100 7.59 +/- 2.18 47.122% * 31.9128% (0.12 0.61 0.54) = 49.528% kept HA ASN 89 - QD1 ILE 100 8.62 +/- 2.24 27.927% * 50.0865% (0.19 0.60 0.48) = 46.069% kept HA LYS+ 113 - QD1 ILE 100 10.48 +/- 3.82 15.488% * 6.2381% (0.71 0.02 0.02) = 3.182% kept HA ASP- 115 - QD1 ILE 100 13.22 +/- 3.71 4.730% * 3.8259% (0.43 0.02 0.02) = 0.596% kept HA PRO 116 - QD1 ILE 100 13.07 +/- 2.84 2.475% * 4.9070% (0.56 0.02 0.02) = 0.400% HA GLU- 107 - QD1 ILE 100 14.57 +/- 3.47 2.258% * 3.0297% (0.34 0.02 0.02) = 0.225% Distance limit 5.50 A violated in 6 structures by 0.85 A, kept. Not enough quality. Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 1.46, residual support = 12.8: HN VAL 99 - QD1 ILE 100 5.16 +/- 1.48 61.348% * 42.2629% (0.12 1.66 15.08) = 85.024% kept HN GLY 114 - QD1 ILE 100 10.89 +/- 3.76 6.576% * 38.3678% (0.40 0.44 0.02) = 8.274% kept HN ALA 103 - QD1 ILE 100 7.72 +/- 1.64 18.388% * 9.7679% (0.19 0.24 0.02) = 5.890% kept HN ASN 76 - QD1 ILE 100 10.19 +/- 3.37 8.576% * 1.3603% (0.31 0.02 0.02) = 0.383% HN GLU- 50 - QD1 ILE 100 13.46 +/- 3.46 3.607% * 3.1300% (0.72 0.02 0.02) = 0.370% HN GLY 71 - QD1 ILE 100 12.10 +/- 2.74 1.023% * 0.7367% (0.17 0.02 0.02) = 0.025% HN GLU- 109 - QD1 ILE 100 14.80 +/- 3.57 0.263% * 2.7638% (0.64 0.02 0.02) = 0.024% HN LYS+ 108 - QD1 ILE 100 15.16 +/- 3.21 0.218% * 1.6106% (0.37 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 1 structures by 0.13 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 3.5, residual support = 13.3: HN ILE 101 - QD1 ILE 100 4.39 +/- 0.69 90.520% * 98.5639% (0.64 3.50 13.32) = 99.950% kept HN GLU- 56 - QD1 ILE 100 14.91 +/- 4.54 4.818% * 0.5396% (0.61 0.02 0.02) = 0.029% HN PHE 34 - QD1 ILE 100 13.15 +/- 3.46 3.739% * 0.3815% (0.43 0.02 0.02) = 0.016% HN VAL 62 - QD1 ILE 100 13.98 +/- 4.00 0.923% * 0.5150% (0.59 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 0.02, residual support = 0.02: HN ILE 68 - QD1 ILE 100 11.20 +/- 1.80 86.073% * 58.4191% (0.74 0.02 0.02) = 89.673% kept HN ASP- 36 - QD1 ILE 100 17.09 +/- 4.21 13.927% * 41.5809% (0.53 0.02 0.02) = 10.327% kept Distance limit 5.50 A violated in 19 structures by 5.13 A, eliminated. Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 0.02, residual support = 0.02: HN LEU 23 - QD1 ILE 100 8.97 +/- 2.59 42.821% * 68.0871% (0.61 0.02 0.02) = 61.506% kept HN ILE 29 - QD1 ILE 100 8.45 +/- 2.38 57.179% * 31.9129% (0.29 0.02 0.02) = 38.494% kept Distance limit 5.50 A violated in 14 structures by 1.88 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 5.99, residual support = 58.7: HN SER 49 - QD1 ILE 48 4.06 +/- 0.93 57.498% * 84.4286% (0.77 6.23 61.04) = 95.630% kept HN LEU 67 - QD1 ILE 48 6.64 +/- 2.27 16.244% * 10.9780% (0.83 0.75 7.96) = 3.513% kept HN GLY 58 - QD1 ILE 48 7.31 +/- 2.45 11.419% * 2.2840% (0.82 0.16 0.02) = 0.514% kept HN GLU- 45 - QD1 ILE 48 5.45 +/- 1.09 14.730% * 1.1836% (0.16 0.41 0.02) = 0.343% HN VAL 94 - QD1 ILE 48 15.78 +/- 2.18 0.035% * 0.1206% (0.34 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 ILE 48 20.32 +/- 3.48 0.011% * 0.2927% (0.83 0.02 0.02) = 0.000% HN THR 106 - QD1 ILE 48 19.54 +/- 3.66 0.019% * 0.1661% (0.47 0.02 0.02) = 0.000% HN VAL 105 - QD1 ILE 48 18.16 +/- 3.08 0.024% * 0.1101% (0.31 0.02 0.02) = 0.000% HN ASP- 115 - QD1 ILE 48 19.84 +/- 4.42 0.015% * 0.1428% (0.40 0.02 0.02) = 0.000% HN MET 118 - QD1 ILE 48 22.64 +/- 3.33 0.003% * 0.2934% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 9 chemical-shift based assignments, quality = 0.48, support = 0.666, residual support = 0.642: T HB3 HIS+ 98 - QD1 ILE 68 9.42 +/- 2.16 17.763% * 91.0059% (0.46 10.00 0.72 0.71) = 90.699% kept HB3 PHE 34 - QD1 ILE 68 7.87 +/- 2.03 31.088% * 4.1894% (0.72 1.00 0.21 0.02) = 7.307% kept HD3 PRO 35 - QD1 ILE 68 10.13 +/- 2.48 10.214% * 2.8672% (0.80 1.00 0.13 0.02) = 1.643% kept T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 2.560% * 1.0811% (0.19 10.00 0.02 0.02) = 0.155% HE3 LYS+ 72 - QD1 ILE 68 9.14 +/- 3.51 33.417% * 0.0655% (0.12 1.00 0.02 0.02) = 0.123% HD3 ARG+ 84 - QD1 ILE 68 15.02 +/- 3.63 3.688% * 0.2545% (0.46 1.00 0.02 0.02) = 0.053% HD2 ARG+ 53 - QD1 ILE 68 16.16 +/- 3.69 0.870% * 0.3873% (0.69 1.00 0.02 0.02) = 0.019% HE3 LYS+ 117 - QD1 ILE 68 21.16 +/- 4.31 0.202% * 0.0746% (0.13 1.00 0.02 0.02) = 0.001% HE3 LYS+ 108 - QD1 ILE 68 21.16 +/- 2.85 0.197% * 0.0746% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 14 structures by 1.53 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3792 (3.18, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.423, support = 2.33, residual support = 21.7: HB3 PHE 34 - QD1 ILE 19 6.54 +/- 1.55 38.466% * 63.5766% (0.49 1.00 2.06 24.12) = 83.042% kept HA ASN 89 - QD1 ILE 19 7.66 +/- 1.13 17.032% * 23.1193% (0.08 1.00 4.39 12.38) = 13.371% kept HD3 PRO 35 - QD1 ILE 19 8.52 +/- 1.64 7.571% * 9.7014% (0.15 1.00 1.01 0.02) = 2.494% kept HB3 PHE 34 - QD1 ILE 68 7.87 +/- 2.03 18.376% * 1.3048% (0.10 1.00 0.21 0.02) = 0.814% kept HD3 ARG+ 84 - QD1 ILE 19 12.11 +/- 2.79 5.693% * 0.7637% (0.61 1.00 0.02 0.02) = 0.148% HD3 PRO 35 - QD1 ILE 68 10.13 +/- 2.48 6.690% * 0.2516% (0.03 1.00 0.13 0.02) = 0.057% HA ASN 89 - QD1 ILE 68 11.76 +/- 2.93 3.166% * 0.5159% (0.02 1.00 0.48 0.02) = 0.055% T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 0.873% * 0.3138% (0.02 10.00 0.02 0.02) = 0.009% HA1 GLY 58 - QD1 ILE 19 14.15 +/- 3.07 1.231% * 0.1539% (0.12 1.00 0.02 0.02) = 0.006% HD3 ARG+ 84 - QD1 ILE 68 15.02 +/- 3.63 0.391% * 0.1558% (0.12 1.00 0.02 0.02) = 0.002% HD2 ARG+ 53 - QD1 ILE 19 17.29 +/- 3.88 0.184% * 0.1189% (0.09 1.00 0.02 0.02) = 0.001% HD2 ARG+ 53 - QD1 ILE 68 16.16 +/- 3.69 0.328% * 0.0242% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.585, support = 1.71, residual support = 17.6: T HE2 LYS+ 20 - QD1 ILE 19 7.06 +/- 1.91 26.866% * 92.3751% (0.61 10.00 1.69 17.34) = 93.065% kept HB2 PHE 34 - QD1 ILE 19 6.96 +/- 1.63 27.877% * 5.6627% (0.27 1.00 2.30 24.12) = 5.920% kept HE2 LYS+ 20 - QD1 ILE 68 8.56 +/- 2.71 20.021% * 1.0787% (0.12 1.00 0.97 0.21) = 0.810% kept HB2 PHE 34 - QD1 ILE 68 8.33 +/- 2.01 16.129% * 0.3079% (0.06 1.00 0.61 0.02) = 0.186% T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 0.784% * 0.2228% (0.12 10.00 0.02 0.02) = 0.007% HB3 ASP- 36 - QD1 ILE 19 11.51 +/- 2.27 2.696% * 0.0552% (0.31 1.00 0.02 0.02) = 0.006% HA1 GLY 58 - QD1 ILE 19 14.15 +/- 3.07 0.781% * 0.1092% (0.61 1.00 0.02 0.02) = 0.003% HB3 ASP- 36 - QD1 ILE 68 11.56 +/- 2.87 2.680% * 0.0113% (0.06 1.00 0.02 0.02) = 0.001% HB3 ASP- 82 - QD1 ILE 19 12.37 +/- 2.50 0.728% * 0.0374% (0.21 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QD1 ILE 19 14.65 +/- 1.81 0.194% * 0.1097% (0.61 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QD1 ILE 68 14.57 +/- 2.96 0.587% * 0.0224% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - QD1 ILE 68 14.39 +/- 2.89 0.656% * 0.0076% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.24 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.214, support = 0.02, residual support = 0.02: T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 28.428% * 35.4748% (0.06 10.00 0.02 0.02) = 45.392% kept HB VAL 80 - QD1 ILE 19 12.86 +/- 2.73 28.432% * 27.0110% (0.42 1.00 0.02 0.02) = 34.567% kept HA1 GLY 58 - QD1 ILE 19 14.15 +/- 3.07 15.901% * 17.3925% (0.27 1.00 0.02 0.02) = 12.448% kept HG2 GLU- 56 - QD1 ILE 19 16.65 +/- 4.01 6.534% * 12.1368% (0.19 1.00 0.02 0.02) = 3.570% kept HB VAL 80 - QD1 ILE 68 14.61 +/- 3.02 12.567% * 5.5093% (0.09 1.00 0.02 0.02) = 3.116% kept HG2 GLU- 56 - QD1 ILE 68 15.47 +/- 3.21 8.137% * 2.4755% (0.04 1.00 0.02 0.02) = 0.907% kept Distance limit 5.50 A violated in 18 structures by 4.04 A, eliminated. Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.172, support = 0.453, residual support = 0.201: T HE3 LYS+ 20 - QD1 ILE 68 8.63 +/- 2.89 62.992% * 78.5265% (0.15 10.00 0.47 0.21) = 96.290% kept T HA1 GLY 58 - QD1 ILE 68 12.67 +/- 2.47 9.691% * 17.4410% (0.79 10.00 0.02 0.02) = 3.290% kept HB3 ASN 89 - QD1 ILE 68 11.75 +/- 2.87 15.037% * 1.0037% (0.46 1.00 0.02 0.02) = 0.294% HB3 ASN 57 - QD1 ILE 68 15.84 +/- 2.62 2.566% * 1.3853% (0.63 1.00 0.02 0.02) = 0.069% HA2 GLY 58 - QD1 ILE 68 12.94 +/- 2.56 9.331% * 0.2582% (0.12 1.00 0.02 0.02) = 0.047% HB2 ASN 119 - QD1 ILE 68 22.13 +/- 3.96 0.383% * 1.3853% (0.63 1.00 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 14 structures by 2.82 A, kept. Not enough quality. Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.597, support = 1.31, residual support = 1.22: QG2 THR 39 - QD1 ILE 68 6.88 +/- 2.91 15.150% * 28.0188% (0.87 1.25 1.34) = 39.927% kept HG13 ILE 19 - QD1 ILE 68 6.73 +/- 3.02 26.287% * 11.2610% (0.22 2.00 2.18) = 27.843% kept HB2 LYS+ 20 - QD1 ILE 68 8.40 +/- 2.73 5.053% * 16.6780% (0.88 0.74 0.21) = 7.927% kept HD3 LYS+ 20 - QD1 ILE 68 8.59 +/- 2.92 6.086% * 12.8865% (0.57 0.88 0.21) = 7.377% kept HB3 LYS+ 20 - QD1 ILE 68 8.38 +/- 2.77 4.973% * 15.5331% (0.76 0.79 0.21) = 7.266% kept QB ALA 42 - QD1 ILE 68 5.71 +/- 2.08 24.378% * 2.8600% (0.17 0.64 0.11) = 6.558% kept HG LEU 74 - QD1 ILE 68 8.58 +/- 2.70 2.413% * 11.4783% (0.42 1.06 0.76) = 2.606% kept QG2 THR 38 - QD1 ILE 68 6.75 +/- 2.01 8.810% * 0.4834% (0.14 0.14 0.02) = 0.401% QB ALA 91 - QD1 ILE 68 9.49 +/- 2.60 2.999% * 0.2020% (0.39 0.02 0.02) = 0.057% HG3 ARG+ 22 - QD1 ILE 68 11.57 +/- 2.96 2.074% * 0.1253% (0.24 0.02 0.02) = 0.024% QB ALA 37 - QD1 ILE 68 9.28 +/- 2.57 1.685% * 0.0695% (0.14 0.02 0.02) = 0.011% HG2 LYS+ 78 - QD1 ILE 68 14.80 +/- 3.29 0.092% * 0.4041% (0.79 0.02 0.02) = 0.004% Distance limit 4.88 A violated in 0 structures by 0.04 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 4.49, residual support = 46.0: HB2 LEU 67 - QD1 ILE 68 6.15 +/- 0.94 28.597% * 87.1711% (0.85 4.86 51.52) = 89.272% kept HB3 MET 97 - QD1 ILE 68 6.98 +/- 2.29 27.109% * 10.5207% (0.33 1.51 0.23) = 10.213% kept HD3 LYS+ 32 - QD1 ILE 68 7.95 +/- 3.03 28.035% * 0.3639% (0.14 0.13 0.02) = 0.365% HG12 ILE 101 - QD1 ILE 68 12.34 +/- 3.53 5.183% * 0.3586% (0.85 0.02 0.02) = 0.067% HB ILE 100 - QD1 ILE 68 10.92 +/- 2.44 2.811% * 0.3586% (0.85 0.02 0.02) = 0.036% HB3 ARG+ 22 - QD1 ILE 68 10.44 +/- 3.11 3.236% * 0.1666% (0.39 0.02 0.02) = 0.019% HG LEU 23 - QD1 ILE 68 11.71 +/- 2.32 0.956% * 0.3683% (0.87 0.02 0.02) = 0.013% HB3 LEU 17 - QD1 ILE 68 11.87 +/- 3.30 3.205% * 0.0827% (0.20 0.02 0.02) = 0.009% HG3 LYS+ 78 - QD1 ILE 68 14.77 +/- 3.53 0.422% * 0.2698% (0.64 0.02 0.02) = 0.004% HG3 ARG+ 84 - QD1 ILE 68 14.83 +/- 3.20 0.329% * 0.0735% (0.17 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 68 16.81 +/- 1.83 0.058% * 0.1395% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 68 16.86 +/- 1.95 0.059% * 0.1267% (0.30 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 5 structures by 0.57 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 15 chemical-shift based assignments, quality = 0.34, support = 1.32, residual support = 1.41: HB2 GLU- 50 - QD1 ILE 29 7.38 +/- 2.06 36.162% * 61.7851% (0.36 1.52 1.71) = 81.910% kept HA1 GLY 58 - QD1 ILE 29 7.88 +/- 2.07 29.866% * 12.9063% (0.31 0.37 0.02) = 14.131% kept HB3 PRO 52 - QD1 ILE 29 10.91 +/- 2.20 6.407% * 11.7627% (0.13 0.80 0.02) = 2.763% kept HB2 LYS+ 113 - QD1 ILE 29 13.62 +/- 5.05 3.670% * 2.1236% (0.93 0.02 0.02) = 0.286% HG2 GLN 102 - QD1 ILE 29 11.54 +/- 3.39 9.969% * 0.7390% (0.32 0.02 0.02) = 0.270% HG3 GLU- 54 - QD1 ILE 29 11.96 +/- 2.80 3.427% * 1.9430% (0.85 0.02 0.02) = 0.244% HG2 MET 126 - QD1 ILE 29 17.82 +/- 5.49 1.393% * 2.1473% (0.94 0.02 0.02) = 0.110% HB3 PRO 104 - QD1 ILE 29 14.53 +/- 3.29 2.099% * 1.2266% (0.54 0.02 0.02) = 0.094% HG3 MET 126 - QD1 ILE 29 17.40 +/- 5.62 1.512% * 1.2266% (0.54 0.02 0.02) = 0.068% HG3 GLU- 18 - QD1 ILE 29 12.22 +/- 2.10 2.237% * 0.6687% (0.29 0.02 0.02) = 0.055% HB3 GLU- 75 - QD1 ILE 29 14.71 +/- 3.05 1.836% * 0.4355% (0.19 0.02 0.02) = 0.029% HB2 ASP- 82 - QD1 ILE 29 16.44 +/- 3.34 0.587% * 0.8131% (0.36 0.02 0.02) = 0.018% HG3 GLU- 107 - QD1 ILE 29 19.36 +/- 4.90 0.388% * 0.7390% (0.32 0.02 0.02) = 0.011% HG3 GLU- 109 - QD1 ILE 29 19.11 +/- 4.58 0.222% * 1.0546% (0.46 0.02 0.02) = 0.009% HG3 MET 118 - QD1 ILE 29 19.24 +/- 4.05 0.224% * 0.4288% (0.19 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 5 structures by 0.84 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 3 chemical-shift based assignments, quality = 0.929, support = 3.66, residual support = 32.0: HB3 ASP- 28 - QD1 ILE 29 5.35 +/- 0.77 78.174% * 93.0113% (0.93 3.72 32.58) = 98.141% kept HA1 GLY 58 - QD1 ILE 29 7.88 +/- 2.07 20.924% * 6.5627% (0.67 0.37 0.02) = 1.853% kept HB2 LYS+ 78 - QD1 ILE 29 17.31 +/- 4.09 0.902% * 0.4260% (0.80 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 1.41, residual support = 31.4: HB3 PHE 21 - QD1 ILE 29 5.13 +/- 1.25 64.723% * 32.3194% (0.17 1.79 44.88) = 69.494% kept HE3 LYS+ 20 - QD1 ILE 29 7.66 +/- 2.42 22.744% * 23.6500% (0.32 0.67 0.96) = 17.870% kept HA1 GLY 58 - QD1 ILE 29 7.88 +/- 2.07 10.524% * 35.0160% (0.88 0.37 0.02) = 12.243% kept HB3 ASN 57 - QD1 ILE 29 10.70 +/- 2.54 1.568% * 7.3743% (0.46 0.15 0.02) = 0.384% HB3 ASN 89 - QD1 ILE 29 13.31 +/- 2.64 0.417% * 0.6365% (0.29 0.02 0.02) = 0.009% HB2 ASN 119 - QD1 ILE 29 21.71 +/- 4.80 0.024% * 1.0038% (0.46 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.72, residual support = 5.71: HH2 TRP 51 - QD1 ILE 29 5.71 +/- 2.74 66.541% * 52.0668% (0.81 1.82 5.71) = 68.357% kept HN TRP 51 - QD1 ILE 29 6.83 +/- 1.91 33.459% * 47.9332% (0.90 1.50 5.71) = 31.643% kept Distance limit 5.50 A violated in 4 structures by 0.63 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 3 chemical-shift based assignments, quality = 0.853, support = 3.04, residual support = 44.9: QD PHE 21 - QD1 ILE 29 4.48 +/- 0.80 90.931% * 89.2800% (0.86 3.06 44.88) = 98.888% kept HZ PHE 21 - QD1 ILE 29 7.34 +/- 1.45 9.050% * 10.0898% (0.29 1.04 44.88) = 1.112% kept HD21 ASN 119 - QD1 ILE 29 22.37 +/- 4.49 0.019% * 0.6301% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.807, support = 1.82, residual support = 5.71: HZ3 TRP 51 - QD1 ILE 29 4.78 +/- 2.40 93.433% * 98.7635% (0.81 1.83 5.71) = 99.912% kept QE TYR 83 - QD1 ILE 29 12.86 +/- 2.81 6.567% * 1.2365% (0.92 0.02 0.02) = 0.088% Distance limit 5.50 A violated in 5 structures by 0.72 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 5.18, residual support = 76.6: HN ILE 29 - QD1 ILE 29 3.34 +/- 0.88 78.896% * 86.0339% (0.64 5.32 79.56) = 95.838% kept HN LEU 23 - QD1 ILE 29 5.27 +/- 1.82 21.104% * 13.9661% (0.26 2.13 7.55) = 4.162% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 11 chemical-shift based assignments, quality = 0.29, support = 6.32, residual support = 130.2: O T HA ILE 48 - QG2 ILE 48 2.73 +/- 0.35 79.631% * 52.7360% (0.26 10.0 10.00 7.51 159.37) = 81.637% kept T HA LYS+ 44 - QG2 ILE 48 4.58 +/- 1.74 20.349% * 46.4194% (0.43 1.0 10.00 1.07 0.40) = 18.363% kept HA ASN 89 - QG2 ILE 48 16.52 +/- 1.74 0.002% * 0.1178% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - QG2 ILE 48 20.13 +/- 3.41 0.002% * 0.1154% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - QG2 ILE 48 17.51 +/- 2.15 0.002% * 0.1284% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - QG2 ILE 48 18.00 +/- 2.81 0.002% * 0.1030% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 ILE 48 20.42 +/- 3.84 0.002% * 0.1030% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 ILE 48 16.85 +/- 3.26 0.006% * 0.0235% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 ILE 48 18.52 +/- 2.02 0.001% * 0.0935% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA VAL 125 - QG2 ILE 48 21.74 +/- 5.27 0.001% * 0.1116% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - QG2 ILE 48 18.37 +/- 2.08 0.001% * 0.0483% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 1.76, residual support = 16.0: T HA LYS+ 44 - QG2 ILE 48 4.58 +/- 1.74 41.339% * 69.0163% (0.54 10.00 1.07 0.40) = 72.201% kept HB2 SER 49 - QG2 ILE 48 4.57 +/- 0.92 37.940% * 26.8916% (0.60 1.00 3.75 61.04) = 25.820% kept HA LYS+ 63 - QG2 ILE 48 6.65 +/- 2.88 20.654% * 3.7860% (0.33 1.00 0.95 0.02) = 1.979% kept HA ASN 89 - QG2 ILE 48 16.52 +/- 1.74 0.019% * 0.1517% (0.63 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 ILE 48 17.82 +/- 2.52 0.023% * 0.0981% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 ILE 48 16.85 +/- 3.26 0.024% * 0.0562% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3808 (6.88, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3809 (3.99, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3810 (4.81, 1.48, 17.39 ppm): 5 chemical-shift based assignments, quality = 0.492, support = 0.02, residual support = 0.02: HA MET 97 - QB ALA 70 9.44 +/- 2.93 64.572% * 25.0709% (0.51 0.02 0.02) = 75.633% kept HA ASN 89 - QB ALA 70 12.87 +/- 2.68 22.116% * 9.6320% (0.20 0.02 0.02) = 9.952% kept HA GLU- 107 - QB ALA 70 20.19 +/- 3.57 4.730% * 39.1012% (0.80 0.02 0.02) = 8.640% kept HA LYS+ 113 - QB ALA 70 16.33 +/- 3.56 5.727% * 16.9933% (0.35 0.02 0.02) = 4.547% kept HA PRO 116 - QB ALA 70 18.76 +/- 3.65 2.855% * 9.2026% (0.19 0.02 0.02) = 1.228% kept Distance limit 5.50 A violated in 16 structures by 2.91 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.639, support = 0.225, residual support = 0.223: HA ILE 68 - QB ALA 70 6.14 +/- 0.71 81.154% * 96.2197% (0.64 0.23 0.23) = 99.096% kept HA PHE 34 - QB ALA 70 10.23 +/- 3.65 18.846% * 3.7803% (0.29 0.02 0.02) = 0.904% kept Distance limit 5.50 A violated in 5 structures by 0.47 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.38, support = 2.04, residual support = 1.97: HN LYS+ 72 - QB ALA 70 4.90 +/- 0.97 94.555% * 82.2711% (0.38 2.06 2.00) = 98.871% kept HN LEU 43 - QB ALA 70 9.94 +/- 2.08 5.104% * 17.3766% (0.67 0.24 0.02) = 1.127% kept HN MET 126 - QB ALA 70 20.30 +/- 6.18 0.340% * 0.3523% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.776, support = 4.07, residual support = 17.8: HN GLY 71 - QB ALA 70 2.72 +/- 0.83 99.911% * 99.0239% (0.78 4.07 17.85) = 100.000% kept HN ALA 103 - QB ALA 70 14.78 +/- 2.84 0.082% * 0.4726% (0.75 0.02 0.02) = 0.000% HN LYS+ 108 - QB ALA 70 20.85 +/- 3.59 0.005% * 0.3409% (0.54 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 70 20.77 +/- 3.01 0.003% * 0.1626% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 2.3, residual support = 13.2: O HN ALA 70 - QB ALA 70 2.57 +/- 0.30 99.999% * 99.7968% (0.32 10.0 2.30 13.19) = 100.000% kept HE1 TRP 51 - QB ALA 70 20.02 +/- 3.01 0.001% * 0.2032% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3815 (7.28, 0.94, 17.30 ppm): 2 chemical-shift based assignments, quality = 0.613, support = 1.25, residual support = 7.94: HN ILE 48 - QG2 ILE 29 5.28 +/- 2.41 57.806% * 49.0995% (0.68 1.09 7.94) = 56.925% kept HN ILE 48 - HG12 ILE 29 6.10 +/- 2.44 42.194% * 50.9005% (0.52 1.47 7.94) = 43.075% kept Distance limit 5.50 A violated in 3 structures by 0.49 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 10 chemical-shift based assignments, quality = 0.565, support = 2.55, residual support = 11.1: HA2 GLY 30 - QG2 ILE 29 4.88 +/- 0.67 57.023% * 38.8978% (0.56 2.70 12.51) = 71.281% kept HA2 GLY 30 - HG12 ILE 29 6.30 +/- 0.70 17.164% * 32.1680% (0.42 2.99 12.51) = 17.743% kept HA PRO 31 - QG2 ILE 29 6.36 +/- 0.96 14.075% * 20.6120% (0.86 0.93 0.02) = 9.323% kept HA PRO 31 - HG12 ILE 29 7.93 +/- 1.34 6.870% * 7.3781% (0.64 0.45 0.02) = 1.629% kept HA VAL 40 - QG2 ILE 29 9.76 +/- 2.27 2.199% * 0.1738% (0.34 0.02 0.02) = 0.012% HA VAL 40 - HG12 ILE 29 11.48 +/- 2.50 1.988% * 0.1296% (0.25 0.02 0.02) = 0.008% HA ASN 89 - QG2 ILE 29 12.50 +/- 1.71 0.474% * 0.1576% (0.31 0.02 0.02) = 0.002% HA ASN 89 - HG12 ILE 29 15.45 +/- 2.53 0.157% * 0.1175% (0.23 0.02 0.02) = 0.001% HA MET 118 - QG2 ILE 29 19.04 +/- 3.59 0.039% * 0.2095% (0.41 0.02 0.02) = 0.000% HA MET 118 - HG12 ILE 29 23.80 +/- 4.55 0.012% * 0.1562% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.11, residual support = 22.3: HN ILE 100 - QG2 ILE 100 3.37 +/- 0.45 100.000% *100.0000% (0.79 5.11 22.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3819 (8.17, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3820 (4.02, 1.43, 18.95 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 2.6, residual support = 7.67: T HB THR 38 - QB ALA 37 4.89 +/- 0.75 82.863% * 98.0326% (0.53 10.00 2.60 7.68) = 99.838% kept HB THR 39 - QB ALA 37 6.92 +/- 0.85 15.937% * 0.7998% (0.24 1.00 0.36 0.02) = 0.157% T HA LYS+ 44 - QB ALA 37 12.69 +/- 1.72 0.384% * 0.9696% (0.53 10.00 0.02 0.02) = 0.005% HB3 SER 77 - QB ALA 37 16.54 +/- 5.29 0.688% * 0.0785% (0.43 1.00 0.02 0.02) = 0.001% HA ASN 89 - QB ALA 37 17.49 +/- 2.89 0.076% * 0.0996% (0.54 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QB ALA 37 18.46 +/- 2.90 0.052% * 0.0198% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 15.20 +/- 3.51 100.000% *100.0000% (0.68 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.70 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.356, support = 3.47, residual support = 24.9: O HA VAL 105 - QG2 VAL 105 2.54 +/- 0.43 77.719% * 32.9703% (0.37 10.0 1.00 3.00 21.96) = 87.066% kept T HB2 SER 88 - QG2 VAL 87 3.70 +/- 0.77 16.845% * 20.0777% (0.23 1.0 10.00 7.01 49.51) = 11.492% kept HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 0.930% * 25.4635% (0.81 1.0 1.00 7.13 13.81) = 0.804% kept T HB2 SER 88 - QG2 VAL 105 8.52 +/- 2.55 2.865% * 3.4137% (0.17 1.0 10.00 0.45 1.72) = 0.332% HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 0.441% * 11.2023% (0.61 1.0 1.00 4.16 5.95) = 0.168% HB THR 106 - QG2 VAL 105 5.97 +/- 0.74 0.718% * 5.6024% (0.61 1.0 1.00 2.08 19.28) = 0.137% HB THR 106 - QG2 VAL 87 9.84 +/- 2.93 0.160% * 0.0716% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - QG2 VAL 87 9.23 +/- 1.96 0.119% * 0.0438% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - QG2 VAL 105 16.45 +/- 3.13 0.124% * 0.0151% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 105 17.73 +/- 3.51 0.004% * 0.3156% (0.36 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 16.07 +/- 4.50 0.030% * 0.0351% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 18.88 +/- 3.33 0.001% * 0.4193% (0.47 1.0 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 18.74 +/- 4.57 0.009% * 0.0472% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - QG2 VAL 87 16.46 +/- 4.58 0.018% * 0.0201% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 105 15.93 +/- 3.27 0.008% * 0.0265% (0.30 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 105 18.66 +/- 4.73 0.004% * 0.0373% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 20.24 +/- 4.35 0.001% * 0.0626% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 105 21.34 +/- 4.82 0.001% * 0.0542% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 23.35 +/- 4.21 0.000% * 0.0721% (0.81 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 20.50 +/- 4.08 0.001% * 0.0496% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3823 (7.39, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 44 chemical-shift based assignments, quality = 0.187, support = 2.54, residual support = 15.1: HA LYS+ 60 - QG2 THR 61 5.23 +/- 0.51 40.748% * 23.0666% (0.13 1.00 2.61 17.03) = 49.268% kept HA VAL 73 - QG2 THR 95 6.83 +/- 2.35 18.142% * 47.6612% (0.26 1.00 2.62 14.62) = 45.323% kept HA VAL 73 - QG2 THR 96 8.03 +/- 2.44 10.153% * 8.0208% (0.07 1.00 1.56 0.88) = 4.269% kept HA ASN 57 - QG2 THR 61 8.76 +/- 2.01 4.593% * 2.1881% (0.14 1.00 0.22 0.02) = 0.527% kept HA ASN 89 - QG2 THR 95 11.26 +/- 2.12 0.792% * 6.9741% (0.20 1.00 0.50 0.02) = 0.289% T HA ALA 37 - QG2 THR 95 12.86 +/- 3.98 0.583% * 3.2069% (0.23 10.00 0.02 0.02) = 0.098% HA THR 38 - QG2 THR 95 11.48 +/- 3.78 4.840% * 0.2540% (0.18 1.00 0.02 0.02) = 0.064% HA TRP 51 - QG2 THR 61 10.00 +/- 2.46 2.924% * 0.2205% (0.16 1.00 0.02 0.02) = 0.034% T HA ALA 37 - QG2 THR 79 18.93 +/- 5.88 0.449% * 1.3668% (0.10 10.00 0.02 0.02) = 0.032% HA2 GLY 26 - QG2 THR 61 10.89 +/- 3.37 4.668% * 0.0829% (0.06 1.00 0.02 0.02) = 0.020% T HA ALA 37 - QG2 THR 96 14.55 +/- 3.98 0.408% * 0.9049% (0.07 10.00 0.02 0.02) = 0.019% HA VAL 73 - QG2 THR 79 11.06 +/- 2.27 1.236% * 0.1553% (0.11 1.00 0.02 0.02) = 0.010% HA SER 88 - QG2 THR 95 13.75 +/- 2.80 0.447% * 0.3207% (0.23 1.00 0.02 0.02) = 0.008% HA SER 88 - QG2 THR 96 14.83 +/- 3.60 1.400% * 0.0905% (0.07 1.00 0.02 0.02) = 0.007% T HA ALA 37 - QG2 THR 61 18.22 +/- 2.65 0.036% * 1.9171% (0.14 10.00 0.02 0.02) = 0.004% HA THR 24 - QG2 THR 96 16.34 +/- 4.48 3.520% * 0.0183% (0.01 1.00 0.02 0.02) = 0.003% HA LYS+ 60 - QG2 THR 95 15.19 +/- 3.53 0.190% * 0.2960% (0.21 1.00 0.02 0.02) = 0.003% HA THR 24 - QG2 THR 61 12.93 +/- 3.66 1.322% * 0.0387% (0.03 1.00 0.02 0.02) = 0.003% HA ASN 89 - QG2 THR 96 12.58 +/- 2.31 0.541% * 0.0790% (0.06 1.00 0.02 0.02) = 0.002% HA THR 38 - QG2 THR 96 13.01 +/- 3.53 0.498% * 0.0717% (0.05 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - QG2 THR 96 15.36 +/- 4.20 0.395% * 0.0835% (0.06 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - QG2 THR 79 21.91 +/- 5.93 0.253% * 0.1262% (0.09 1.00 0.02 0.02) = 0.002% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 0.239% * 0.1193% (0.09 1.00 0.02 0.02) = 0.001% HA SER 88 - QG2 THR 79 14.49 +/- 1.78 0.150% * 0.1367% (0.10 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 95 15.34 +/- 2.46 0.145% * 0.1388% (0.10 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 THR 79 18.38 +/- 4.88 0.161% * 0.1082% (0.08 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 THR 61 15.86 +/- 2.48 0.114% * 0.1518% (0.11 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 96 18.97 +/- 4.36 0.180% * 0.0936% (0.07 1.00 0.02 0.02) = 0.001% HA TRP 51 - QG2 THR 95 17.73 +/- 2.93 0.044% * 0.3689% (0.27 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 79 24.85 +/- 6.16 0.114% * 0.1413% (0.10 1.00 0.02 0.02) = 0.001% HA VAL 73 - QG2 THR 61 17.51 +/- 2.88 0.056% * 0.2179% (0.16 1.00 0.02 0.02) = 0.001% HA THR 24 - QG2 THR 95 16.51 +/- 3.46 0.156% * 0.0647% (0.05 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 95 19.06 +/- 3.26 0.029% * 0.3316% (0.24 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 96 15.39 +/- 3.11 0.194% * 0.0392% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 61 19.17 +/- 3.00 0.022% * 0.1674% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 96 17.69 +/- 3.06 0.036% * 0.1041% (0.08 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 20.81 +/- 3.90 0.019% * 0.1917% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 79 16.25 +/- 3.06 0.068% * 0.0438% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 95 20.11 +/- 2.98 0.021% * 0.1028% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 20.53 +/- 4.03 0.036% * 0.0591% (0.04 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 23.40 +/- 4.47 0.012% * 0.1572% (0.11 1.00 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 79 21.70 +/- 4.41 0.039% * 0.0276% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 96 20.72 +/- 3.24 0.020% * 0.0290% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 61 25.20 +/- 3.98 0.004% * 0.0614% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3826 (4.87, 1.08, 21.52 ppm): 16 chemical-shift based assignments, quality = 0.265, support = 3.28, residual support = 18.9: O HA THR 95 - QG2 THR 95 2.85 +/- 0.36 60.810% * 99.0425% (0.27 10.0 3.29 18.95) = 99.966% kept HA ILE 19 - QG2 THR 95 7.60 +/- 3.09 10.366% * 0.0867% (0.23 1.0 0.02 1.03) = 0.015% HA SER 69 - QG2 THR 95 7.60 +/- 3.17 9.122% * 0.0646% (0.17 1.0 0.02 0.02) = 0.010% HA THR 95 - QG2 THR 96 4.28 +/- 0.84 13.513% * 0.0279% (0.07 1.0 0.02 23.02) = 0.006% HA ILE 19 - QG2 THR 96 8.81 +/- 3.12 3.825% * 0.0245% (0.07 1.0 0.02 3.95) = 0.002% HA SER 69 - QG2 THR 96 8.53 +/- 3.32 2.237% * 0.0182% (0.05 1.0 0.02 0.02) = 0.001% HA ASN 89 - QG2 THR 95 11.26 +/- 2.12 0.041% * 0.4553% (0.05 1.0 0.50 0.02) = 0.000% HA THR 95 - QG2 THR 79 15.49 +/- 2.90 0.023% * 0.0422% (0.11 1.0 0.02 0.02) = 0.000% HA SER 69 - QG2 THR 61 14.37 +/- 2.11 0.010% * 0.0386% (0.10 1.0 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 16.96 +/- 3.32 0.005% * 0.0592% (0.16 1.0 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 61 15.30 +/- 3.02 0.006% * 0.0518% (0.14 1.0 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 79 14.67 +/- 1.85 0.005% * 0.0369% (0.10 1.0 0.02 0.02) = 0.000% HA SER 69 - QG2 THR 79 16.05 +/- 3.22 0.005% * 0.0276% (0.07 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 96 12.58 +/- 2.31 0.021% * 0.0052% (0.01 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 0.010% * 0.0078% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 89 - QG2 THR 61 19.17 +/- 3.00 0.001% * 0.0109% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3829 (4.74, 1.10, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.103, support = 0.02, residual support = 0.02: HA ASN 89 - QG2 THR 79 13.03 +/- 1.66 44.724% * 12.1657% (0.07 0.02 0.02) = 31.563% kept HA PRO 31 - QG2 THR 79 16.48 +/- 2.72 12.249% * 27.4886% (0.15 0.02 0.02) = 19.533% kept HA VAL 40 - QG2 THR 79 18.29 +/- 4.30 14.085% * 21.0543% (0.11 0.02 0.02) = 17.203% kept HA MET 118 - QG2 THR 79 17.09 +/- 2.85 12.082% * 24.2721% (0.13 0.02 0.02) = 17.012% kept HA2 GLY 30 - QG2 THR 79 16.02 +/- 2.61 16.860% * 15.0192% (0.08 0.02 0.02) = 14.689% kept Distance limit 5.47 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 1.79, residual support = 3.53: HD3 PRO 31 - QD1 LEU 43 7.66 +/- 2.38 25.491% * 73.2979% (0.96 1.79 4.52) = 72.764% kept HA1 GLY 30 - QD1 LEU 43 7.40 +/- 2.56 37.547% * 15.9389% (0.19 1.95 1.04) = 23.306% kept HA ILE 48 - QD1 LEU 43 9.32 +/- 1.66 9.561% * 8.7456% (0.26 0.80 0.02) = 3.256% kept HA1 GLY 71 - QD1 LEU 43 9.52 +/- 2.19 16.764% * 0.8231% (0.97 0.02 0.02) = 0.537% kept HA VAL 62 - QD1 LEU 43 11.12 +/- 2.61 6.186% * 0.2294% (0.27 0.02 0.02) = 0.055% HA VAL 80 - QD1 LEU 43 15.03 +/- 3.29 1.924% * 0.6304% (0.74 0.02 0.02) = 0.047% HA ASN 89 - QD1 LEU 43 12.84 +/- 2.42 2.528% * 0.3347% (0.39 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 7 structures by 0.70 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.822, support = 1.59, residual support = 6.92: HB2 PHE 34 - QD1 LEU 43 6.92 +/- 2.03 62.179% * 89.3055% (0.84 1.62 7.15) = 96.897% kept HE2 LYS+ 20 - QD1 LEU 43 9.56 +/- 1.78 19.643% * 7.9535% (0.17 0.71 0.02) = 2.726% kept HB3 ASP- 36 - QD1 LEU 43 9.82 +/- 2.02 11.524% * 1.2373% (0.94 0.02 0.02) = 0.249% HA1 GLY 58 - QD1 LEU 43 12.33 +/- 2.40 5.668% * 1.2515% (0.96 0.02 0.02) = 0.124% HB2 ASP- 25 - QD1 LEU 43 14.53 +/- 1.73 0.987% * 0.2521% (0.19 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 8 structures by 1.04 A, kept. Peak 3832 (2.44, 0.39, 21.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3833 (8.22, 0.68, 21.70 ppm): 11 chemical-shift based assignments, quality = 0.951, support = 3.98, residual support = 18.9: HN VAL 94 - QG2 VAL 94 3.41 +/- 0.56 91.238% * 97.4871% (0.95 3.98 18.89) = 99.985% kept HN ALA 33 - QG2 VAL 94 9.31 +/- 3.09 7.748% * 0.1362% (0.26 0.02 0.02) = 0.012% HN LEU 67 - QG2 VAL 94 10.66 +/- 2.53 0.599% * 0.1839% (0.36 0.02 0.02) = 0.001% HN VAL 105 - QG2 VAL 94 11.94 +/- 2.59 0.169% * 0.4888% (0.95 0.02 0.02) = 0.001% HN GLU- 45 - QG2 VAL 94 12.86 +/- 2.51 0.094% * 0.4393% (0.85 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 94 12.79 +/- 2.29 0.069% * 0.1839% (0.36 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 94 15.22 +/- 1.98 0.019% * 0.3169% (0.62 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 VAL 94 16.23 +/- 2.85 0.019% * 0.2384% (0.46 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 94 17.97 +/- 2.98 0.014% * 0.2384% (0.46 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 94 17.33 +/- 3.00 0.012% * 0.2014% (0.39 0.02 0.02) = 0.000% HN ASN 119 - QG2 VAL 94 18.61 +/- 3.48 0.019% * 0.0858% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 17 chemical-shift based assignments, quality = 0.378, support = 7.33, residual support = 54.6: HA VAL 73 - QG2 VAL 94 4.04 +/- 2.17 68.263% * 59.2034% (0.37 7.62 57.18) = 95.363% kept HA GLU- 75 - QG2 VAL 94 8.08 +/- 2.54 5.411% * 15.2233% (0.65 1.12 0.13) = 1.944% kept HA ASN 89 - QG2 VAL 94 8.96 +/- 2.25 2.765% * 17.8120% (0.59 1.45 1.98) = 1.162% kept HA GLU- 18 - QG2 VAL 94 6.70 +/- 2.84 16.531% * 2.9634% (0.09 1.60 8.06) = 1.156% kept HA ALA 91 - QG2 VAL 94 8.28 +/- 1.53 5.583% * 2.7948% (0.43 0.32 1.99) = 0.368% HA2 GLY 114 - QG2 VAL 94 13.90 +/- 4.18 0.519% * 0.2456% (0.59 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 94 10.86 +/- 2.62 0.398% * 0.2192% (0.53 0.02 0.02) = 0.002% HA SER 85 - QG2 VAL 94 10.49 +/- 2.51 0.279% * 0.1881% (0.45 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 14.42 +/- 2.37 0.152% * 0.2092% (0.50 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 16.17 +/- 3.04 0.021% * 0.1881% (0.45 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 16.71 +/- 3.24 0.016% * 0.1661% (0.40 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 17.48 +/- 2.95 0.010% * 0.1771% (0.43 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 19.88 +/- 3.58 0.006% * 0.2642% (0.64 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 14.59 +/- 2.77 0.025% * 0.0610% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 20.08 +/- 2.49 0.004% * 0.1881% (0.45 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 16.84 +/- 1.89 0.014% * 0.0422% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 21.50 +/- 3.09 0.003% * 0.0542% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 12 chemical-shift based assignments, quality = 0.192, support = 5.26, residual support = 9.48: HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 17.854% * 48.8874% (0.14 7.13 13.81) = 57.244% kept HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 13.610% * 29.6493% (0.15 4.16 5.95) = 26.465% kept HA GLU- 107 - QG2 VAL 105 6.57 +/- 1.01 14.366% * 14.1663% (0.51 0.56 0.02) = 13.347% kept HA PRO 116 - QG2 VAL 105 10.30 +/- 3.18 7.533% * 3.4313% (0.21 0.33 0.02) = 1.695% kept HA ASP- 115 - QG2 VAL 87 8.19 +/- 1.95 4.719% * 1.8510% (0.13 0.29 0.02) = 0.573% kept HA PRO 116 - QG2 VAL 87 6.60 +/- 2.12 24.746% * 0.1978% (0.20 0.02 0.02) = 0.321% HA LYS+ 113 - QG2 VAL 87 8.79 +/- 2.56 8.335% * 0.3283% (0.34 0.02 0.02) = 0.179% HA LYS+ 113 - QG2 VAL 105 9.58 +/- 2.75 5.490% * 0.3407% (0.35 0.02 0.02) = 0.123% HA GLU- 107 - QG2 VAL 87 12.43 +/- 2.81 0.862% * 0.4843% (0.49 0.02 0.02) = 0.027% HA ASP- 115 - QG2 VAL 105 11.53 +/- 3.33 2.088% * 0.1340% (0.14 0.02 0.02) = 0.018% HA MET 97 - QG2 VAL 105 14.69 +/- 2.96 0.338% * 0.2698% (0.28 0.02 0.02) = 0.006% HA MET 97 - QG2 VAL 87 16.50 +/- 2.33 0.059% * 0.2600% (0.27 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3836 (7.99, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.623, support = 2.1, residual support = 3.74: HN LEU 43 - QG2 THR 38 6.24 +/- 1.49 95.980% * 98.5971% (0.62 2.10 3.74) = 99.984% kept HN SER 27 - QG2 THR 38 15.58 +/- 2.86 3.339% * 0.3134% (0.21 0.02 0.02) = 0.011% HN MET 126 - QG2 THR 38 21.16 +/- 4.95 0.545% * 0.7761% (0.52 0.02 0.02) = 0.004% HN LYS+ 111 - QG2 THR 38 20.85 +/- 3.10 0.136% * 0.3134% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 1.04 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 3.6, residual support = 21.4: HN THR 38 - QG2 THR 38 2.43 +/- 0.62 99.159% * 98.7230% (0.65 3.60 21.44) = 99.997% kept HN LYS+ 44 - QG2 THR 38 7.93 +/- 1.52 0.819% * 0.2986% (0.35 0.02 0.02) = 0.002% HN LEU 90 - QG2 THR 38 15.47 +/- 3.06 0.016% * 0.4121% (0.49 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 THR 38 15.60 +/- 2.48 0.006% * 0.5663% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.507, support = 2.33, residual support = 3.61: HN ALA 42 - QG2 THR 38 6.13 +/- 1.13 31.490% * 81.3267% (0.67 2.41 1.62) = 67.106% kept HN ALA 37 - QG2 THR 38 4.55 +/- 1.38 68.467% * 18.3343% (0.17 2.17 7.68) = 32.893% kept HN SER 124 - QG2 THR 38 22.21 +/- 4.11 0.027% * 0.1508% (0.15 0.02 0.02) = 0.000% HN VAL 125 - QG2 THR 38 21.88 +/- 4.45 0.016% * 0.1883% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 3.2, residual support = 11.7: O HN ALA 103 - QB ALA 103 2.62 +/- 0.44 99.658% * 99.6914% (0.83 10.0 3.20 11.66) = 100.000% kept HN LYS+ 108 - QB ALA 103 10.93 +/- 1.89 0.058% * 0.1045% (0.87 1.0 0.02 0.02) = 0.000% HN GLU- 50 - QB ALA 103 17.76 +/- 4.38 0.204% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 103 11.06 +/- 2.16 0.065% * 0.0805% (0.67 1.0 0.02 0.02) = 0.000% HN GLY 71 - QB ALA 103 13.91 +/- 2.40 0.015% * 0.0973% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 10 chemical-shift based assignments, quality = 0.332, support = 1.56, residual support = 2.79: HN VAL 105 - QB ALA 103 4.88 +/- 0.87 58.732% * 52.8644% (0.30 1.71 3.11) = 89.669% kept HN THR 106 - QB ALA 103 6.88 +/- 0.98 13.088% * 17.2127% (0.53 0.31 0.02) = 6.506% kept HN MET 118 - QB ALA 103 8.84 +/- 2.70 5.190% * 20.9637% (0.88 0.23 0.02) = 3.142% kept HN ASP- 115 - QB ALA 103 8.91 +/- 3.61 14.829% * 0.9516% (0.46 0.02 0.02) = 0.408% HN LYS+ 81 - QB ALA 103 11.76 +/- 3.25 2.346% * 1.8086% (0.88 0.02 0.02) = 0.123% HN SER 49 - QB ALA 103 17.21 +/- 3.70 1.473% * 1.6220% (0.79 0.02 0.02) = 0.069% HN VAL 94 - QB ALA 103 10.48 +/- 2.16 3.446% * 0.6788% (0.33 0.02 0.02) = 0.068% HN LEU 67 - QB ALA 103 15.68 +/- 2.74 0.130% * 1.8086% (0.88 0.02 0.02) = 0.007% HN GLU- 45 - QB ALA 103 16.61 +/- 3.30 0.706% * 0.3167% (0.15 0.02 0.02) = 0.006% HN GLY 58 - QB ALA 103 18.63 +/- 4.95 0.060% * 1.7728% (0.86 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3841 (8.23, 1.11, 21.74 ppm): 40 chemical-shift based assignments, quality = 0.484, support = 3.31, residual support = 7.27: HN LYS+ 81 - QG2 THR 79 3.44 +/- 0.99 70.194% * 43.9311% (0.48 3.48 7.21) = 91.107% kept HN VAL 94 - QG2 THR 95 5.53 +/- 0.98 8.573% * 15.8657% (0.24 2.47 15.20) = 4.018% kept HN GLY 58 - QG2 THR 61 7.63 +/- 1.88 5.620% * 23.2200% (0.87 1.02 2.43) = 3.856% kept HN SER 49 - QG2 THR 61 7.65 +/- 2.01 3.659% * 4.6483% (0.91 0.19 0.02) = 0.503% kept HN LEU 67 - QG2 THR 61 8.47 +/- 2.06 3.455% * 4.4991% (0.79 0.22 0.02) = 0.459% HN VAL 94 - QG2 THR 96 7.21 +/- 1.23 2.315% * 0.2964% (0.56 0.02 8.98) = 0.020% HN LEU 67 - QG2 THR 95 10.10 +/- 3.19 2.629% * 0.1622% (0.31 0.02 0.02) = 0.013% HN LEU 67 - QG2 THR 96 10.66 +/- 3.06 0.992% * 0.3743% (0.71 0.02 0.02) = 0.011% HN GLU- 45 - QG2 THR 61 8.85 +/- 1.98 0.859% * 0.1982% (0.38 0.02 0.02) = 0.005% HN VAL 94 - QG2 THR 79 13.28 +/- 2.86 0.419% * 0.1999% (0.38 0.02 0.02) = 0.002% HN GLU- 45 - QG2 THR 95 12.22 +/- 3.17 0.523% * 0.0769% (0.15 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 THR 96 16.08 +/- 3.21 0.040% * 0.3743% (0.71 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 79 14.53 +/- 2.91 0.064% * 0.1882% (0.36 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 95 13.98 +/- 2.69 0.097% * 0.1210% (0.23 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 96 17.39 +/- 4.32 0.028% * 0.4082% (0.77 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 96 12.89 +/- 2.90 0.057% * 0.1774% (0.34 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 95 14.63 +/- 2.85 0.053% * 0.1866% (0.35 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 96 14.86 +/- 2.80 0.033% * 0.2791% (0.53 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 96 14.96 +/- 3.01 0.021% * 0.4305% (0.82 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 79 17.98 +/- 4.06 0.033% * 0.2524% (0.48 0.02 0.02) = 0.000% HN MET 118 - QG2 THR 79 16.51 +/- 2.83 0.020% * 0.2610% (0.50 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 79 23.56 +/- 5.43 0.019% * 0.2752% (0.52 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 61 18.53 +/- 3.22 0.014% * 0.3312% (0.63 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 95 15.71 +/- 2.54 0.026% * 0.1622% (0.31 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 96 17.56 +/- 3.70 0.037% * 0.1076% (0.20 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 79 15.81 +/- 3.63 0.044% * 0.0898% (0.17 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 79 14.39 +/- 3.44 0.052% * 0.0726% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 95 17.48 +/- 3.47 0.017% * 0.1769% (0.34 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 96 16.49 +/- 3.09 0.018% * 0.1332% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 61 22.76 +/- 5.08 0.005% * 0.4182% (0.79 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 61 20.64 +/- 3.54 0.005% * 0.3119% (0.59 0.02 0.02) = 0.000% HN MET 118 - QG2 THR 96 20.40 +/- 3.46 0.004% * 0.3870% (0.73 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 79 21.42 +/- 3.54 0.005% * 0.2903% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 95 17.30 +/- 3.07 0.029% * 0.0466% (0.09 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 95 16.02 +/- 2.87 0.022% * 0.0577% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 79 19.91 +/- 3.27 0.009% * 0.1196% (0.23 0.02 0.02) = 0.000% HN MET 118 - QG2 THR 95 19.85 +/- 2.56 0.004% * 0.1677% (0.32 0.02 0.02) = 0.000% HN MET 118 - QG2 THR 61 24.90 +/- 3.85 0.001% * 0.4324% (0.82 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 61 21.87 +/- 3.91 0.003% * 0.1488% (0.28 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 61 22.34 +/- 4.65 0.004% * 0.1202% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 2.84, residual support = 6.78: HN LYS+ 63 - QG2 THR 61 2.02 +/- 0.68 98.444% * 97.2239% (0.91 2.84 6.78) = 99.998% kept HN ALA 93 - QG2 THR 79 13.20 +/- 2.81 0.705% * 0.0923% (0.12 0.02 0.02) = 0.001% HN LYS+ 55 - QG2 THR 61 10.13 +/- 1.81 0.115% * 0.3612% (0.48 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 95 7.63 +/- 1.49 0.676% * 0.0593% (0.08 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 96 9.88 +/- 1.18 0.047% * 0.1368% (0.18 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 96 19.46 +/- 3.75 0.003% * 0.3233% (0.43 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 96 16.83 +/- 3.70 0.002% * 0.6131% (0.82 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 95 19.56 +/- 3.17 0.005% * 0.1401% (0.19 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 95 16.72 +/- 3.32 0.002% * 0.2657% (0.35 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 79 23.13 +/- 5.31 0.000% * 0.4134% (0.55 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 61 19.61 +/- 3.19 0.001% * 0.1529% (0.20 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 79 25.20 +/- 4.81 0.000% * 0.2180% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3843 (8.33, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.03) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 1 chemical-shift based assignment, quality = 0.708, support = 0.945, residual support = 3.74: T QD1 LEU 43 - QG2 THR 38 4.77 +/- 1.98 100.000% *100.0000% (0.71 10.00 0.94 3.74) = 100.000% kept Distance limit 5.50 A violated in 5 structures by 0.51 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 13 chemical-shift based assignments, quality = 0.699, support = 0.977, residual support = 0.416: HG3 GLU- 18 - QB ALA 103 7.11 +/- 2.62 27.108% * 29.4065% (0.82 0.86 0.69) = 48.290% kept HG3 MET 126 - QB ALA 103 10.21 +/- 5.27 11.917% * 39.2877% (0.61 1.55 0.28) = 28.361% kept HG3 GLU- 75 - QB ALA 103 10.51 +/- 3.91 12.971% * 16.0111% (0.79 0.48 0.02) = 12.580% kept HB2 LYS+ 113 - QB ALA 103 8.23 +/- 3.50 22.956% * 5.9026% (0.20 0.72 0.02) = 8.208% kept HG3 MET 118 - QB ALA 103 9.46 +/- 2.87 7.716% * 3.7005% (0.88 0.10 0.02) = 1.730% kept HG3 GLU- 107 - QB ALA 103 10.68 +/- 1.84 2.805% * 2.5905% (0.79 0.08 0.02) = 0.440% HG3 GLU- 109 - QB ALA 103 11.97 +/- 3.10 4.962% * 0.5644% (0.68 0.02 0.02) = 0.170% HB2 GLU- 50 - QB ALA 103 17.71 +/- 4.95 4.012% * 0.6406% (0.77 0.02 0.02) = 0.156% HB VAL 80 - QB ALA 103 11.22 +/- 3.59 5.231% * 0.1842% (0.22 0.02 0.02) = 0.058% HA1 GLY 58 - QB ALA 103 17.48 +/- 4.77 0.151% * 0.2752% (0.33 0.02 0.02) = 0.003% HB3 PRO 52 - QB ALA 103 21.28 +/- 4.80 0.037% * 0.7369% (0.88 0.02 0.02) = 0.002% HG3 GLU- 54 - QB ALA 103 21.16 +/- 6.05 0.094% * 0.2519% (0.30 0.02 0.02) = 0.001% HG2 GLU- 56 - QB ALA 103 19.56 +/- 5.04 0.040% * 0.4479% (0.54 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.11 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 18 chemical-shift based assignments, quality = 0.0974, support = 1.3, residual support = 1.96: T HB3 MET 97 - QG2 THR 95 5.26 +/- 2.23 51.964% * 70.9985% (0.11 10.00 1.24 1.45) = 83.638% kept T HB3 MET 97 - QG2 THR 96 5.23 +/- 0.83 26.568% * 27.0826% (0.03 10.00 1.57 4.57) = 16.312% kept T HB3 MET 97 - QG2 THR 61 14.16 +/- 4.63 1.719% * 0.6968% (0.07 10.00 0.02 0.02) = 0.027% HB VAL 99 - QG2 THR 96 8.58 +/- 1.98 8.805% * 0.0299% (0.03 1.00 0.02 0.02) = 0.006% HB3 ARG+ 22 - QG2 THR 95 12.54 +/- 3.48 2.068% * 0.0991% (0.10 1.00 0.02 0.02) = 0.005% HB3 MET 126 - QG2 THR 96 16.99 +/- 7.76 3.154% * 0.0557% (0.05 1.00 0.02 0.02) = 0.004% HB VAL 99 - QG2 THR 95 9.56 +/- 2.50 1.159% * 0.0991% (0.10 1.00 0.02 0.02) = 0.003% HB VAL 99 - QG2 THR 61 14.50 +/- 5.01 1.409% * 0.0604% (0.06 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 THR 61 10.24 +/- 2.12 1.227% * 0.0604% (0.06 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - QG2 THR 96 12.65 +/- 4.31 1.292% * 0.0299% (0.03 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QG2 THR 95 16.37 +/- 6.65 0.122% * 0.1846% (0.18 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 THR 95 14.77 +/- 2.56 0.106% * 0.1573% (0.15 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 THR 61 12.98 +/- 3.28 0.234% * 0.0604% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 61 21.99 +/- 7.07 0.058% * 0.1126% (0.11 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 THR 96 15.53 +/- 2.99 0.063% * 0.0475% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 95 19.12 +/- 3.18 0.013% * 0.0991% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 96 18.90 +/- 4.07 0.031% * 0.0299% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 THR 61 22.06 +/- 4.41 0.008% * 0.0960% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 10 chemical-shift based assignments, quality = 0.437, support = 3.71, residual support = 36.3: T HB3 LYS+ 72 - QG1 VAL 94 5.01 +/- 1.45 23.665% * 70.3815% (0.34 10.00 4.36 26.43) = 60.056% kept HB VAL 73 - QG1 VAL 94 4.96 +/- 2.62 48.367% * 18.3358% (0.63 1.00 2.80 57.18) = 31.978% kept HD3 LYS+ 72 - QG1 VAL 94 5.72 +/- 1.84 21.080% * 10.4545% (0.40 1.00 2.53 26.43) = 7.946% kept HB2 PRO 104 - QG1 VAL 94 9.65 +/- 3.37 5.812% * 0.0645% (0.31 1.00 0.02 0.02) = 0.014% HG3 PRO 112 - QG1 VAL 94 13.72 +/- 4.22 0.669% * 0.1485% (0.72 1.00 0.02 0.02) = 0.004% HB2 LYS+ 66 - QG1 VAL 94 14.16 +/- 2.76 0.170% * 0.1311% (0.63 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - QG1 VAL 94 17.43 +/- 3.55 0.071% * 0.1570% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 59 - QG1 VAL 94 17.42 +/- 3.48 0.048% * 0.1485% (0.72 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - QG1 VAL 94 16.41 +/- 3.77 0.097% * 0.0645% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - QG1 VAL 94 17.25 +/- 3.45 0.022% * 0.1140% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 1 structures by 0.14 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 2.96, residual support = 7.86: HB2 GLU- 18 - QG1 VAL 94 6.13 +/- 2.70 53.062% * 85.5548% (0.34 1.00 3.03 8.06) = 97.482% kept HB3 GLU- 75 - QG1 VAL 94 7.85 +/- 2.51 23.868% * 3.9214% (0.15 1.00 0.32 0.13) = 2.010% kept T HB VAL 105 - QG1 VAL 94 11.63 +/- 3.27 1.698% * 6.6204% (0.40 10.00 0.02 0.02) = 0.241% HG3 PRO 104 - QG1 VAL 94 9.04 +/- 3.11 14.736% * 0.6125% (0.37 1.00 0.02 0.02) = 0.194% HG2 PRO 86 - QG1 VAL 94 10.67 +/- 2.84 2.500% * 0.8140% (0.49 1.00 0.02 0.02) = 0.044% HG2 PRO 116 - QG1 VAL 94 12.97 +/- 3.57 2.558% * 0.3138% (0.19 1.00 0.02 0.02) = 0.017% HB2 LYS+ 108 - QG1 VAL 94 17.40 +/- 3.68 0.160% * 1.1903% (0.72 1.00 0.02 0.02) = 0.004% HB2 PRO 112 - QG1 VAL 94 13.49 +/- 3.82 0.798% * 0.2204% (0.13 1.00 0.02 0.02) = 0.004% HB3 PRO 112 - QG1 VAL 94 14.19 +/- 3.77 0.436% * 0.2801% (0.17 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - QG1 VAL 94 17.61 +/- 2.95 0.183% * 0.4723% (0.28 1.00 0.02 0.02) = 0.002% Distance limit 5.14 A violated in 6 structures by 0.68 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 1.2, residual support = 7.9: HB THR 95 - QG1 VAL 94 5.76 +/- 0.57 22.788% * 36.2059% (0.23 1.82 15.20) = 47.398% kept HA ASN 89 - QG1 VAL 94 7.66 +/- 2.54 11.152% * 54.5176% (0.75 0.85 1.98) = 34.928% kept HA1 GLY 92 - QG1 VAL 94 4.57 +/- 1.26 61.242% * 4.9417% (0.23 0.25 0.02) = 17.386% kept HB THR 38 - QG1 VAL 94 12.53 +/- 3.11 2.787% * 0.9837% (0.58 0.02 0.02) = 0.157% HB3 SER 77 - QG1 VAL 94 10.60 +/- 2.86 1.541% * 1.1025% (0.65 0.02 0.02) = 0.098% HA LYS+ 44 - QG1 VAL 94 13.39 +/- 3.15 0.311% * 1.2649% (0.74 0.02 0.02) = 0.023% HB THR 39 - QG1 VAL 94 14.08 +/- 2.39 0.179% * 0.9837% (0.58 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 24 chemical-shift based assignments, quality = 0.223, support = 4.81, residual support = 32.1: O HA VAL 87 - QG2 VAL 87 3.06 +/- 0.24 67.643% * 21.9025% (0.20 10.0 1.00 4.66 31.60) = 82.518% kept T HB3 SER 88 - QG2 VAL 87 4.66 +/- 0.86 11.766% * 15.5895% (0.14 1.0 10.00 5.97 49.51) = 10.216% kept HA ASN 89 - QG2 VAL 87 6.29 +/- 1.04 1.912% * 26.0912% (0.66 1.0 1.00 7.13 13.81) = 2.779% kept HD2 PRO 86 - QG2 VAL 87 5.75 +/- 0.91 2.658% * 16.0118% (0.67 1.0 1.00 4.30 23.32) = 2.370% kept HA ASN 89 - QG2 VAL 105 7.06 +/- 1.54 1.629% * 13.0165% (0.56 1.0 1.00 4.16 5.95) = 1.181% kept HD2 PRO 116 - QG2 VAL 87 6.64 +/- 1.94 4.549% * 3.1183% (0.64 1.0 1.00 0.88 0.02) = 0.790% kept T HA VAL 125 - QG2 VAL 105 11.31 +/- 4.13 3.098% * 0.5617% (0.51 1.0 10.00 0.02 0.02) = 0.097% T HB3 SER 88 - QG2 VAL 105 8.09 +/- 2.68 3.428% * 0.1331% (0.12 1.0 10.00 0.02 1.72) = 0.025% T HA VAL 125 - QG2 VAL 87 11.98 +/- 3.90 0.422% * 0.6580% (0.59 1.0 10.00 0.02 0.02) = 0.015% HB2 SER 85 - QG2 VAL 87 6.64 +/- 1.21 1.266% * 0.0446% (0.40 1.0 1.00 0.02 0.26) = 0.003% HB2 SER 85 - QG2 VAL 105 8.08 +/- 2.06 0.778% * 0.0381% (0.34 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 116 - QG2 VAL 105 10.46 +/- 2.95 0.317% * 0.0603% (0.54 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - QG2 VAL 105 9.08 +/- 1.89 0.197% * 0.0636% (0.57 1.0 1.00 0.02 0.02) = 0.001% T HB2 SER 77 - QG2 VAL 105 14.82 +/- 3.91 0.022% * 0.2765% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA VAL 87 - QG2 VAL 105 9.21 +/- 2.26 0.244% * 0.0187% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 77 - QG2 VAL 105 14.71 +/- 3.94 0.022% * 0.2030% (0.18 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 105 17.73 +/- 3.51 0.006% * 0.5057% (0.46 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 18.88 +/- 3.33 0.004% * 0.5925% (0.53 1.0 10.00 0.02 0.02) = 0.000% T HB2 SER 77 - QG2 VAL 87 16.65 +/- 1.60 0.003% * 0.3239% (0.29 1.0 10.00 0.02 0.02) = 0.000% T HB3 SER 77 - QG2 VAL 87 16.47 +/- 1.41 0.003% * 0.2378% (0.21 1.0 10.00 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 105 18.84 +/- 4.15 0.003% * 0.2317% (0.21 1.0 10.00 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 87 20.09 +/- 3.11 0.002% * 0.2714% (0.24 1.0 10.00 0.02 0.02) = 0.000% HA THR 96 - QG2 VAL 105 14.28 +/- 2.77 0.022% * 0.0229% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 96 - QG2 VAL 87 16.09 +/- 2.53 0.006% * 0.0269% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 8 chemical-shift based assignments, quality = 0.805, support = 5.58, residual support = 26.4: HB3 LYS+ 72 - QG2 VAL 94 4.29 +/- 1.21 92.288% * 98.7341% (0.81 5.58 26.43) = 99.975% kept HB2 PRO 104 - QG2 VAL 94 10.87 +/- 3.12 5.180% * 0.3629% (0.83 0.02 0.02) = 0.021% HG3 PRO 112 - QG2 VAL 94 14.54 +/- 4.08 1.054% * 0.1577% (0.36 0.02 0.02) = 0.002% HB2 LYS+ 66 - QG2 VAL 94 12.72 +/- 2.59 0.536% * 0.2172% (0.49 0.02 0.02) = 0.001% HB3 ARG+ 84 - QG2 VAL 94 12.16 +/- 2.66 0.465% * 0.1440% (0.33 0.02 0.02) = 0.001% HG3 LYS+ 120 - QG2 VAL 94 18.50 +/- 3.94 0.179% * 0.1308% (0.30 0.02 0.02) = 0.000% HB3 PRO 59 - QG2 VAL 94 16.14 +/- 3.49 0.139% * 0.1577% (0.36 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 16.14 +/- 3.55 0.160% * 0.0956% (0.22 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 1 structures by 0.18 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 2.26, residual support = 2.75: HG13 ILE 19 - QG2 VAL 94 5.90 +/- 2.47 36.388% * 25.5352% (0.86 1.87 1.27) = 49.783% kept HG LEU 74 - QG2 VAL 94 6.27 +/- 1.95 19.671% * 28.5099% (0.48 3.76 6.08) = 30.047% kept QB ALA 91 - QG2 VAL 94 6.22 +/- 1.39 16.661% * 13.4510% (0.86 0.99 1.99) = 12.007% kept HG3 LYS+ 20 - QG2 VAL 94 8.48 +/- 2.86 6.355% * 10.8864% (0.70 0.98 0.78) = 3.707% kept HB3 LYS+ 20 - QG2 VAL 94 8.20 +/- 2.69 4.297% * 8.9446% (0.56 0.99 0.78) = 2.059% kept HB2 LYS+ 20 - QG2 VAL 94 8.25 +/- 2.79 4.545% * 5.8962% (0.30 1.24 0.78) = 1.436% kept HB2 LEU 17 - QG2 VAL 94 8.56 +/- 2.33 2.651% * 6.2175% (0.46 0.85 0.02) = 0.883% kept HG2 LYS+ 78 - QG2 VAL 94 11.76 +/- 3.65 6.303% * 0.1689% (0.53 0.02 0.02) = 0.057% QG2 THR 39 - QG2 VAL 94 10.93 +/- 2.83 2.885% * 0.1145% (0.36 0.02 0.02) = 0.018% HG3 ARG+ 22 - QG2 VAL 94 12.92 +/- 3.42 0.243% * 0.2760% (0.87 0.02 0.02) = 0.004% Distance limit 5.41 A violated in 0 structures by 0.01 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.209, support = 3.12, residual support = 7.22: HB2 GLU- 18 - QG2 VAL 94 6.83 +/- 2.84 48.406% * 82.3387% (0.22 3.41 8.06) = 89.380% kept HB3 GLU- 75 - QG2 VAL 94 7.53 +/- 2.63 40.706% * 11.3298% (0.14 0.73 0.13) = 10.342% kept HG3 PRO 104 - QG2 VAL 94 10.29 +/- 3.01 7.084% * 1.4069% (0.63 0.02 0.02) = 0.224% HG2 PRO 86 - QG2 VAL 94 11.94 +/- 2.49 1.205% * 0.7965% (0.36 0.02 0.02) = 0.022% HB VAL 105 - QG2 VAL 94 12.82 +/- 2.70 1.177% * 0.5980% (0.27 0.02 0.02) = 0.016% HB2 LYS+ 108 - QG2 VAL 94 18.36 +/- 3.15 0.143% * 1.9332% (0.87 0.02 0.02) = 0.006% HG3 PRO 116 - QG2 VAL 94 13.89 +/- 3.08 0.543% * 0.2989% (0.13 0.02 0.02) = 0.004% HG2 GLU- 64 - QG2 VAL 94 16.18 +/- 2.90 0.407% * 0.3834% (0.17 0.02 0.02) = 0.003% HB3 GLU- 109 - QG2 VAL 94 17.08 +/- 3.23 0.195% * 0.4831% (0.22 0.02 0.02) = 0.002% HB VAL 122 - QG2 VAL 94 17.87 +/- 3.40 0.132% * 0.4314% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.54 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 6 chemical-shift based assignments, quality = 0.0223, support = 0.02, residual support = 0.02: HN ALA 33 - QG2 VAL 94 9.31 +/- 3.09 56.705% * 19.9576% (0.02 0.02 0.02) = 69.983% kept HN SER 41 - QG2 VAL 94 13.33 +/- 2.64 12.508% * 12.7114% (0.02 0.02 0.02) = 9.832% kept HN LYS+ 117 - QG2 VAL 94 16.23 +/- 2.85 7.002% * 13.7395% (0.02 0.02 0.02) = 5.949% kept HN GLU- 45 - QG2 VAL 94 12.86 +/- 2.51 17.694% * 4.5735% (0.01 0.02 0.02) = 5.004% kept HN LYS+ 120 - QG2 VAL 94 18.55 +/- 3.56 3.047% * 25.5976% (0.03 0.02 0.02) = 4.823% kept HN ASN 119 - QG2 VAL 94 18.61 +/- 3.48 3.045% * 23.4204% (0.03 0.02 0.02) = 4.409% kept Distance limit 5.50 A violated in 15 structures by 2.69 A, eliminated. Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 4 chemical-shift based assignments, quality = 0.0232, support = 0.02, residual support = 0.02: HN ILE 101 - QG2 VAL 94 9.99 +/- 2.82 66.935% * 36.0745% (0.03 0.02 0.02) = 78.336% kept HN VAL 40 - QG2 VAL 94 12.64 +/- 2.83 25.410% * 20.1981% (0.01 0.02 0.02) = 16.651% kept HN GLU- 56 - QG2 VAL 94 19.20 +/- 2.97 3.420% * 37.6303% (0.03 0.02 0.02) = 4.175% kept HN VAL 62 - QG2 VAL 94 16.91 +/- 3.03 4.235% * 6.0971% (0.00 0.02 0.02) = 0.838% kept Distance limit 5.50 A violated in 15 structures by 3.32 A, eliminated. Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 7.39, residual support = 55.2: HA VAL 73 - QG2 VAL 94 4.04 +/- 2.17 77.189% * 63.3112% (0.59 7.62 57.18) = 96.449% kept HA ASN 89 - QG2 VAL 94 8.96 +/- 2.25 4.731% * 17.2176% (0.85 1.45 1.98) = 1.608% kept HA GLU- 75 - QG2 VAL 94 8.08 +/- 2.54 5.557% * 13.4446% (0.85 1.12 0.13) = 1.474% kept HA ALA 91 - QG2 VAL 94 8.28 +/- 1.53 5.687% * 3.9889% (0.90 0.32 1.99) = 0.448% HA2 GLY 114 - QG2 VAL 94 13.90 +/- 4.18 4.246% * 0.1513% (0.54 0.02 0.02) = 0.013% HA LEU 90 - QG2 VAL 94 8.98 +/- 2.23 1.589% * 0.1003% (0.36 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 94 10.86 +/- 2.62 0.417% * 0.2667% (0.95 0.02 0.02) = 0.002% HA SER 85 - QG2 VAL 94 10.49 +/- 2.51 0.338% * 0.2579% (0.92 0.02 0.02) = 0.002% HA VAL 65 - QG2 VAL 94 14.42 +/- 2.37 0.157% * 0.2649% (0.94 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 16.17 +/- 3.04 0.022% * 0.2579% (0.92 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 14.59 +/- 2.77 0.029% * 0.1406% (0.50 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 16.71 +/- 3.24 0.017% * 0.0743% (0.26 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 19.88 +/- 3.58 0.007% * 0.1836% (0.65 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 20.08 +/- 2.49 0.004% * 0.2579% (0.92 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 17.48 +/- 2.95 0.011% * 0.0825% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 6 chemical-shift based assignments, quality = 0.408, support = 1.14, residual support = 2.29: HN SER 41 - QG2 THR 39 3.96 +/- 0.81 94.415% * 86.8736% (0.41 1.15 2.29) = 99.910% kept HN ALA 33 - QG2 THR 39 10.92 +/- 2.42 1.238% * 3.0829% (0.83 0.02 0.02) = 0.046% HN GLU- 45 - QG2 THR 39 7.36 +/- 1.09 4.332% * 0.8217% (0.22 0.02 0.02) = 0.043% HN LYS+ 117 - QG2 THR 39 23.49 +/- 3.53 0.007% * 2.2387% (0.60 0.02 0.02) = 0.000% HN LYS+ 120 - QG2 THR 39 25.86 +/- 4.06 0.004% * 3.4915% (0.94 0.02 0.02) = 0.000% HN ASN 119 - QG2 THR 39 26.00 +/- 3.94 0.004% * 3.4915% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 0.02, residual support = 0.02: HN LYS+ 110 - QD1 LEU 74 13.09 +/- 2.56 51.794% * 38.3453% (0.37 0.02 0.02) = 57.518% kept HN CYS 121 - QD1 LEU 74 14.91 +/- 3.30 22.827% * 38.3453% (0.37 0.02 0.02) = 25.349% kept HN VAL 122 - QD1 LEU 74 14.91 +/- 3.63 25.379% * 23.3094% (0.22 0.02 0.02) = 17.132% kept Distance limit 5.50 A violated in 19 structures by 5.82 A, eliminated. Peak unassigned. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 4.45, residual support = 29.3: QE TYR 83 - QD1 LEU 74 4.32 +/- 0.87 99.574% * 99.5902% (0.36 4.45 29.28) = 99.998% kept HZ3 TRP 51 - QD1 LEU 74 13.52 +/- 2.99 0.426% * 0.4098% (0.33 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3866 (1.16, 0.11, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 16 chemical-shift based assignments, quality = 0.621, support = 4.07, residual support = 47.4: O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.01 48.168% * 77.0235% (0.74 10.0 10.00 4.00 47.38) = 77.624% kept O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 47.644% * 22.4448% (0.22 10.0 10.00 4.32 47.38) = 22.374% kept HA1 GLY 58 - QG1 VAL 47 8.72 +/- 3.36 2.389% * 0.0236% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 47 7.17 +/- 3.45 1.422% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG1 VAL 47 7.50 +/- 2.91 0.242% * 0.0770% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 9.14 +/- 2.89 0.077% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG1 VAL 47 13.64 +/- 3.65 0.005% * 0.0910% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 47 15.26 +/- 4.33 0.019% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 47 13.78 +/- 3.72 0.009% * 0.0265% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 47 15.37 +/- 3.86 0.003% * 0.0649% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 15.41 +/- 4.18 0.002% * 0.0468% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 13.42 +/- 3.82 0.007% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 18.84 +/- 4.96 0.001% * 0.0953% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 13.58 +/- 3.89 0.009% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 18.77 +/- 5.16 0.001% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 15.72 +/- 4.07 0.001% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3872 (0.89, 0.90, 22.11 ppm): 2 diagonal assignments: QG1 VAL 47 - QG1 VAL 47 (0.90) kept QG2 VAL 47 - QG2 VAL 47 (0.15) kept Peak 3873 (0.94, 0.95, 22.08 ppm): 1 diagonal assignment: QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 20 chemical-shift based assignments, quality = 0.167, support = 0.26, residual support = 0.154: HB ILE 29 - QG1 VAL 47 5.19 +/- 2.29 66.221% * 7.7011% (0.08 1.00 0.22 0.13) = 56.900% kept HB3 LYS+ 55 - QG2 VAL 62 9.89 +/- 2.55 5.923% * 49.4897% (0.29 1.00 0.40 0.24) = 32.705% kept HB3 LYS+ 55 - QG1 VAL 47 10.02 +/- 2.89 14.198% * 2.8789% (0.34 1.00 0.02 0.02) = 4.561% kept T HB ILE 29 - QG2 VAL 62 10.15 +/- 2.09 4.652% * 5.9051% (0.07 10.00 0.02 0.02) = 3.065% kept HG3 PRO 31 - QG1 VAL 47 9.29 +/- 2.58 6.923% * 2.9501% (0.35 1.00 0.02 0.02) = 2.279% kept HG3 PRO 31 - QG2 VAL 62 13.52 +/- 2.74 0.863% * 2.5090% (0.30 1.00 0.02 0.02) = 0.242% HB2 GLU- 75 - QG1 VAL 47 15.80 +/- 3.82 0.128% * 2.3834% (0.28 1.00 0.02 0.02) = 0.034% HG3 PRO 104 - QG1 VAL 47 15.52 +/- 3.90 0.232% * 1.2821% (0.15 1.00 0.02 0.02) = 0.033% HG2 PRO 112 - QG2 VAL 62 20.72 +/- 4.96 0.182% * 1.3955% (0.17 1.00 0.02 0.02) = 0.028% HB3 GLU- 109 - QG2 VAL 62 23.51 +/- 4.83 0.090% * 2.3787% (0.28 1.00 0.02 0.02) = 0.024% HG2 PRO 112 - QG1 VAL 47 17.50 +/- 3.81 0.125% * 1.6408% (0.19 1.00 0.02 0.02) = 0.023% HB2 GLU- 75 - QG2 VAL 62 18.62 +/- 3.43 0.085% * 2.0270% (0.24 1.00 0.02 0.02) = 0.019% HB VAL 122 - QG1 VAL 47 21.30 +/- 5.33 0.053% * 2.8789% (0.34 1.00 0.02 0.02) = 0.017% HB3 GLU- 109 - QG1 VAL 47 20.18 +/- 3.89 0.051% * 2.7969% (0.33 1.00 0.02 0.02) = 0.016% HG3 PRO 116 - QG1 VAL 47 18.78 +/- 3.45 0.041% * 3.0569% (0.36 1.00 0.02 0.02) = 0.014% HG3 PRO 104 - QG2 VAL 62 19.12 +/- 3.72 0.109% * 1.0904% (0.13 1.00 0.02 0.02) = 0.013% HG3 PRO 116 - QG2 VAL 62 22.12 +/- 4.08 0.038% * 2.5998% (0.31 1.00 0.02 0.02) = 0.011% HB VAL 122 - QG2 VAL 62 24.42 +/- 5.99 0.029% * 2.4484% (0.29 1.00 0.02 0.02) = 0.008% HB2 PRO 116 - QG1 VAL 47 19.14 +/- 3.34 0.031% * 1.3982% (0.17 1.00 0.02 0.02) = 0.005% HB2 PRO 116 - QG2 VAL 62 22.63 +/- 4.11 0.028% * 1.1891% (0.14 1.00 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 4 structures by 0.48 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 3875 (0.93, 0.93, 22.15 ppm): 2 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.18) kept QG1 VAL 47 - QG1 VAL 47 (0.07) kept Peak 3876 (4.35, 0.96, 22.04 ppm): 10 chemical-shift based assignments, quality = 0.111, support = 4.11, residual support = 31.6: T HB THR 61 - QG2 VAL 62 5.46 +/- 0.43 67.459% * 96.1395% (0.11 10.00 4.13 31.74) = 99.552% kept HA LYS+ 60 - QG2 VAL 62 7.17 +/- 0.74 17.103% * 1.5998% (0.02 1.00 1.75 0.15) = 0.420% HA1 GLY 26 - QG2 VAL 62 10.64 +/- 3.41 8.179% * 0.0903% (0.10 1.00 0.02 0.02) = 0.011% T HA VAL 94 - QG2 VAL 62 17.63 +/- 3.79 0.568% * 0.9034% (0.10 10.00 0.02 0.02) = 0.008% HA2 GLY 26 - QG2 VAL 62 10.38 +/- 3.17 5.763% * 0.0548% (0.06 1.00 0.02 0.02) = 0.005% T HA VAL 73 - QG2 VAL 62 17.32 +/- 3.26 0.256% * 1.0190% (0.12 10.00 0.02 0.02) = 0.004% HA THR 38 - QG2 VAL 62 15.81 +/- 3.16 0.450% * 0.0260% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 89 - QG2 VAL 62 18.96 +/- 3.11 0.117% * 0.0838% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 VAL 62 20.94 +/- 5.16 0.084% * 0.0161% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 VAL 62 24.66 +/- 4.28 0.020% * 0.0674% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.187, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 62 16.84 +/- 3.13 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.34 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: QD PHE 21 - QB ALA 103 10.08 +/- 2.74 47.863% * 36.4796% (0.71 0.02 0.02) = 48.139% kept HD21 ASN 119 - QB ALA 103 11.82 +/- 3.68 35.998% * 43.0955% (0.83 0.02 0.02) = 42.772% kept HZ PHE 21 - QB ALA 103 12.28 +/- 2.98 16.140% * 20.4249% (0.40 0.02 0.02) = 9.089% kept Distance limit 5.50 A violated in 16 structures by 2.95 A, eliminated. Peak unassigned. Peak 3879 (3.18, 1.42, 21.49 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 1.37, residual support = 4.25: HB3 PHE 34 - QG2 THR 38 5.07 +/- 1.42 72.976% * 81.9992% (0.62 1.41 4.55) = 93.358% kept HD3 PRO 35 - QG2 THR 38 6.42 +/- 1.32 26.323% * 16.1553% (0.24 0.73 0.02) = 6.635% kept HD3 ARG+ 84 - QG2 THR 38 17.85 +/- 3.67 0.305% * 1.2934% (0.69 0.02 0.02) = 0.006% HA1 GLY 58 - QG2 THR 38 16.38 +/- 3.19 0.320% * 0.2636% (0.14 0.02 0.02) = 0.001% HD2 ARG+ 53 - QG2 THR 38 19.21 +/- 3.37 0.077% * 0.2886% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 3880 (2.87, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3881 (1.58, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3882 (4.49, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.06) kept Peak 3883 (4.18, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.02) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 10 chemical-shift based assignments, quality = 0.146, support = 2.45, residual support = 5.85: T HB3 GLU- 75 - HA VAL 73 5.93 +/- 0.74 55.094% * 75.2492% (0.12 10.00 2.59 6.39) = 90.749% kept HB2 GLU- 18 - HA VAL 73 7.25 +/- 2.55 31.063% * 7.0799% (0.19 1.00 1.21 0.63) = 4.814% kept HG3 PRO 104 - HA VAL 73 10.30 +/- 3.62 12.285% * 16.4787% (0.56 1.00 0.97 0.35) = 4.431% kept HG2 PRO 86 - HA VAL 73 12.31 +/- 2.28 0.655% * 0.1928% (0.32 1.00 0.02 0.02) = 0.003% HB VAL 105 - HA VAL 73 14.08 +/- 3.34 0.413% * 0.1448% (0.24 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA VAL 73 20.63 +/- 3.92 0.051% * 0.4680% (0.77 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA VAL 73 14.55 +/- 2.94 0.259% * 0.0724% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 19.04 +/- 3.61 0.108% * 0.1170% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 20.14 +/- 3.63 0.034% * 0.1044% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 20.11 +/- 3.38 0.038% * 0.0928% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 10 chemical-shift based assignments, quality = 0.499, support = 3.65, residual support = 27.0: O T HB VAL 73 - HA VAL 73 2.45 +/- 0.23 96.508% * 96.1008% (0.50 10.0 10.00 3.65 26.99) = 99.973% kept T HB3 LYS+ 72 - HA VAL 73 4.79 +/- 0.26 2.269% * 0.9610% (0.50 1.0 10.00 0.02 19.89) = 0.024% T HB2 PRO 104 - HA VAL 73 11.37 +/- 3.86 0.251% * 0.9010% (0.47 1.0 10.00 0.02 0.35) = 0.002% HD3 LYS+ 72 - HA VAL 73 6.36 +/- 1.09 0.904% * 0.0507% (0.26 1.0 1.00 0.02 19.89) = 0.000% HG3 PRO 112 - HA VAL 73 15.67 +/- 4.32 0.059% * 0.1486% (0.77 1.0 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 66 - HA VAL 73 15.82 +/- 3.25 0.005% * 1.4337% (0.74 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 59 - HA VAL 73 19.91 +/- 4.29 0.001% * 0.1486% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HA VAL 73 19.93 +/- 4.49 0.001% * 0.1405% (0.73 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA VAL 73 20.13 +/- 3.68 0.001% * 0.0782% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA VAL 73 19.48 +/- 3.87 0.001% * 0.0370% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3886 (0.10, 1.31, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1897 with diagonal assignment : 176 without assignment possibility : 665 with one assignment possibility : 36 with multiple assignment possibilities : 1020 with given assignment possibilities : 0 with unique volume contribution : 369 with multiple volume contributions : 687 eliminated by violation filter : 119 Peaks: selected : 1897 without assignment : 869 with assignment : 1028 with unique assignment : 481 with multiple assignment : 547 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 : 1028 Atoms with eliminated volume contribution > 2.5: QD2 LEU 17 3.4 QD2 LEU 23 6.0 HG2 LYS+ 32 2.7 QB ALA 33 7.4 HA LYS+ 44 4.7 HA1 GLY 58 8.5 QG2 VAL 62 2.9 HN LYS+ 66 3.1 HA ILE 68 4.5 QD1 ILE 68 4.2 HB3 SER 69 4.0 QB ALA 70 2.8 HG LEU 74 8.4 QD1 LEU 74 4.0 QD2 LEU 74 5.0 HB2 ARG+ 84 3.1 HG3 ARG+ 84 3.4 HB2 PRO 86 3.2 HG3 PRO 86 2.6 HB2 SER 88 3.1 HA ASN 89 11.6 HB3 MET 97 2.8 HB2 HIS+ 98 3.6 QG1 VAL 99 3.1 QD1 ILE 100 6.0 QG2 ILE 101 5.0 QD1 ILE 101 4.9 QB ALA 103 5.4 HA THR 106 3.4 HG3 LYS+ 108 6.9 QG2 VAL 125 4.0 HB3 MET 126 4.3 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 9 chemical-shift based assignments, quality = 0.544, support = 1.72, residual support = 5.34: T HA VAL 80 - QD TYR 83 3.59 +/- 1.13 87.290% * 93.0376% (0.55 10.00 1.73 5.35) = 99.669% kept HB THR 79 - QD TYR 83 6.87 +/- 1.28 4.680% * 4.4474% (0.89 1.00 0.51 0.02) = 0.255% HA ASN 89 - QD TYR 83 8.92 +/- 1.68 3.068% * 1.9209% (0.36 1.00 0.54 0.02) = 0.072% HA1 GLY 71 - QD TYR 83 11.17 +/- 3.16 3.941% * 0.0333% (0.17 1.00 0.02 0.02) = 0.002% HB2 SER 69 - QD TYR 83 12.47 +/- 3.19 0.402% * 0.1707% (0.86 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QD TYR 83 11.48 +/- 2.89 0.560% * 0.0294% (0.15 1.00 0.02 0.02) = 0.000% HA THR 39 - QD TYR 83 17.05 +/- 3.16 0.036% * 0.1382% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 62 - QD TYR 83 19.74 +/- 3.52 0.008% * 0.1865% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 48 - QD TYR 83 17.94 +/- 3.23 0.015% * 0.0360% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 1 structures by 0.13 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.61, residual support = 71.3: * HN TYR 83 - QD TYR 83 3.10 +/- 0.89 100.000% *100.0000% (0.72 5.61 71.25) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 7 chemical-shift based assignments, quality = 0.926, support = 4.6, residual support = 71.2: * HA TYR 83 - QD TYR 83 2.94 +/- 0.63 99.124% * 94.5733% (0.93 4.60 71.25) = 99.976% kept HA ASN 89 - QD TYR 83 8.92 +/- 1.68 0.534% * 4.1724% (0.35 0.54 0.02) = 0.024% HA LYS+ 20 - QD TYR 83 10.68 +/- 1.85 0.244% * 0.1268% (0.29 0.02 0.02) = 0.000% HA ASP- 36 - QD TYR 83 16.62 +/- 4.96 0.077% * 0.2822% (0.64 0.02 0.02) = 0.000% HA LYS+ 120 - QD TYR 83 17.46 +/- 3.19 0.008% * 0.2657% (0.60 0.02 0.02) = 0.000% HA ASN 119 - QD TYR 83 17.57 +/- 2.71 0.006% * 0.3139% (0.71 0.02 0.02) = 0.000% HA THR 61 - QD TYR 83 19.72 +/- 4.52 0.007% * 0.2657% (0.60 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 3.74, residual support = 71.3: O T HB3 TYR 83 - QD TYR 83 2.50 +/- 0.16 99.857% * 99.1337% (0.84 10.0 10.00 3.74 71.25) = 99.999% kept HA ASN 89 - QD TYR 83 8.92 +/- 1.68 0.143% * 0.8663% (0.27 1.0 1.00 0.54 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 3.94, residual support = 51.0: O T HB3 PHE 34 - QD PHE 34 2.50 +/- 0.18 92.006% * 91.3132% (0.86 10.0 10.00 3.95 51.42) = 99.231% kept HD3 PRO 35 - QD PHE 34 4.23 +/- 0.71 7.875% * 8.2616% (0.89 1.0 1.00 1.75 0.02) = 0.768% kept HD3 ARG+ 84 - QD PHE 34 15.44 +/- 3.69 0.066% * 0.0596% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - QD PHE 34 12.33 +/- 3.74 0.050% * 0.0512% (0.48 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 16.35 +/- 2.58 0.002% * 0.2339% (0.22 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD PHE 34 19.34 +/- 3.85 0.002% * 0.0804% (0.76 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.743, support = 3.94, residual support = 51.4: * O T HB2 PHE 34 - QD PHE 34 2.43 +/- 0.14 97.096% * 98.3995% (0.74 10.0 10.00 3.94 51.42) = 99.997% kept HB3 ASP- 36 - QD PHE 34 6.71 +/- 1.69 2.837% * 0.0861% (0.65 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 20 - QD PHE 34 10.89 +/- 2.67 0.058% * 0.1075% (0.81 1.0 1.00 0.02 0.11) = 0.000% T HA1 GLY 58 - QD PHE 34 16.35 +/- 2.58 0.002% * 1.2776% (0.97 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 25 - QD PHE 34 17.92 +/- 2.55 0.001% * 0.1117% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - QD PHE 34 14.88 +/- 3.59 0.006% * 0.0174% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.59, residual support = 34.2: T HB3 LYS+ 32 - QD PHE 34 3.96 +/- 1.11 58.858% * 32.4118% (0.55 10.00 5.02 37.26) = 68.796% kept T HB ILE 19 - QD PHE 34 6.53 +/- 1.65 11.087% * 56.7425% (0.96 10.00 3.41 24.12) = 22.686% kept T HD3 LYS+ 32 - QD PHE 34 4.79 +/- 1.19 26.365% * 8.8333% (0.15 10.00 4.35 37.26) = 8.398% kept HG LEU 17 - QD PHE 34 11.65 +/- 3.04 3.008% * 1.0444% (0.95 1.00 0.37 0.02) = 0.113% T HB3 LEU 90 - QD PHE 34 12.75 +/- 3.13 0.337% * 0.3241% (0.55 10.00 0.02 0.02) = 0.004% T HD3 LYS+ 60 - QD PHE 34 15.22 +/- 3.78 0.114% * 0.5416% (0.92 10.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - QD PHE 34 15.29 +/- 3.85 0.073% * 0.0571% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QD PHE 34 11.07 +/- 1.24 0.136% * 0.0257% (0.43 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QD PHE 34 15.48 +/- 2.35 0.024% * 0.0195% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.02 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 1.28, residual support = 4.43: T QG2 THR 38 - QD PHE 34 4.80 +/- 1.44 59.382% * 84.4993% (0.96 10.00 1.30 4.55) = 97.377% kept QB ALA 42 - QD PHE 34 7.24 +/- 2.11 14.352% * 5.6665% (0.92 1.00 0.91 0.02) = 1.578% kept QB ALA 37 - QD PHE 34 6.78 +/- 1.43 13.596% * 1.8922% (0.96 1.00 0.29 0.02) = 0.499% HG LEU 74 - QD PHE 34 9.61 +/- 2.59 2.842% * 3.8260% (0.39 1.00 1.44 0.99) = 0.211% HD3 LYS+ 20 - QD PHE 34 10.89 +/- 2.46 4.841% * 2.0984% (0.45 1.00 0.69 0.11) = 0.197% HD3 LYS+ 44 - QD PHE 34 11.18 +/- 2.51 4.238% * 1.6550% (0.89 1.00 0.27 0.02) = 0.136% HB3 LYS+ 60 - QD PHE 34 15.26 +/- 3.75 0.277% * 0.0460% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD PHE 34 13.33 +/- 3.32 0.310% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD PHE 34 16.04 +/- 3.47 0.118% * 0.0818% (0.60 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - QD PHE 34 20.83 +/- 4.62 0.028% * 0.1210% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD PHE 34 18.64 +/- 2.25 0.015% * 0.0764% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 4 structures by 0.43 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 4.56, residual support = 24.1: QD1 ILE 19 - QD PHE 34 4.74 +/- 1.32 63.742% * 71.1471% (1.00 4.73 24.12) = 94.321% kept HG12 ILE 19 - QD PHE 34 6.87 +/- 1.56 9.579% * 27.7618% (0.98 1.88 24.12) = 5.531% kept QG2 VAL 94 - QD PHE 34 7.52 +/- 2.52 17.067% * 0.2984% (0.99 0.02 0.02) = 0.106% HG LEU 67 - QD PHE 34 10.81 +/- 3.13 8.546% * 0.2186% (0.73 0.02 0.02) = 0.039% QG2 ILE 101 - QD PHE 34 11.83 +/- 2.96 0.446% * 0.1130% (0.38 0.02 0.02) = 0.001% QG2 ILE 48 - QD PHE 34 10.88 +/- 1.52 0.417% * 0.0837% (0.28 0.02 0.02) = 0.001% HG2 PRO 59 - QD PHE 34 15.69 +/- 3.44 0.128% * 0.2068% (0.69 0.02 0.02) = 0.001% QG1 VAL 62 - QD PHE 34 14.61 +/- 2.35 0.074% * 0.1705% (0.57 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 4 structures by 0.61 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 4.48, residual support = 25.2: * HN PHE 21 - QD PHE 21 2.58 +/- 0.70 83.336% * 68.3835% (0.31 4.54 26.62) = 93.637% kept HN ARG+ 22 - QD PHE 21 4.32 +/- 0.73 12.545% * 30.6173% (0.17 3.58 4.83) = 6.311% kept HN GLN 102 - QD PHE 21 9.82 +/- 2.86 4.065% * 0.7818% (0.79 0.02 0.02) = 0.052% HN THR 96 - QD PHE 21 10.44 +/- 2.38 0.055% * 0.2174% (0.22 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.74, residual support = 26.6: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 2.74 26.62) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 2.05, residual support = 26.6: O HB2 PHE 21 - QD PHE 21 2.45 +/- 0.17 97.482% * 99.7553% (0.65 10.0 2.05 26.62) = 99.999% kept HE3 LYS+ 113 - QD PHE 21 13.15 +/- 5.03 2.331% * 0.0545% (0.35 1.0 0.02 0.02) = 0.001% HB3 ASN 76 - QD PHE 21 14.99 +/- 3.69 0.127% * 0.0362% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - QD PHE 21 9.99 +/- 2.15 0.049% * 0.0820% (0.53 1.0 0.02 0.02) = 0.000% HE3 LYS+ 55 - QD PHE 21 13.41 +/- 3.30 0.011% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% HE2 LYS+ 117 - QD PHE 21 20.62 +/- 2.76 0.000% * 0.0495% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.45, support = 2.58, residual support = 26.6: O HB3 PHE 21 - QD PHE 21 2.52 +/- 0.17 95.698% * 84.1224% (0.45 10.0 1.00 2.58 26.62) = 99.209% kept HE3 LYS+ 20 - QD PHE 21 6.16 +/- 1.63 4.208% * 15.2419% (0.69 1.0 1.00 2.37 19.72) = 0.790% kept HA1 GLY 58 - QD PHE 21 9.99 +/- 2.15 0.072% * 0.1750% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - QD PHE 21 13.13 +/- 3.20 0.017% * 0.0371% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASN 119 - QD PHE 21 20.90 +/- 4.41 0.001% * 0.3713% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 115 - QD PHE 21 16.57 +/- 3.37 0.004% * 0.0522% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 14 chemical-shift based assignments, quality = 0.786, support = 5.98, residual support = 44.6: T HB ILE 29 - QD PHE 21 3.94 +/- 1.10 69.756% * 95.5867% (0.79 10.00 6.02 44.88) = 99.371% kept HG3 PRO 31 - QD PHE 21 6.46 +/- 2.02 22.216% * 1.3008% (0.75 1.00 0.29 0.02) = 0.431% HB2 LEU 23 - QD PHE 21 6.90 +/- 1.22 5.600% * 2.3498% (0.52 1.00 0.75 1.12) = 0.196% HB3 GLU- 56 - QD PHE 21 12.95 +/- 3.54 0.490% * 0.0581% (0.48 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD PHE 21 12.81 +/- 2.96 0.188% * 0.1129% (0.93 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QD PHE 21 9.98 +/- 2.83 1.076% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD PHE 21 12.71 +/- 2.24 0.144% * 0.0956% (0.79 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 21 14.55 +/- 3.54 0.111% * 0.1191% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - QD PHE 21 15.26 +/- 3.09 0.129% * 0.0535% (0.44 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD PHE 21 15.78 +/- 2.72 0.049% * 0.1170% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD PHE 21 15.07 +/- 2.07 0.065% * 0.0772% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD PHE 21 13.17 +/- 2.47 0.121% * 0.0332% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 122 - QD PHE 21 18.58 +/- 4.80 0.029% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - QD PHE 21 17.36 +/- 3.68 0.026% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 2 structures by 0.15 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 1.87, residual support = 4.16: HB3 ARG+ 22 - QD PHE 21 5.75 +/- 0.69 48.147% * 77.0718% (0.64 2.11 4.83) = 85.185% kept HB3 MET 97 - QD PHE 21 7.88 +/- 3.27 31.512% * 20.1708% (0.71 0.50 0.33) = 14.591% kept HB VAL 99 - QD PHE 21 8.35 +/- 2.74 16.158% * 0.3990% (0.35 0.02 0.02) = 0.148% HB3 MET 126 - QD PHE 21 15.84 +/- 6.44 2.098% * 0.9535% (0.83 0.02 0.02) = 0.046% HG3 ARG+ 84 - QD PHE 21 15.24 +/- 3.26 0.767% * 1.0058% (0.88 0.02 0.02) = 0.018% HD3 LYS+ 55 - QD PHE 21 12.67 +/- 3.00 1.319% * 0.3990% (0.35 0.02 0.02) = 0.012% Distance limit 4.71 A violated in 4 structures by 0.45 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 3.22, residual support = 41.7: QG2 ILE 29 - QD PHE 21 3.61 +/- 1.23 52.301% * 31.1743% (0.90 3.15 44.88) = 57.931% kept HG12 ILE 29 - QD PHE 21 4.66 +/- 0.96 24.283% * 39.6154% (0.97 3.72 44.88) = 34.180% kept HG12 ILE 68 - QD PHE 21 6.39 +/- 2.50 11.356% * 15.1057% (0.90 1.53 5.44) = 6.095% kept HG LEU 74 - QD PHE 21 8.40 +/- 2.40 3.767% * 13.0904% (0.67 1.77 0.51) = 1.752% kept QG2 VAL 62 - QD PHE 21 9.22 +/- 2.89 1.795% * 0.2089% (0.95 0.02 0.02) = 0.013% QG2 VAL 99 - QD PHE 21 7.22 +/- 2.23 3.278% * 0.1075% (0.49 0.02 0.02) = 0.013% QD1 LEU 17 - QD PHE 21 9.98 +/- 2.10 0.964% * 0.2089% (0.95 0.02 0.02) = 0.007% QG2 VAL 73 - QD PHE 21 8.71 +/- 2.49 2.024% * 0.0990% (0.45 0.02 0.02) = 0.007% QG1 VAL 105 - QD PHE 21 12.29 +/- 3.33 0.182% * 0.2131% (0.97 0.02 0.02) = 0.001% HG3 LYS+ 63 - QD PHE 21 12.75 +/- 2.68 0.050% * 0.1768% (0.80 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.788, support = 5.03, residual support = 35.3: T HB3 LYS+ 32 - QE PHE 34 3.42 +/- 1.15 55.342% * 44.4221% (0.90 10.00 5.85 37.26) = 67.856% kept T HD3 LYS+ 32 - QE PHE 34 4.21 +/- 1.20 27.119% * 22.8578% (0.46 10.00 4.12 37.26) = 17.109% kept T HB ILE 19 - QE PHE 34 5.16 +/- 1.66 16.886% * 32.2571% (0.65 10.00 2.38 24.12) = 15.034% kept T HD3 LYS+ 60 - QE PHE 34 14.69 +/- 3.68 0.041% * 0.2659% (0.54 10.00 0.02 0.02) = 0.000% T HB3 LEU 90 - QE PHE 34 11.76 +/- 3.25 0.108% * 0.0929% (0.19 10.00 0.02 0.02) = 0.000% HG LEU 17 - QE PHE 34 10.62 +/- 2.74 0.218% * 0.0304% (0.62 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - QE PHE 34 10.18 +/- 2.58 0.228% * 0.0176% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QE PHE 34 14.77 +/- 3.80 0.020% * 0.0341% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 16.12 +/- 2.47 0.024% * 0.0105% (0.21 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QE PHE 34 16.20 +/- 2.51 0.014% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.608, support = 1.41, residual support = 4.27: T QG2 THR 38 - QE PHE 34 5.91 +/- 1.72 29.527% * 79.5001% (0.62 10.00 1.47 4.55) = 93.362% kept HG LEU 74 - QE PHE 34 8.33 +/- 2.78 16.346% * 2.5799% (0.35 1.00 0.84 0.99) = 1.677% kept HD3 LYS+ 20 - QE PHE 34 9.24 +/- 2.36 5.587% * 7.0283% (0.78 1.00 1.03 0.11) = 1.562% kept QB ALA 42 - QE PHE 34 7.39 +/- 2.22 16.529% * 2.3191% (0.68 1.00 0.39 0.02) = 1.525% kept HB2 LYS+ 20 - QE PHE 34 8.60 +/- 1.98 4.949% * 4.1619% (0.39 1.00 1.20 0.11) = 0.819% kept QB ALA 37 - QE PHE 34 8.13 +/- 1.70 7.636% * 1.1458% (0.62 1.00 0.21 0.02) = 0.348% HB3 LYS+ 20 - QE PHE 34 8.62 +/- 1.81 4.538% * 1.8789% (0.18 1.00 1.19 0.11) = 0.339% QG2 THR 39 - QE PHE 34 8.10 +/- 2.29 9.764% * 0.6164% (0.33 1.00 0.21 0.02) = 0.239% HD3 LYS+ 44 - QE PHE 34 10.93 +/- 2.59 4.713% * 0.6858% (0.28 1.00 0.28 0.02) = 0.129% HG2 LYS+ 78 - QE PHE 34 15.12 +/- 4.25 0.352% * 0.0354% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - QE PHE 34 19.82 +/- 4.18 0.058% * 0.0484% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 3 structures by 0.36 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 4.24, residual support = 24.1: QD1 ILE 19 - QE PHE 34 3.91 +/- 1.32 65.637% * 67.2304% (0.89 4.45 24.12) = 90.394% kept HG12 ILE 19 - QE PHE 34 5.58 +/- 1.63 14.704% * 31.5257% (0.83 2.25 24.12) = 9.496% kept QG2 VAL 94 - QE PHE 34 7.14 +/- 2.37 11.856% * 0.2889% (0.85 0.02 0.02) = 0.070% HG LEU 67 - QE PHE 34 10.64 +/- 2.90 6.174% * 0.2715% (0.80 0.02 0.02) = 0.034% QG2 ILE 101 - QE PHE 34 10.54 +/- 2.81 0.974% * 0.1647% (0.49 0.02 0.02) = 0.003% QG2 ILE 48 - QE PHE 34 10.28 +/- 1.86 0.421% * 0.1287% (0.38 0.02 0.02) = 0.001% HG2 PRO 59 - QE PHE 34 14.99 +/- 3.43 0.185% * 0.2614% (0.77 0.02 0.02) = 0.001% QG1 VAL 62 - QE PHE 34 14.17 +/- 2.18 0.049% * 0.1287% (0.38 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 2 structures by 0.21 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 7 chemical-shift based assignments, quality = 0.655, support = 1.09, residual support = 0.0281: QE PHE 34 - QE PHE 21 6.11 +/- 2.50 32.525% * 67.7978% (0.71 1.20 0.02) = 86.509% kept HN VAL 47 - QE PHE 21 6.96 +/- 1.97 25.422% * 6.0170% (0.26 0.29 0.16) = 6.001% kept QD PHE 34 - QE PHE 21 7.23 +/- 2.01 7.829% * 12.8901% (0.32 0.51 0.02) = 3.959% kept HE22 GLN 102 - QE PHE 21 11.54 +/- 2.51 5.490% * 10.6554% (0.26 0.51 0.02) = 2.295% kept HZ PHE 34 - QE PHE 21 6.86 +/- 2.91 21.819% * 1.1315% (0.71 0.02 0.02) = 0.969% kept HZ2 TRP 51 - QE PHE 21 11.80 +/- 2.50 5.571% * 1.1315% (0.71 0.02 0.02) = 0.247% HN ARG+ 84 - QE PHE 21 13.94 +/- 2.76 1.344% * 0.3766% (0.24 0.02 0.02) = 0.020% Distance limit 4.69 A violated in 4 structures by 0.54 A, kept. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 15 chemical-shift based assignments, quality = 0.373, support = 1.58, residual support = 21.9: QG2 ILE 29 - QE PHE 21 4.85 +/- 1.29 23.598% * 14.3959% (0.33 1.86 44.88) = 32.953% kept HG12 ILE 68 - QE PHE 21 5.22 +/- 2.30 16.208% * 9.8810% (0.33 1.28 5.44) = 15.535% kept HG13 ILE 68 - QE PHE 21 5.55 +/- 2.12 8.453% * 18.8644% (0.44 1.86 5.44) = 15.469% kept HG12 ILE 29 - QE PHE 21 6.10 +/- 1.35 6.515% * 18.1809% (0.44 1.79 44.88) = 11.490% kept QD1 LEU 67 - QE PHE 21 6.90 +/- 2.40 7.759% * 14.5437% (0.37 1.71 2.60) = 10.946% kept QG1 VAL 47 - QE PHE 21 5.58 +/- 2.31 25.239% * 4.1393% (0.30 0.59 0.16) = 10.134% kept HG LEU 74 - QE PHE 21 8.03 +/- 2.70 1.834% * 14.4650% (0.62 1.02 0.51) = 2.573% kept QG2 VAL 73 - QE PHE 21 8.15 +/- 2.46 1.785% * 3.7652% (0.95 0.17 0.02) = 0.652% kept QD1 LEU 17 - QE PHE 21 9.94 +/- 2.61 4.137% * 0.3628% (0.78 0.02 0.02) = 0.146% QG2 VAL 62 - QE PHE 21 9.44 +/- 3.10 3.073% * 0.1862% (0.40 0.02 0.02) = 0.056% QG2 VAL 99 - QE PHE 21 7.97 +/- 2.44 0.789% * 0.4441% (0.96 0.02 0.02) = 0.034% QG1 VAL 105 - QE PHE 21 12.71 +/- 3.13 0.271% * 0.3462% (0.75 0.02 0.02) = 0.009% QG2 VAL 105 - QE PHE 21 11.86 +/- 2.99 0.252% * 0.1260% (0.27 0.02 0.02) = 0.003% QG2 VAL 87 - QE PHE 21 12.98 +/- 2.21 0.046% * 0.1862% (0.40 0.02 0.02) = 0.001% HG3 LYS+ 63 - QE PHE 21 12.85 +/- 2.81 0.040% * 0.1130% (0.24 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 2.74, residual support = 26.6: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 100.000% * 99.9096% (0.97 10.0 2.74 26.62) = 100.000% kept HD21 ASN 119 - QE PHE 21 22.03 +/- 4.10 0.000% * 0.0904% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 4.01, residual support = 35.8: T HB3 LYS+ 32 - HZ PHE 34 5.01 +/- 1.15 37.353% * 45.8100% (0.93 10.00 4.76 37.26) = 49.848% kept T HD3 LYS+ 32 - HZ PHE 34 5.46 +/- 1.72 33.538% * 39.6487% (0.81 10.00 3.70 37.26) = 38.737% kept T HB ILE 19 - HZ PHE 34 5.98 +/- 2.11 27.410% * 14.2937% (0.33 10.00 1.77 24.12) = 11.413% kept HB3 LEU 17 - HZ PHE 34 11.34 +/- 3.13 0.780% * 0.0345% (0.70 1.00 0.02 0.02) = 0.001% T HD3 LYS+ 60 - HZ PHE 34 16.54 +/- 4.11 0.210% * 0.1184% (0.24 10.00 0.02 0.02) = 0.001% HG LEU 17 - HZ PHE 34 11.80 +/- 3.20 0.409% * 0.0147% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HZ PHE 34 16.63 +/- 4.26 0.105% * 0.0178% (0.36 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HZ PHE 34 17.68 +/- 2.82 0.060% * 0.0250% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HZ PHE 34 17.77 +/- 2.90 0.042% * 0.0269% (0.55 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 17.08 +/- 4.63 0.092% * 0.0106% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.07 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 0.577, residual support = 0.397: T QB ALA 103 - HZ PHE 34 11.54 +/- 3.05 7.664% * 76.4789% (0.88 10.00 0.29 0.02) = 46.902% kept HG LEU 74 - HZ PHE 34 9.27 +/- 3.35 30.001% * 15.7827% (0.63 1.00 0.85 0.99) = 37.887% kept HG3 LYS+ 20 - HZ PHE 34 9.36 +/- 2.68 25.631% * 4.7889% (0.15 1.00 1.09 0.11) = 9.821% kept QG2 THR 46 - HZ PHE 34 9.64 +/- 3.37 24.602% * 2.6431% (0.36 1.00 0.25 0.02) = 5.203% kept HB2 LEU 17 - HZ PHE 34 11.33 +/- 3.19 11.898% * 0.1939% (0.33 1.00 0.02 0.02) = 0.185% HB2 LYS+ 55 - HZ PHE 34 20.44 +/- 2.74 0.203% * 0.1125% (0.19 1.00 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 14 structures by 2.05 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.78, residual support = 62.9: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 99.996% * 99.8491% (0.87 10.0 1.78 62.95) = 100.000% kept HN HIS+ 98 - HD1 TRP 51 17.85 +/- 3.32 0.003% * 0.0227% (0.17 1.0 0.02 0.02) = 0.000% HN ALA 70 - HD1 TRP 51 22.13 +/- 2.92 0.000% * 0.1282% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.17, residual support = 62.9: O HB2 TRP 51 - HD1 TRP 51 3.59 +/- 0.39 92.114% * 99.9389% (0.67 10.0 3.17 62.95) = 99.995% kept HA1 GLY 58 - HD1 TRP 51 7.81 +/- 2.43 7.886% * 0.0611% (0.41 1.0 0.02 2.42) = 0.005% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.679, support = 1.26, residual support = 2.79: HB3 ARG+ 53 - HD1 TRP 51 4.67 +/- 2.28 85.069% * 83.8688% (0.68 1.26 2.80) = 99.612% kept HB3 LYS+ 63 - HD1 TRP 51 11.59 +/- 4.16 9.412% * 1.8968% (0.97 0.02 0.02) = 0.249% HG2 PRO 31 - HD1 TRP 51 16.53 +/- 4.03 4.306% * 1.9308% (0.99 0.02 0.02) = 0.116% HB3 LYS+ 44 - HD1 TRP 51 12.78 +/- 2.88 1.082% * 1.3292% (0.68 0.02 0.02) = 0.020% HB3 LYS+ 108 - HD1 TRP 51 26.97 +/- 8.48 0.036% * 1.6163% (0.83 0.02 0.02) = 0.001% HB3 LYS+ 113 - HD1 TRP 51 23.64 +/- 7.86 0.029% * 1.6785% (0.86 0.02 0.02) = 0.001% HB3 GLU- 18 - HD1 TRP 51 22.23 +/- 3.10 0.012% * 1.3292% (0.68 0.02 0.02) = 0.000% HB2 GLU- 109 - HD1 TRP 51 27.13 +/- 8.26 0.032% * 0.4825% (0.25 0.02 0.02) = 0.000% HB3 PRO 116 - HD1 TRP 51 26.75 +/- 5.67 0.004% * 1.9180% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD1 TRP 51 28.92 +/- 5.92 0.002% * 1.6785% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD1 TRP 51 29.31 +/- 5.83 0.002% * 1.5495% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 72 - HD1 TRP 51 25.03 +/- 3.09 0.009% * 0.3389% (0.17 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD1 TRP 51 26.31 +/- 5.03 0.004% * 0.3829% (0.20 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 6 structures by 0.81 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.76, residual support = 62.9: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 99.937% * 99.5757% (0.99 10.0 1.76 62.95) = 100.000% kept HN VAL 47 - HH2 TRP 51 10.28 +/- 2.34 0.050% * 0.0646% (0.56 1.0 0.02 4.84) = 0.000% QE PHE 34 - HH2 TRP 51 14.83 +/- 2.53 0.005% * 0.1130% (0.99 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HH2 TRP 51 16.23 +/- 2.79 0.003% * 0.1130% (0.99 1.0 0.02 0.02) = 0.000% QD PHE 34 - HH2 TRP 51 16.07 +/- 2.68 0.003% * 0.0738% (0.64 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HH2 TRP 51 21.88 +/- 5.08 0.002% * 0.0600% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.0, residual support = 62.9: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.998% * 99.9200% (0.99 10.0 2.00 62.95) = 100.000% kept QE TYR 83 - HH2 TRP 51 18.24 +/- 3.64 0.002% * 0.0800% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 4.97, residual support = 33.3: T QD1 LEU 23 - HH2 TRP 51 3.07 +/- 1.02 99.877% * 99.6997% (0.88 10.00 4.97 33.26) = 100.000% kept T QD1 ILE 101 - HH2 TRP 51 13.23 +/- 3.21 0.123% * 0.3003% (0.26 10.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.03 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) kept Peak 355 (7.47, 7.21, 124.95 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 3.63, residual support = 62.9: O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 46.472% * 60.4340% (0.09 10.0 2.69 62.95) = 57.009% kept HE3 TRP 51 - HN TRP 51 4.19 +/- 1.00 53.528% * 39.5660% (0.25 1.0 4.87 62.95) = 42.991% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.187, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 17.44 +/- 4.09 15.228% * 86.2158% (0.31 0.02 0.02) = 52.909% kept HN GLU- 64 - HN VAL 47 10.07 +/- 2.17 84.772% * 13.7842% (0.05 0.02 0.02) = 47.091% kept Distance limit 3.81 A violated in 20 structures by 5.73 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.0198, support = 0.02, residual support = 0.02: HN GLU- 64 - HN VAL 47 10.07 +/- 2.17 84.772% * 17.6535% (0.01 0.02 0.02) = 54.410% kept HE22 GLN 102 - HN VAL 47 17.44 +/- 4.09 15.228% * 82.3465% (0.03 0.02 0.02) = 45.590% kept Distance limit 4.36 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.6, residual support = 62.9: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.998% * 99.7968% (0.36 10.0 2.60 62.95) = 100.000% kept QE TYR 83 - HE3 TRP 51 18.35 +/- 3.32 0.002% * 0.2032% (0.74 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 16 chemical-shift based assignments, quality = 0.8, support = 1.97, residual support = 4.83: QG1 VAL 47 - HE3 TRP 51 5.76 +/- 2.53 45.685% * 48.9770% (0.82 1.98 4.84) = 53.643% kept QG2 VAL 47 - HE3 TRP 51 5.91 +/- 2.52 41.781% * 46.2103% (0.78 1.95 4.84) = 46.287% kept QG1 VAL 122 - HE3 TRP 51 20.89 +/- 6.72 1.024% * 0.5460% (0.90 0.02 0.02) = 0.013% QG2 VAL 99 - HE3 TRP 51 12.22 +/- 3.25 3.905% * 0.0913% (0.15 0.02 0.02) = 0.009% QG2 ILE 100 - HE3 TRP 51 12.19 +/- 3.22 2.795% * 0.1171% (0.19 0.02 0.02) = 0.008% QG2 VAL 105 - HE3 TRP 51 17.77 +/- 5.07 0.637% * 0.5131% (0.85 0.02 0.02) = 0.008% QD1 LEU 67 - HE3 TRP 51 12.86 +/- 2.98 0.607% * 0.4520% (0.75 0.02 0.02) = 0.007% QG2 VAL 87 - HE3 TRP 51 19.36 +/- 3.62 0.522% * 0.4295% (0.71 0.02 0.02) = 0.005% QG2 VAL 122 - HE3 TRP 51 21.61 +/- 6.53 0.813% * 0.2652% (0.44 0.02 0.02) = 0.005% HG13 ILE 68 - HE3 TRP 51 14.53 +/- 2.24 0.410% * 0.4063% (0.67 0.02 0.02) = 0.004% QG2 VAL 125 - HE3 TRP 51 20.85 +/- 6.30 0.305% * 0.4520% (0.75 0.02 0.02) = 0.003% QG1 VAL 40 - HE3 TRP 51 14.93 +/- 1.93 0.210% * 0.4295% (0.71 0.02 0.02) = 0.002% QG2 VAL 73 - HE3 TRP 51 16.67 +/- 3.09 0.781% * 0.1036% (0.17 0.02 0.02) = 0.002% QG1 VAL 80 - HE3 TRP 51 19.66 +/- 4.36 0.133% * 0.5863% (0.97 0.02 0.02) = 0.002% HG LEU 74 - HE3 TRP 51 16.78 +/- 3.02 0.167% * 0.3172% (0.52 0.02 0.02) = 0.001% QD1 LEU 90 - HE3 TRP 51 18.72 +/- 3.22 0.223% * 0.1036% (0.17 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 7 structures by 1.12 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.24, residual support = 19.8: HB2 ASP- 82 - QE TYR 83 5.09 +/- 2.24 46.218% * 63.4493% (0.86 2.43 24.71) = 79.523% kept HB3 GLU- 75 - QE TYR 83 5.68 +/- 2.48 32.740% * 18.6539% (0.41 1.50 0.19) = 16.561% kept HB3 LYS+ 78 - QE TYR 83 7.24 +/- 2.82 8.780% * 16.0165% (0.33 1.61 2.58) = 3.813% kept HG2 GLN 102 - QE TYR 83 9.86 +/- 3.29 3.943% * 0.5376% (0.89 0.02 0.02) = 0.057% HG2 PRO 104 - QE TYR 83 10.97 +/- 2.87 1.459% * 0.5376% (0.89 0.02 0.02) = 0.021% HG3 GLN 102 - QE TYR 83 9.76 +/- 3.20 5.074% * 0.0899% (0.15 0.02 0.02) = 0.012% HB3 PRO 104 - QE TYR 83 11.87 +/- 2.97 0.618% * 0.4229% (0.70 0.02 0.02) = 0.007% HG2 MET 126 - QE TYR 83 17.16 +/- 7.19 1.155% * 0.1297% (0.21 0.02 0.02) = 0.004% HA1 GLY 58 - QE TYR 83 19.19 +/- 4.06 0.013% * 0.1628% (0.27 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 2 structures by 0.29 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.86, residual support = 71.3: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 99.654% * 99.9620% (0.87 10.0 10.00 2.86 71.25) = 100.000% kept QE PHE 21 - QE TYR 83 10.08 +/- 2.90 0.346% * 0.0380% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 0.862, residual support = 2.58: T HB2 LYS+ 78 - QE TYR 83 6.22 +/- 2.85 86.300% * 99.5767% (0.85 10.00 0.86 2.58) = 99.961% kept HB3 ASP- 28 - QE TYR 83 13.64 +/- 3.84 12.990% * 0.2501% (0.92 1.00 0.02 0.02) = 0.038% HA1 GLY 58 - QE TYR 83 19.19 +/- 4.06 0.710% * 0.1732% (0.63 1.00 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 11 structures by 2.30 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 14 chemical-shift based assignments, quality = 0.557, support = 2.42, residual support = 14.6: HG LEU 74 - QE TYR 83 5.89 +/- 1.16 15.934% * 60.3114% (0.52 3.98 29.28) = 43.205% kept QG1 VAL 80 - QE TYR 83 4.98 +/- 1.50 39.867% * 17.0525% (0.78 0.75 5.35) = 30.563% kept QG2 VAL 73 - QE TYR 83 5.68 +/- 1.96 31.258% * 18.5340% (0.35 1.81 1.13) = 26.045% kept QG2 VAL 105 - QE TYR 83 11.26 +/- 2.70 2.258% * 0.5432% (0.94 0.02 0.02) = 0.055% QG2 VAL 99 - QE TYR 83 9.76 +/- 3.03 5.269% * 0.1857% (0.32 0.02 0.02) = 0.044% QG2 VAL 87 - QE TYR 83 11.39 +/- 2.09 0.785% * 0.5150% (0.89 0.02 0.02) = 0.018% QG1 VAL 122 - QE TYR 83 14.95 +/- 3.66 1.027% * 0.3740% (0.64 0.02 0.02) = 0.017% QD1 LEU 67 - QE TYR 83 11.50 +/- 3.41 0.551% * 0.5254% (0.91 0.02 0.02) = 0.013% QG2 VAL 125 - QE TYR 83 16.24 +/- 5.23 0.995% * 0.2650% (0.46 0.02 0.02) = 0.012% QG1 VAL 40 - QE TYR 83 13.26 +/- 3.44 1.054% * 0.2441% (0.42 0.02 0.02) = 0.012% HG13 ILE 68 - QE TYR 83 12.24 +/- 3.37 0.325% * 0.5026% (0.87 0.02 0.02) = 0.007% QG2 VAL 47 - QE TYR 83 13.94 +/- 4.08 0.377% * 0.2864% (0.49 0.02 0.02) = 0.005% QG1 VAL 47 - QE TYR 83 13.74 +/- 3.75 0.149% * 0.5396% (0.93 0.02 0.02) = 0.004% QG2 VAL 122 - QE TYR 83 15.78 +/- 3.17 0.151% * 0.1212% (0.21 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.21 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 1.76, residual support = 62.9: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 98.503% * 99.8685% (0.96 10.0 1.76 62.95) = 99.999% kept HN TRP 51 - HZ2 TRP 51 7.22 +/- 1.19 0.327% * 0.1019% (0.87 1.0 0.02 62.95) = 0.000% HN TRP 51 - HN ILE 48 6.00 +/- 1.08 1.005% * 0.0140% (0.12 1.0 0.02 3.28) = 0.000% HH2 TRP 51 - HN ILE 48 9.14 +/- 2.50 0.165% * 0.0156% (0.13 1.0 0.02 3.28) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 2.81, residual support = 51.4: * HA PHE 34 - QD PHE 34 2.89 +/- 0.58 99.123% * 99.7636% (0.52 2.81 51.42) = 99.998% kept HA ILE 68 - QD PHE 34 8.49 +/- 2.02 0.877% * 0.2364% (0.17 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.02, residual support = 26.6: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 99.816% * 99.8957% (0.97 10.0 1.02 26.62) = 100.000% kept QD TYR 83 - HZ PHE 21 11.79 +/- 2.99 0.184% * 0.1043% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.86, residual support = 71.3: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.998% * 99.8807% (0.81 10.0 2.86 71.25) = 100.000% kept HZ3 TRP 51 - QD TYR 83 17.62 +/- 3.83 0.002% * 0.1193% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 6 chemical-shift based assignments, quality = 0.374, support = 0.0199, residual support = 0.0199: HB3 ASN 76 - QD TYR 83 6.44 +/- 2.39 78.879% * 18.2215% (0.37 0.02 0.02) = 78.741% kept HE3 LYS+ 113 - QD TYR 83 12.31 +/- 3.56 12.236% * 19.2197% (0.39 0.02 0.02) = 12.884% kept HB2 PHE 21 - QD TYR 83 13.23 +/- 3.18 6.583% * 17.2752% (0.35 0.02 0.02) = 6.230% kept HE2 LYS+ 117 - QD TYR 83 16.64 +/- 3.15 1.700% * 19.0920% (0.39 0.02 0.02) = 1.778% kept HA1 GLY 58 - QD TYR 83 19.32 +/- 4.20 0.497% * 10.1022% (0.21 0.02 0.02) = 0.275% HE3 LYS+ 55 - QD TYR 83 22.85 +/- 4.13 0.105% * 16.0894% (0.33 0.02 0.02) = 0.092% Distance limit 4.51 A violated in 12 structures by 1.61 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 10 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.02: T HA ILE 48 - QD PHE 34 13.64 +/- 1.73 5.973% * 44.1060% (0.46 10.00 0.02 0.02) = 30.073% kept HA LYS+ 44 - QD PHE 34 9.84 +/- 2.29 41.840% * 5.8445% (0.61 1.00 0.02 0.02) = 27.916% kept HA ASN 89 - QD PHE 34 11.55 +/- 2.11 15.156% * 8.6076% (0.89 1.00 0.02 0.02) = 14.893% kept HB3 SER 88 - QD PHE 34 13.65 +/- 2.92 7.299% * 9.3362% (0.97 1.00 0.02 0.02) = 7.779% kept HB2 SER 85 - QD PHE 34 12.92 +/- 2.59 7.995% * 6.1616% (0.64 1.00 0.02 0.02) = 5.623% kept HA VAL 87 - QD PHE 34 15.93 +/- 3.34 5.470% * 8.7925% (0.91 1.00 0.02 0.02) = 5.490% kept HD3 PRO 86 - QD PHE 34 13.68 +/- 2.36 4.801% * 8.2621% (0.86 1.00 0.02 0.02) = 4.528% kept HD2 PRO 116 - QD PHE 34 17.49 +/- 3.64 4.754% * 2.9398% (0.30 1.00 0.02 0.02) = 1.595% kept HD2 PRO 86 - QD PHE 34 13.86 +/- 2.55 4.655% * 2.3750% (0.25 1.00 0.02 0.02) = 1.262% kept HA VAL 125 - QD PHE 34 19.81 +/- 5.50 2.058% * 3.5748% (0.37 1.00 0.02 0.02) = 0.840% kept Distance limit 4.93 A violated in 17 structures by 3.13 A, eliminated. Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 4.04, residual support = 51.4: * HN PHE 34 - QD PHE 34 2.99 +/- 0.40 99.904% * 98.2521% (0.64 4.04 51.42) = 99.999% kept HN ILE 101 - QD PHE 34 13.30 +/- 3.15 0.087% * 0.5744% (0.75 0.02 0.02) = 0.001% HN VAL 62 - QD PHE 34 16.66 +/- 2.50 0.006% * 0.6278% (0.82 0.02 0.02) = 0.000% HN GLU- 56 - QD PHE 34 18.89 +/- 2.81 0.003% * 0.5458% (0.72 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 5 chemical-shift based assignments, quality = 0.968, support = 3.0, residual support = 13.0: HD2 PRO 52 - HD1 TRP 51 4.52 +/- 0.93 86.852% * 72.0987% (0.97 3.06 13.26) = 97.005% kept HA ILE 48 - HD1 TRP 51 7.66 +/- 1.93 7.139% * 26.7773% (0.98 1.13 3.28) = 2.961% kept HA SER 27 - HD1 TRP 51 11.02 +/- 3.26 5.984% * 0.3631% (0.75 0.02 0.02) = 0.034% HA ASN 89 - HD1 TRP 51 22.59 +/- 4.02 0.021% * 0.3349% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 51 27.91 +/- 4.68 0.003% * 0.4261% (0.88 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.16 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.6, residual support = 62.9: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 99.894% * 99.8524% (0.98 10.0 1.60 62.95) = 100.000% kept HE1 TRP 51 - HN ILE 48 9.86 +/- 1.51 0.095% * 0.0174% (0.14 1.0 0.02 3.28) = 0.000% HN ALA 70 - HN ILE 48 14.74 +/- 2.14 0.010% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% HN ALA 70 - HZ2 TRP 51 21.74 +/- 3.37 0.001% * 0.1142% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 18 chemical-shift based assignments, quality = 0.485, support = 1.42, residual support = 6.61: HB3 LYS+ 55 - HZ2 TRP 51 4.78 +/- 1.89 87.477% * 85.9000% (0.49 1.43 6.62) = 99.866% kept HG3 PRO 31 - HZ2 TRP 51 15.25 +/- 4.33 5.340% * 1.3027% (0.53 0.02 0.02) = 0.092% HG2 PRO 112 - HZ2 TRP 51 21.71 +/- 8.18 4.859% * 0.3821% (0.15 0.02 0.02) = 0.025% HG3 PRO 116 - HZ2 TRP 51 23.75 +/- 6.58 0.239% * 2.0682% (0.83 0.02 0.02) = 0.007% HB3 LYS+ 55 - HN ILE 48 11.37 +/- 2.24 1.056% * 0.1685% (0.07 0.02 0.02) = 0.002% HB3 GLU- 109 - HZ2 TRP 51 24.25 +/- 8.72 0.075% * 2.3423% (0.94 0.02 0.02) = 0.002% HB2 LYS+ 108 - HZ2 TRP 51 25.02 +/- 9.00 0.153% * 0.9293% (0.37 0.02 0.02) = 0.002% HG3 PRO 31 - HN ILE 48 11.88 +/- 1.89 0.482% * 0.1822% (0.07 0.02 0.02) = 0.001% HG3 PRO 104 - HZ2 TRP 51 20.75 +/- 4.51 0.038% * 2.1479% (0.87 0.02 0.02) = 0.001% HB VAL 122 - HZ2 TRP 51 25.69 +/- 8.76 0.013% * 2.2857% (0.92 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 48 18.90 +/- 3.43 0.120% * 0.1069% (0.04 0.02 0.02) = 0.000% HB2 GLU- 75 - HZ2 TRP 51 22.85 +/- 4.01 0.013% * 0.7642% (0.31 0.02 0.02) = 0.000% HG3 PRO 104 - HN ILE 48 19.41 +/- 3.37 0.024% * 0.3003% (0.12 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 48 22.01 +/- 4.80 0.076% * 0.0534% (0.02 0.02 0.02) = 0.000% HB3 GLU- 109 - HN ILE 48 25.32 +/- 4.51 0.009% * 0.3275% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 48 23.43 +/- 3.60 0.009% * 0.2892% (0.12 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 48 26.65 +/- 5.73 0.006% * 0.3196% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ILE 48 26.53 +/- 4.88 0.009% * 0.1299% (0.05 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 2 structures by 0.41 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.8, support = 3.23, residual support = 33.3: QD1 LEU 23 - HZ2 TRP 51 4.41 +/- 0.55 79.512% * 99.5537% (0.80 3.23 33.26) = 99.978% kept QD1 LEU 23 - HN ILE 48 7.19 +/- 2.51 19.105% * 0.0861% (0.11 0.02 0.02) = 0.021% QD1 ILE 101 - HZ2 TRP 51 14.29 +/- 3.48 0.193% * 0.3161% (0.41 0.02 0.02) = 0.001% QD1 ILE 101 - HN ILE 48 13.39 +/- 3.33 1.190% * 0.0442% (0.06 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 11 chemical-shift based assignments, quality = 0.924, support = 3.06, residual support = 62.9: * HA TRP 51 - HD1 TRP 51 3.84 +/- 0.49 89.833% * 95.9799% (0.92 3.06 62.95) = 99.967% kept HA LYS+ 60 - HD1 TRP 51 11.44 +/- 3.10 2.849% * 0.4290% (0.63 0.02 0.02) = 0.014% HA2 GLY 26 - HD1 TRP 51 8.93 +/- 3.09 5.961% * 0.1654% (0.24 0.02 0.02) = 0.011% HA ASN 57 - HD1 TRP 51 8.97 +/- 1.48 1.094% * 0.5068% (0.75 0.02 0.02) = 0.006% HA THR 24 - HD1 TRP 51 11.00 +/- 1.83 0.238% * 0.1844% (0.27 0.02 0.02) = 0.001% HA SER 88 - HD1 TRP 51 24.43 +/- 4.66 0.005% * 0.6400% (0.94 0.02 0.02) = 0.000% HA ASN 89 - HD1 TRP 51 22.59 +/- 4.02 0.006% * 0.4989% (0.74 0.02 0.02) = 0.000% HA VAL 73 - HD1 TRP 51 22.60 +/- 2.24 0.003% * 0.6489% (0.96 0.02 0.02) = 0.000% HA THR 38 - HD1 TRP 51 21.59 +/- 2.23 0.004% * 0.3489% (0.51 0.02 0.02) = 0.000% HA ALA 37 - HD1 TRP 51 24.16 +/- 3.03 0.002% * 0.4816% (0.71 0.02 0.02) = 0.000% HA LYS+ 117 - HD1 TRP 51 28.98 +/- 6.26 0.005% * 0.1161% (0.17 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 3.48, residual support = 62.9: O T HB2 TRP 51 - HE3 TRP 51 2.90 +/- 0.60 98.550% * 99.9315% (0.59 10.0 10.00 3.48 62.95) = 99.999% kept HA1 GLY 58 - HE3 TRP 51 8.08 +/- 2.18 1.450% * 0.0685% (0.41 1.0 1.00 0.02 2.42) = 0.001% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 3.6, residual support = 7.51: HA ILE 48 - HE3 TRP 51 5.60 +/- 2.82 54.693% * 46.3554% (0.98 3.38 3.28) = 57.530% kept HD2 PRO 52 - HE3 TRP 51 5.71 +/- 1.01 35.278% * 52.9954% (0.97 3.90 13.26) = 42.422% kept HA SER 27 - HE3 TRP 51 7.70 +/- 2.46 9.923% * 0.2097% (0.75 0.02 0.02) = 0.047% HA ASN 89 - HE3 TRP 51 19.23 +/- 3.62 0.098% * 0.1934% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HE3 TRP 51 24.79 +/- 4.87 0.008% * 0.2461% (0.88 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 2 structures by 0.17 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 11 chemical-shift based assignments, quality = 0.516, support = 3.55, residual support = 62.4: HA TRP 51 - HE3 TRP 51 4.37 +/- 0.59 85.429% * 87.8843% (0.51 3.58 62.95) = 99.050% kept HA THR 24 - HE3 TRP 51 8.22 +/- 2.04 8.796% * 8.0342% (0.71 0.24 0.02) = 0.932% kept HA LYS+ 60 - HE3 TRP 51 11.08 +/- 3.18 4.489% * 0.2077% (0.22 0.02 0.02) = 0.012% HA ASN 57 - HE3 TRP 51 10.43 +/- 2.04 0.978% * 0.2880% (0.30 0.02 0.02) = 0.004% HA LYS+ 66 - HE3 TRP 51 13.36 +/- 2.49 0.201% * 0.4183% (0.44 0.02 0.02) = 0.001% HA ASN 89 - HE3 TRP 51 19.23 +/- 3.62 0.032% * 0.6873% (0.72 0.02 0.02) = 0.000% HA SER 88 - HE3 TRP 51 21.09 +/- 4.08 0.019% * 0.8093% (0.85 0.02 0.02) = 0.000% HA VAL 73 - HE3 TRP 51 19.60 +/- 2.52 0.017% * 0.8840% (0.93 0.02 0.02) = 0.000% HA ALA 37 - HE3 TRP 51 21.98 +/- 3.05 0.016% * 0.2594% (0.27 0.02 0.02) = 0.000% HA THR 38 - HE3 TRP 51 19.50 +/- 2.41 0.018% * 0.1440% (0.15 0.02 0.02) = 0.000% HA CYS 121 - HE3 TRP 51 26.21 +/- 6.89 0.006% * 0.3836% (0.40 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 0.02, residual support = 0.02: HN SER 88 - QE TYR 83 11.26 +/- 2.18 61.166% * 20.0883% (0.55 0.02 0.02) = 62.908% kept HN VAL 122 - QE TYR 83 17.79 +/- 3.75 7.108% * 34.7795% (0.95 0.02 0.02) = 12.657% kept HN LYS+ 110 - QE TYR 83 15.53 +/- 3.15 14.499% * 15.9077% (0.43 0.02 0.02) = 11.809% kept HN GLY 26 - QE TYR 83 18.08 +/- 3.14 10.587% * 13.3168% (0.36 0.02 0.02) = 7.218% kept HN CYS 121 - QE TYR 83 17.42 +/- 3.44 6.639% * 15.9077% (0.43 0.02 0.02) = 5.407% kept Distance limit 4.95 A violated in 20 structures by 5.04 A, eliminated. Peak unassigned. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 10 chemical-shift based assignments, quality = 0.433, support = 1.79, residual support = 22.3: HA LEU 74 - QE TYR 83 5.07 +/- 2.00 60.151% * 45.9379% (0.31 2.20 29.28) = 76.007% kept HB3 SER 77 - QE TYR 83 6.60 +/- 2.03 23.387% * 30.9064% (0.81 0.57 0.13) = 19.882% kept HA ASN 89 - QE TYR 83 9.73 +/- 2.32 7.912% * 18.0843% (0.89 0.30 0.02) = 3.936% kept HA ALA 93 - QE TYR 83 10.31 +/- 3.14 5.102% * 0.8907% (0.67 0.02 0.02) = 0.125% HB THR 96 - QE TYR 83 12.17 +/- 3.42 2.406% * 0.3411% (0.25 0.02 0.02) = 0.023% HA1 GLY 114 - QE TYR 83 13.38 +/- 2.51 0.448% * 1.2158% (0.91 0.02 0.02) = 0.015% HA LYS+ 44 - QE TYR 83 15.58 +/- 3.69 0.251% * 1.1768% (0.88 0.02 0.02) = 0.008% HB3 CYS 121 - QE TYR 83 17.26 +/- 3.95 0.128% * 0.5499% (0.41 0.02 0.02) = 0.002% HA VAL 122 - QE TYR 83 18.64 +/- 3.82 0.077% * 0.6945% (0.52 0.02 0.02) = 0.001% HA ILE 48 - QE TYR 83 17.66 +/- 3.31 0.139% * 0.2026% (0.15 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 2 structures by 0.26 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 2.19, residual support = 70.3: HA TYR 83 - QE TYR 83 5.05 +/- 0.53 89.020% * 81.9814% (0.28 2.21 71.25) = 98.717% kept HA ASN 89 - QE TYR 83 9.73 +/- 2.32 7.229% * 12.7151% (0.32 0.30 0.02) = 1.243% kept HA2 GLY 30 - QE TYR 83 11.62 +/- 2.41 1.550% * 1.0771% (0.41 0.02 0.02) = 0.023% HA PRO 31 - QE TYR 83 11.85 +/- 2.92 2.029% * 0.4754% (0.18 0.02 0.02) = 0.013% HA THR 61 - QE TYR 83 19.34 +/- 4.71 0.085% * 2.0066% (0.77 0.02 0.02) = 0.002% HA ASN 119 - QE TYR 83 18.53 +/- 3.25 0.088% * 1.7445% (0.67 0.02 0.02) = 0.002% Distance limit 5.23 A violated in 0 structures by 0.10 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 4.4, residual support = 29.3: QD2 LEU 74 - QE TYR 83 4.63 +/- 1.08 88.348% * 99.0581% (0.72 4.41 29.28) = 99.937% kept QG2 ILE 68 - QE TYR 83 9.87 +/- 2.65 7.598% * 0.4709% (0.75 0.02 0.02) = 0.041% QD2 LEU 43 - QE TYR 83 11.24 +/- 2.95 4.053% * 0.4709% (0.75 0.02 0.02) = 0.022% Distance limit 5.28 A violated in 2 structures by 0.18 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 4.45, residual support = 29.3: T QD1 LEU 74 - QE TYR 83 4.32 +/- 0.87 100.000% *100.0000% (0.68 10.00 4.45 29.28) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.03 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 5 chemical-shift based assignments, quality = 0.662, support = 3.74, residual support = 71.3: O T HB2 TYR 83 - QD TYR 83 2.52 +/- 0.20 99.865% * 99.6072% (0.66 10.0 10.00 3.74 71.25) = 100.000% kept HB3 PRO 86 - QD TYR 83 10.14 +/- 1.46 0.056% * 0.1437% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - QD TYR 83 10.37 +/- 1.47 0.076% * 0.0596% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QD TYR 83 19.63 +/- 4.68 0.002% * 0.1108% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD TYR 83 19.32 +/- 4.20 0.001% * 0.0787% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 5 chemical-shift based assignments, quality = 0.328, support = 3.43, residual support = 15.4: HG3 ARG+ 84 - QD TYR 83 5.39 +/- 0.74 84.102% * 95.2780% (0.33 3.44 15.40) = 99.748% kept HB VAL 99 - QD TYR 83 11.41 +/- 3.77 9.189% * 1.5682% (0.93 0.02 0.02) = 0.179% HB3 MET 126 - QD TYR 83 16.67 +/- 6.79 3.792% * 1.3011% (0.77 0.02 0.02) = 0.061% HB3 MET 97 - QD TYR 83 11.21 +/- 2.65 2.865% * 0.2846% (0.17 0.02 0.02) = 0.010% HD3 LYS+ 55 - QD TYR 83 22.07 +/- 3.86 0.052% * 1.5682% (0.93 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 3 structures by 0.62 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 13 chemical-shift based assignments, quality = 0.594, support = 2.46, residual support = 12.5: QG1 VAL 80 - QD TYR 83 4.54 +/- 0.97 47.460% * 27.5666% (0.66 1.80 5.35) = 47.588% kept HG LEU 74 - QD TYR 83 5.74 +/- 1.41 19.180% * 47.4888% (0.55 3.75 29.28) = 33.131% kept QG2 VAL 73 - QD TYR 83 5.97 +/- 1.91 24.171% * 21.8247% (0.51 1.86 1.13) = 19.188% kept QG2 VAL 99 - QD TYR 83 9.75 +/- 3.30 5.147% * 0.2170% (0.47 0.02 0.02) = 0.041% QG2 VAL 105 - QD TYR 83 10.67 +/- 2.48 1.469% * 0.4370% (0.95 0.02 0.02) = 0.023% QD1 LEU 67 - QD TYR 83 12.12 +/- 3.33 0.677% * 0.4458% (0.96 0.02 0.02) = 0.011% QG2 VAL 87 - QD TYR 83 10.64 +/- 1.26 0.393% * 0.4448% (0.96 0.02 0.02) = 0.006% QG1 VAL 40 - QD TYR 83 13.69 +/- 3.32 0.630% * 0.1376% (0.30 0.02 0.02) = 0.003% HG13 ILE 68 - QD TYR 83 12.63 +/- 3.26 0.186% * 0.4419% (0.96 0.02 0.02) = 0.003% QG1 VAL 122 - QD TYR 83 14.38 +/- 3.19 0.281% * 0.2345% (0.51 0.02 0.02) = 0.002% QG1 VAL 47 - QD TYR 83 13.96 +/- 3.68 0.109% * 0.4419% (0.96 0.02 0.02) = 0.002% QG2 VAL 125 - QD TYR 83 15.74 +/- 4.85 0.190% * 0.1521% (0.33 0.02 0.02) = 0.001% QG2 VAL 47 - QD TYR 83 14.19 +/- 3.82 0.108% * 0.1673% (0.36 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 3 chemical-shift based assignments, quality = 0.736, support = 3.61, residual support = 29.3: QD2 LEU 74 - QD TYR 83 4.40 +/- 1.41 87.381% * 98.8534% (0.74 3.61 29.28) = 99.916% kept QG2 ILE 68 - QD TYR 83 10.23 +/- 2.66 8.803% * 0.5733% (0.77 0.02 0.02) = 0.058% QD2 LEU 43 - QD TYR 83 11.77 +/- 2.63 3.817% * 0.5733% (0.77 0.02 0.02) = 0.025% Distance limit 5.23 A violated in 2 structures by 0.27 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 4.06, residual support = 29.3: T QD1 LEU 74 - QD TYR 83 4.16 +/- 1.18 100.000% *100.0000% (0.70 10.00 4.06 29.28) = 100.000% kept Distance limit 5.12 A violated in 0 structures by 0.07 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.76, residual support = 62.9: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 89.190% * 99.8940% (0.98 10.0 1.76 62.95) = 99.998% kept HZ3 TRP 51 - HN ILE 48 7.67 +/- 2.46 10.681% * 0.0156% (0.13 1.0 0.02 3.28) = 0.002% QE TYR 83 - HZ2 TRP 51 19.56 +/- 3.49 0.025% * 0.0794% (0.69 1.0 0.02 0.02) = 0.000% QE TYR 83 - HN ILE 48 16.79 +/- 3.21 0.104% * 0.0109% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.941, support = 1.49, residual support = 32.9: HG LEU 23 - HH2 TRP 51 4.56 +/- 0.78 91.616% * 79.4469% (0.95 1.50 33.26) = 98.963% kept HB3 ARG+ 22 - HH2 TRP 51 9.67 +/- 1.99 5.028% * 14.6260% (0.32 0.81 0.02) = 1.000% kept HB ILE 100 - HH2 TRP 51 14.23 +/- 4.04 1.611% * 1.0612% (0.95 0.02 0.02) = 0.023% HG12 ILE 101 - HH2 TRP 51 16.14 +/- 4.34 0.415% * 1.0612% (0.95 0.02 0.02) = 0.006% HG3 LYS+ 110 - HH2 TRP 51 20.39 +/- 6.80 0.375% * 0.4768% (0.43 0.02 0.02) = 0.002% HD3 LYS+ 32 - HH2 TRP 51 15.06 +/- 4.55 0.511% * 0.2368% (0.21 0.02 0.02) = 0.002% HB2 LEU 67 - HH2 TRP 51 15.39 +/- 2.71 0.107% * 1.0612% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 110 - HH2 TRP 51 20.42 +/- 6.70 0.164% * 0.5177% (0.46 0.02 0.02) = 0.001% HG3 LYS+ 78 - HH2 TRP 51 24.63 +/- 5.31 0.050% * 0.8883% (0.79 0.02 0.02) = 0.001% HB3 MET 97 - HH2 TRP 51 16.51 +/- 3.13 0.097% * 0.2957% (0.26 0.02 0.02) = 0.000% HB3 LEU 17 - HH2 TRP 51 19.44 +/- 2.88 0.027% * 0.3283% (0.29 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 1 structures by 0.11 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 0.02: QG1 VAL 99 - HH2 TRP 51 12.42 +/- 3.19 37.032% * 28.4593% (0.88 0.02 0.02) = 41.228% kept HG2 LYS+ 20 - HH2 TRP 51 12.56 +/- 2.51 29.747% * 30.7612% (0.95 0.02 0.02) = 35.796% kept HG13 ILE 100 - HH2 TRP 51 13.54 +/- 3.61 24.972% * 15.0064% (0.46 0.02 0.02) = 14.660% kept HG LEU 74 - HH2 TRP 51 16.64 +/- 3.61 8.249% * 25.7731% (0.79 0.02 0.02) = 8.317% kept Distance limit 5.01 A violated in 19 structures by 4.64 A, eliminated. Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 2.95, residual support = 24.1: QG2 ILE 19 - QE PHE 34 3.95 +/- 1.36 100.000% *100.0000% (0.74 2.95 24.12) = 100.000% kept Distance limit 5.05 A violated in 1 structures by 0.20 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.89, residual support = 7.15: T QD1 LEU 43 - QE PHE 34 5.27 +/- 2.10 100.000% *100.0000% (0.80 10.00 1.89 7.15) = 100.000% kept Distance limit 5.22 A violated in 6 structures by 0.83 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 2.5, residual support = 24.1: QG2 ILE 19 - QD PHE 34 5.06 +/- 1.41 100.000% *100.0000% (0.80 2.50 24.12) = 100.000% kept Distance limit 5.36 A violated in 3 structures by 0.40 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.87, residual support = 7.15: T QD1 LEU 43 - QD PHE 34 5.35 +/- 1.83 100.000% *100.0000% (0.41 10.00 1.87 7.15) = 100.000% kept Distance limit 5.02 A violated in 7 structures by 0.90 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.4, residual support = 51.2: T HB3 PHE 34 - QE PHE 34 4.48 +/- 0.05 78.837% * 97.6729% (0.90 10.00 2.41 51.42) = 99.638% kept HD3 PRO 35 - QE PHE 34 6.17 +/- 0.74 14.365% * 1.9252% (0.76 1.00 0.47 0.02) = 0.358% HB3 HIS+ 98 - QE PHE 34 10.93 +/- 3.87 4.788% * 0.0388% (0.36 1.00 0.02 0.02) = 0.002% HD3 ARG+ 84 - QE PHE 34 14.44 +/- 3.53 1.842% * 0.0709% (0.65 1.00 0.02 0.02) = 0.002% T HA1 GLY 58 - QE PHE 34 15.54 +/- 2.52 0.080% * 0.2254% (0.21 10.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - QE PHE 34 18.35 +/- 3.97 0.087% * 0.0668% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 2.42, residual support = 51.1: T HB2 PHE 34 - QE PHE 34 4.47 +/- 0.04 88.066% * 86.1521% (0.50 10.00 2.43 51.42) = 99.353% kept HE2 LYS+ 20 - QE PHE 34 9.29 +/- 2.60 4.076% * 11.9224% (0.93 1.00 1.49 0.11) = 0.636% kept HB3 ASP- 36 - QE PHE 34 8.52 +/- 2.11 7.496% * 0.0891% (0.52 1.00 0.02 0.02) = 0.009% T HA1 GLY 58 - QE PHE 34 15.54 +/- 2.52 0.084% * 1.6286% (0.95 10.00 0.02 0.02) = 0.002% HB3 ASP- 82 - QE PHE 34 14.16 +/- 3.25 0.244% * 0.0455% (0.26 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - QE PHE 34 16.64 +/- 2.35 0.034% * 0.1623% (0.94 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 8 chemical-shift based assignments, quality = 0.943, support = 2.26, residual support = 37.3: T HE3 LYS+ 32 - QE PHE 34 4.69 +/- 1.16 96.066% * 97.9718% (0.94 10.00 2.26 37.26) = 99.992% kept T HE3 LYS+ 111 - QE PHE 34 18.98 +/- 4.35 0.362% * 0.8865% (0.85 10.00 0.02 0.02) = 0.003% HB3 ASN 89 - QE PHE 34 10.43 +/- 1.90 2.997% * 0.0639% (0.62 1.00 0.02 0.02) = 0.002% T HA1 GLY 58 - QE PHE 34 15.54 +/- 2.52 0.195% * 0.8600% (0.83 10.00 0.02 0.02) = 0.002% HA2 GLY 58 - QE PHE 34 15.84 +/- 2.86 0.251% * 0.0986% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - QE PHE 34 18.53 +/- 3.45 0.080% * 0.0443% (0.43 1.00 0.02 0.02) = 0.000% HB2 ASN 119 - QE PHE 34 21.81 +/- 3.03 0.025% * 0.0443% (0.43 1.00 0.02 0.02) = 0.000% HB3 ASN 119 - QE PHE 34 22.30 +/- 3.25 0.022% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 6 chemical-shift based assignments, quality = 0.576, support = 0.523, residual support = 0.383: T QB ALA 103 - QE PHE 34 10.48 +/- 2.68 8.686% * 73.2913% (0.72 10.00 0.29 0.02) = 47.930% kept HG LEU 74 - QE PHE 34 8.33 +/- 2.78 31.169% * 15.6405% (0.53 1.00 0.84 0.99) = 36.705% kept HG3 LYS+ 20 - QE PHE 34 8.66 +/- 2.35 23.349% * 3.6725% (0.14 1.00 0.73 0.11) = 6.456% kept QG2 THR 46 - QE PHE 34 8.64 +/- 3.07 25.142% * 2.5271% (0.28 1.00 0.26 0.02) = 4.784% kept HB2 LEU 17 - QE PHE 34 10.19 +/- 2.60 11.485% * 4.7686% (0.30 1.00 0.44 0.02) = 4.124% kept HB2 LYS+ 55 - QE PHE 34 18.50 +/- 2.30 0.169% * 0.1000% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 8 structures by 1.17 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 570 (1.32, 7.04, 130.39 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 1.1, residual support = 6.68: HG LEU 74 - QE PHE 21 8.03 +/- 2.70 25.391% * 51.9704% (0.64 1.00 1.02 0.51) = 51.547% kept HG3 LYS+ 20 - QE PHE 21 6.06 +/- 1.53 38.145% * 21.8111% (0.17 1.00 1.59 19.72) = 32.501% kept QG2 THR 46 - QE PHE 21 6.73 +/- 2.14 33.217% * 11.3376% (0.33 1.00 0.43 0.02) = 14.712% kept T QB ALA 103 - QE PHE 21 10.41 +/- 2.70 2.228% * 14.0204% (0.88 10.00 0.02 0.02) = 1.220% kept HB2 LEU 17 - QE PHE 21 11.40 +/- 2.34 0.739% * 0.5867% (0.37 1.00 0.02 0.02) = 0.017% HB2 LYS+ 55 - QE PHE 21 14.31 +/- 2.67 0.281% * 0.2738% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 5.04 A violated in 0 structures by 0.12 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 1.79, residual support = 2.75: HB2 LEU 67 - QE PHE 21 7.40 +/- 2.38 26.265% * 56.5817% (0.85 2.11 2.60) = 67.325% kept HB3 ARG+ 22 - QE PHE 21 7.65 +/- 0.85 14.036% * 30.6647% (0.59 1.63 4.83) = 19.499% kept HB3 MET 97 - QE PHE 21 7.66 +/- 3.60 33.885% * 7.2174% (0.52 0.44 0.33) = 11.079% kept HG LEU 23 - QE PHE 21 8.55 +/- 2.03 10.724% * 3.6273% (0.90 0.13 1.12) = 1.762% kept HG12 ILE 101 - QE PHE 21 11.30 +/- 3.77 10.153% * 0.5373% (0.85 0.02 0.02) = 0.247% HB ILE 100 - QE PHE 21 9.71 +/- 2.61 2.675% * 0.5373% (0.85 0.02 0.02) = 0.065% HG3 LYS+ 78 - QE PHE 21 16.45 +/- 3.72 0.586% * 0.3507% (0.55 0.02 0.02) = 0.009% HG3 ARG+ 84 - QE PHE 21 15.00 +/- 3.29 1.064% * 0.1912% (0.30 0.02 0.02) = 0.009% HG3 LYS+ 110 - QE PHE 21 15.72 +/- 2.69 0.355% * 0.1379% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 110 - QE PHE 21 15.67 +/- 2.90 0.257% * 0.1544% (0.24 0.02 0.02) = 0.002% Distance limit 5.12 A violated in 2 structures by 0.36 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 0.499, residual support = 0.499: QG2 ILE 19 - QE PHE 21 4.52 +/- 1.80 100.000% *100.0000% (0.88 0.50 0.50) = 100.000% kept Distance limit 5.07 A violated in 4 structures by 0.53 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 9 with multiple assignment possibilities : 69 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 36 eliminated by violation filter : 5 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 54 with multiple assignment : 29 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 13.2: * O HA ALA 70 - HN ALA 70 2.66 +/- 0.27 99.937% * 99.5582% (0.84 10.0 2.00 13.19) = 100.000% kept HA LYS+ 44 - HN ALA 70 12.62 +/- 1.98 0.015% * 0.0875% (0.73 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 70 14.57 +/- 3.40 0.030% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 70 15.09 +/- 2.45 0.005% * 0.1189% (1.00 1.0 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 15.21 +/- 2.99 0.008% * 0.0297% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 18.84 +/- 1.89 0.001% * 0.0911% (0.76 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 17.60 +/- 3.18 0.002% * 0.0368% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ALA 70 20.14 +/- 3.03 0.001% * 0.0580% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 3 chemical-shift based assignments, quality = 0.194, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN ALA 70 13.33 +/- 3.36 34.358% * 44.6914% (0.24 0.02 0.02) = 45.825% kept HA ALA 33 - HN ALA 70 11.24 +/- 4.71 55.023% * 27.6543% (0.15 0.02 0.02) = 45.411% kept HA GLN 102 - HN ALA 70 16.86 +/- 2.82 10.619% * 27.6543% (0.15 0.02 0.02) = 8.764% kept Reference assignment not found: HA MET 97 - HN ALA 70 Distance limit 5.34 A violated in 17 structures by 3.34 A, eliminated. Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 0.02, residual support = 0.185: HA TYR 83 - HN ILE 100 12.23 +/- 3.94 27.821% * 21.0293% (0.76 0.02 0.02) = 39.694% kept HA ASN 89 - HN ILE 100 10.11 +/- 2.03 53.536% * 9.9691% (0.36 0.02 0.48) = 36.210% kept HA THR 61 - HN ILE 100 16.36 +/- 5.08 8.480% * 26.9722% (0.98 0.02 0.02) = 15.517% kept HA ASN 119 - HN ILE 100 19.77 +/- 3.61 2.552% * 27.5171% (1.00 0.02 0.02) = 4.765% kept HA ASP- 36 - HN ILE 100 20.58 +/- 4.54 5.055% * 7.6508% (0.28 0.02 0.02) = 2.624% kept HA LYS+ 120 - HN ILE 100 19.24 +/- 3.97 2.556% * 6.8614% (0.25 0.02 0.02) = 1.190% kept Reference assignment not found: HA ILE 100 - HN ILE 100 Distance limit 4.49 A violated in 19 structures by 3.75 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.493, support = 4.0, residual support = 15.0: * QG2 VAL 99 - HN ILE 100 3.68 +/- 0.77 74.875% * 45.9790% (0.48 4.03 15.08) = 88.780% kept HG LEU 74 - HN ILE 100 7.56 +/- 2.91 8.523% * 50.4018% (0.56 3.79 14.12) = 11.078% kept QG2 VAL 105 - HN ILE 100 10.86 +/- 3.24 3.275% * 0.4593% (0.98 0.02 0.02) = 0.039% QG2 VAL 73 - HN ILE 100 8.77 +/- 2.65 5.407% * 0.2465% (0.52 0.02 0.02) = 0.034% QG1 VAL 80 - HN ILE 100 12.14 +/- 3.42 4.018% * 0.3218% (0.68 0.02 0.02) = 0.033% QG2 VAL 87 - HN ILE 100 12.80 +/- 2.68 1.351% * 0.4675% (0.99 0.02 0.02) = 0.016% QD1 LEU 67 - HN ILE 100 12.47 +/- 2.88 0.422% * 0.4685% (1.00 0.02 0.02) = 0.005% HG13 ILE 68 - HN ILE 100 12.00 +/- 2.32 0.356% * 0.4644% (0.99 0.02 0.02) = 0.004% QG1 VAL 47 - HN ILE 100 11.64 +/- 2.91 0.314% * 0.4644% (0.99 0.02 0.02) = 0.004% QG2 VAL 47 - HN ILE 100 11.71 +/- 3.00 0.774% * 0.1758% (0.37 0.02 0.02) = 0.004% QG2 VAL 125 - HN ILE 100 14.83 +/- 5.34 0.297% * 0.1598% (0.34 0.02 0.02) = 0.001% QG1 VAL 122 - HN ILE 100 14.47 +/- 2.89 0.147% * 0.2465% (0.52 0.02 0.02) = 0.001% QG1 VAL 40 - HN ILE 100 14.75 +/- 3.64 0.240% * 0.1446% (0.31 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.8, residual support = 22.3: * O HB ILE 100 - HN ILE 100 3.12 +/- 0.60 93.296% * 99.3258% (0.68 10.0 4.80 22.29) = 99.992% kept HB3 ARG+ 22 - HN ILE 100 9.34 +/- 3.11 2.764% * 0.1158% (0.80 1.0 0.02 0.02) = 0.003% HG12 ILE 101 - HN ILE 100 6.32 +/- 1.21 2.332% * 0.0993% (0.68 1.0 0.02 13.32) = 0.002% HB3 MET 97 - HN ILE 100 7.58 +/- 1.01 1.158% * 0.1050% (0.72 1.0 0.02 0.54) = 0.001% HG LEU 23 - HN ILE 100 11.89 +/- 2.92 0.104% * 0.1105% (0.76 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 100 15.64 +/- 4.97 0.140% * 0.0543% (0.37 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HN ILE 100 14.40 +/- 3.46 0.032% * 0.0993% (0.68 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ILE 100 14.31 +/- 3.36 0.045% * 0.0704% (0.48 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 100 13.76 +/- 4.03 0.129% * 0.0196% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.87, residual support = 18.7: HG13 ILE 100 - HN ILE 100 3.24 +/- 0.88 36.387% * 38.0774% (1.00 3.92 22.29) = 51.734% kept * QG1 VAL 99 - HN ILE 100 3.21 +/- 0.72 40.883% * 27.7042% (0.72 3.92 15.08) = 42.291% kept HG LEU 74 - HN ILE 100 7.56 +/- 2.91 3.834% * 32.3041% (0.87 3.79 14.12) = 4.624% kept HG2 LYS+ 20 - HN ILE 100 5.19 +/- 2.45 18.896% * 1.9143% (0.45 0.44 11.07) = 1.351% kept Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 0.02: * T HN LYS+ 66 - HN ILE 100 15.43 +/- 4.01 68.310% * 90.4009% (0.92 10.00 0.02 0.02) = 95.305% kept HN GLU- 54 - HN ILE 100 19.28 +/- 5.12 31.690% * 9.5991% (0.98 1.00 0.02 0.02) = 4.695% kept Distance limit 5.09 A violated in 20 structures by 8.73 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 3.63, residual support = 16.8: * O HA VAL 99 - HN ILE 100 2.28 +/- 0.10 79.101% * 44.3041% (0.80 10.0 3.21 15.08) = 75.982% kept O HA ILE 100 - HN ILE 100 2.89 +/- 0.05 20.021% * 55.3291% (1.00 10.0 4.99 22.29) = 24.017% kept HA ILE 101 - HN ILE 100 5.03 +/- 0.38 0.734% * 0.0552% (0.99 1.0 0.02 13.32) = 0.001% HA ASN 89 - HN ILE 100 10.11 +/- 2.03 0.025% * 0.0361% (0.65 1.0 0.02 0.48) = 0.000% HA VAL 73 - HN ILE 100 10.45 +/- 2.39 0.025% * 0.0354% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ILE 100 12.69 +/- 4.08 0.045% * 0.0123% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN ILE 100 10.82 +/- 0.95 0.008% * 0.0523% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 100 12.59 +/- 2.41 0.006% * 0.0534% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 14.99 +/- 5.13 0.022% * 0.0075% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN ILE 100 14.46 +/- 2.51 0.003% * 0.0548% (0.99 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 100 14.25 +/- 3.63 0.009% * 0.0085% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 17.23 +/- 3.79 0.001% * 0.0511% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.884, support = 4.89, residual support = 22.2: * HG12 ILE 100 - HN ILE 100 2.88 +/- 0.77 56.870% * 71.3848% (1.00 4.84 22.29) = 86.111% kept QD1 ILE 100 - HN ILE 100 3.02 +/- 0.78 40.072% * 15.3591% (0.20 5.26 22.29) = 13.055% kept HG LEU 74 - HN ILE 100 7.56 +/- 2.91 3.037% * 12.9486% (0.23 3.79 14.12) = 0.834% kept HG3 LYS+ 44 - HN ILE 100 15.85 +/- 3.28 0.005% * 0.2558% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 100 14.35 +/- 4.12 0.015% * 0.0517% (0.17 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.646, support = 2.88, residual support = 6.1: * O HA ARG+ 22 - HN LEU 23 2.26 +/- 0.03 100.000% *100.0000% (0.65 10.0 2.88 6.10) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 11 chemical-shift based assignments, quality = 0.912, support = 4.25, residual support = 45.9: * HG LEU 23 - HN LEU 23 3.43 +/- 1.09 73.287% * 68.9105% (0.96 4.36 51.31) = 88.119% kept HB3 ARG+ 22 - HN LEU 23 4.52 +/- 0.16 23.066% * 29.4917% (0.53 3.42 6.10) = 11.869% kept HB ILE 100 - HN LEU 23 10.88 +/- 2.77 1.384% * 0.3025% (0.92 0.02 0.02) = 0.007% HG3 LYS+ 110 - HN LEU 23 16.78 +/- 6.19 1.506% * 0.0911% (0.28 0.02 0.02) = 0.002% HG12 ILE 101 - HN LEU 23 12.96 +/- 3.57 0.131% * 0.3025% (0.92 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN LEU 23 16.81 +/- 6.27 0.389% * 0.1012% (0.31 0.02 0.02) = 0.001% HB2 LEU 67 - HN LEU 23 14.30 +/- 3.15 0.079% * 0.3025% (0.92 0.02 0.02) = 0.000% HB3 MET 97 - HN LEU 23 13.28 +/- 3.52 0.124% * 0.1469% (0.45 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 23 15.94 +/- 2.10 0.020% * 0.0574% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 22.43 +/- 4.68 0.004% * 0.2120% (0.65 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 23 20.10 +/- 3.57 0.010% * 0.0817% (0.25 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 4.85, residual support = 51.3: * O HB2 LEU 23 - HN LEU 23 3.26 +/- 0.64 90.402% * 99.1964% (1.00 10.0 4.85 51.31) = 99.991% kept HB ILE 29 - HN LEU 23 6.60 +/- 1.48 6.970% * 0.0890% (0.90 1.0 0.02 7.55) = 0.007% HB3 GLN 102 - HN LEU 23 12.89 +/- 4.00 0.832% * 0.0720% (0.73 1.0 0.02 0.36) = 0.001% HB3 GLU- 56 - HN LEU 23 12.28 +/- 3.50 0.415% * 0.0990% (1.00 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 23 16.83 +/- 6.21 0.610% * 0.0562% (0.57 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 23 13.48 +/- 2.46 0.193% * 0.0681% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LEU 23 11.16 +/- 2.22 0.379% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 23 15.35 +/- 3.32 0.022% * 0.0890% (0.90 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LEU 23 11.80 +/- 2.13 0.099% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN LEU 23 18.97 +/- 4.62 0.021% * 0.0642% (0.65 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 23 20.98 +/- 6.48 0.011% * 0.0522% (0.53 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 14.49 +/- 2.25 0.026% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 22.18 +/- 5.65 0.012% * 0.0306% (0.31 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 18.73 +/- 2.86 0.007% * 0.0338% (0.34 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN LEU 23 22.11 +/- 3.45 0.002% * 0.0972% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 4.6, residual support = 51.3: * QD2 LEU 23 - HN LEU 23 3.61 +/- 0.72 100.000% *100.0000% (0.37 4.60 51.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.64, residual support = 51.3: * O HA LEU 23 - HN LEU 23 2.79 +/- 0.22 99.855% * 99.7822% (1.00 10.0 3.64 51.31) = 100.000% kept HD3 ARG+ 53 - HN LEU 23 13.52 +/- 2.82 0.124% * 0.0978% (0.98 1.0 0.02 0.02) = 0.000% HE3 LYS+ 63 - HN LEU 23 16.35 +/- 3.29 0.005% * 0.0989% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 23 15.26 +/- 2.98 0.016% * 0.0211% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.38, 9.29, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 2.83, residual support = 6.09: * HG3 ARG+ 22 - HN LEU 23 4.55 +/- 0.74 82.822% * 91.2438% (0.45 2.83 6.10) = 99.806% kept HB2 LYS+ 20 - HN LEU 23 8.42 +/- 1.05 3.994% * 1.3582% (0.94 0.02 0.02) = 0.072% HB3 LYS+ 20 - HN LEU 23 8.60 +/- 1.14 2.873% * 1.4074% (0.98 0.02 0.02) = 0.053% HD3 LYS+ 20 - HN LEU 23 8.43 +/- 1.98 5.379% * 0.6437% (0.45 0.02 0.02) = 0.046% HG3 LYS+ 20 - HN LEU 23 8.58 +/- 1.53 4.212% * 0.2841% (0.20 0.02 0.02) = 0.016% HG LEU 74 - HN LEU 23 13.55 +/- 2.07 0.248% * 0.7133% (0.50 0.02 0.02) = 0.002% HG13 ILE 19 - HN LEU 23 13.18 +/- 1.38 0.242% * 0.5903% (0.41 0.02 0.02) = 0.002% QG2 THR 39 - HN LEU 23 15.53 +/- 2.41 0.086% * 1.4074% (0.98 0.02 0.02) = 0.002% QB ALA 91 - HN LEU 23 14.89 +/- 2.32 0.119% * 0.9288% (0.65 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LEU 23 22.51 +/- 4.42 0.026% * 1.4231% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HN LEU 23 11.43 +/- 2.57 29.460% * 30.0399% (0.80 0.02 0.02) = 52.138% kept HB ILE 48 - HN LEU 23 9.96 +/- 2.22 49.462% * 12.7968% (0.34 0.02 0.02) = 37.290% kept HB3 ARG+ 53 - HN LEU 23 13.02 +/- 2.50 14.148% * 5.0771% (0.14 0.02 0.02) = 4.232% kept HB VAL 94 - HN LEU 23 16.97 +/- 2.80 2.240% * 25.7696% (0.69 0.02 0.02) = 3.401% kept HB2 ARG+ 84 - HN LEU 23 19.32 +/- 4.03 1.613% * 21.2395% (0.57 0.02 0.02) = 2.019% kept HB3 GLU- 18 - HN LEU 23 14.94 +/- 1.61 3.077% * 5.0771% (0.14 0.02 0.02) = 0.920% kept Distance limit 5.50 A violated in 19 structures by 2.54 A, eliminated. Peak unassigned. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.663, support = 0.23, residual support = 0.195: HA GLU- 64 - HN LYS+ 66 4.97 +/- 0.57 78.661% * 63.6005% (0.69 0.24 0.21) = 93.824% kept HA LYS+ 44 - HN LYS+ 66 7.99 +/- 2.59 21.168% * 15.5294% (0.31 0.13 0.02) = 6.165% kept HA MET 126 - HN LYS+ 66 25.96 +/- 7.97 0.034% * 7.2075% (0.92 0.02 0.02) = 0.005% HA ASN 89 - HN LYS+ 66 19.96 +/- 2.91 0.022% * 7.4990% (0.96 0.02 0.02) = 0.003% HA VAL 73 - HN LYS+ 66 16.57 +/- 2.70 0.090% * 1.4085% (0.18 0.02 0.02) = 0.002% HA ASP- 82 - HN LYS+ 66 23.27 +/- 5.03 0.020% * 3.2099% (0.41 0.02 0.02) = 0.001% HA GLU- 109 - HN LYS+ 66 27.14 +/- 3.33 0.004% * 1.5452% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.51 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.549, support = 2.05, residual support = 6.71: * HG3 LYS+ 66 - HN LYS+ 66 3.76 +/- 1.07 49.664% * 40.1526% (0.53 2.33 7.60) = 81.980% kept QG2 ILE 48 - HN LYS+ 66 5.90 +/- 2.20 20.865% * 11.8757% (0.80 0.45 0.02) = 10.187% kept HG LEU 67 - HN LYS+ 66 6.49 +/- 1.20 7.474% * 17.0987% (0.34 1.53 9.04) = 5.254% kept QD1 ILE 68 - HN LYS+ 66 7.84 +/- 1.23 1.760% * 29.4223% (0.87 1.03 0.02) = 2.128% kept QG2 VAL 40 - HN LYS+ 66 8.92 +/- 3.48 14.834% * 0.6505% (0.99 0.02 0.02) = 0.397% HG2 PRO 59 - HN LYS+ 66 10.97 +/- 3.78 5.304% * 0.2463% (0.37 0.02 0.02) = 0.054% QG2 ILE 101 - HN LYS+ 66 16.12 +/- 3.81 0.042% * 0.4508% (0.69 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 66 15.63 +/- 4.34 0.056% * 0.1031% (0.16 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.41, support = 1.67, residual support = 9.02: * HB2 LEU 67 - HN LYS+ 66 4.98 +/- 0.62 90.159% * 88.4569% (0.41 1.67 9.04) = 99.791% kept HB3 MET 97 - HN LYS+ 66 13.28 +/- 4.14 4.156% * 2.4356% (0.94 0.02 0.02) = 0.127% HG12 ILE 101 - HN LYS+ 66 18.39 +/- 4.81 4.364% * 1.0585% (0.41 0.02 0.02) = 0.058% HB3 ARG+ 22 - HN LYS+ 66 14.39 +/- 3.25 0.346% * 2.5238% (0.98 0.02 0.02) = 0.011% HG LEU 23 - HN LYS+ 66 13.72 +/- 2.95 0.527% * 1.2533% (0.49 0.02 0.02) = 0.008% HB ILE 100 - HN LYS+ 66 16.55 +/- 3.89 0.289% * 1.0585% (0.41 0.02 0.02) = 0.004% HB3 MET 126 - HN LYS+ 66 25.05 +/- 8.26 0.062% * 0.7947% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LYS+ 66 22.60 +/- 5.72 0.080% * 0.4509% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LYS+ 66 23.16 +/- 4.31 0.017% * 1.9677% (0.76 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 3 structures by 0.32 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 1.67, residual support = 7.6: * O HB2 LYS+ 66 - HN LYS+ 66 2.81 +/- 0.39 99.078% * 99.3368% (1.00 10.0 1.67 7.60) = 99.999% kept HB3 PRO 59 - HN LYS+ 66 11.04 +/- 3.49 0.546% * 0.1149% (0.96 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN LYS+ 66 10.82 +/- 3.51 0.341% * 0.0995% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 66 16.62 +/- 3.88 0.013% * 0.0954% (0.80 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 66 17.12 +/- 3.97 0.014% * 0.0265% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 66 17.02 +/- 2.73 0.005% * 0.0580% (0.49 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 66 21.32 +/- 3.40 0.003% * 0.0910% (0.76 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 66 23.60 +/- 4.28 0.001% * 0.1149% (0.96 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 29.30 +/- 5.31 0.000% * 0.0447% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 27.59 +/- 3.52 0.000% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 2.32, residual support = 7.6: * O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.04 99.931% * 99.4611% (0.94 10.0 2.32 7.60) = 100.000% kept HA VAL 99 - HN LYS+ 66 14.83 +/- 4.40 0.052% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 66 16.57 +/- 2.70 0.005% * 0.0895% (0.85 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 66 17.32 +/- 2.78 0.004% * 0.0878% (0.83 1.0 0.02 0.02) = 0.000% HA THR 24 - HN LYS+ 66 17.03 +/- 2.65 0.004% * 0.0763% (0.73 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 66 28.63 +/- 4.95 0.001% * 0.1015% (0.96 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 66 19.96 +/- 2.91 0.001% * 0.0741% (0.70 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 25.31 +/- 3.98 0.000% * 0.0912% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 0.02, residual support = 0.02: QD1 ILE 101 - HN LYS+ 66 14.69 +/- 3.98 81.814% * 31.7201% (0.45 0.02 0.02) = 67.637% kept HG13 ILE 101 - HN LYS+ 66 18.91 +/- 4.96 18.186% * 68.2799% (0.96 0.02 0.02) = 32.363% kept Distance limit 5.41 A violated in 19 structures by 8.90 A, eliminated. Peak unassigned. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 0.02, residual support = 0.02: * T HN ILE 100 - HN LYS+ 66 15.43 +/- 4.01 100.000% *100.0000% (0.92 10.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.93 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 5.82, residual support = 29.2: * O HA VAL 73 - HN LEU 74 2.25 +/- 0.06 99.919% * 98.4263% (0.14 10.0 5.82 29.18) = 99.999% kept HA ASN 89 - HN LEU 74 8.35 +/- 1.57 0.069% * 0.6768% (0.97 1.0 0.02 4.82) = 0.000% HA LYS+ 44 - HN LEU 74 14.73 +/- 3.33 0.005% * 0.2536% (0.36 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 12.40 +/- 1.93 0.005% * 0.1743% (0.25 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LEU 74 18.11 +/- 6.73 0.001% * 0.3134% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 74 20.57 +/- 3.19 0.000% * 0.1556% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 5.95, residual support = 81.4: HG LEU 74 - HN LEU 74 3.58 +/- 0.94 45.927% * 58.5521% (0.59 7.49 115.60) = 60.475% kept * QG2 VAL 73 - HN LEU 74 3.64 +/- 0.57 44.175% * 39.7485% (0.84 3.59 29.18) = 39.488% kept HG13 ILE 68 - HN LEU 74 10.20 +/- 3.54 4.146% * 0.2444% (0.92 0.02 0.76) = 0.023% QD1 LEU 17 - HN LEU 74 7.24 +/- 2.33 4.124% * 0.0817% (0.31 0.02 9.80) = 0.008% QG2 VAL 99 - HN LEU 74 8.98 +/- 2.56 0.741% * 0.2120% (0.80 0.02 5.12) = 0.004% QG2 VAL 105 - HN LEU 74 11.07 +/- 2.42 0.306% * 0.2023% (0.76 0.02 0.02) = 0.001% QD1 LEU 67 - HN LEU 74 11.31 +/- 2.18 0.114% * 0.2297% (0.87 0.02 2.74) = 0.001% QG1 VAL 80 - HN LEU 74 9.15 +/- 1.72 0.159% * 0.0994% (0.38 0.02 0.62) = 0.000% QG1 VAL 47 - HN LEU 74 13.48 +/- 3.46 0.058% * 0.2120% (0.80 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 74 12.11 +/- 1.15 0.029% * 0.2374% (0.90 0.02 0.02) = 0.000% QG2 VAL 47 - HN LEU 74 13.51 +/- 3.52 0.140% * 0.0409% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HN LEU 74 12.31 +/- 2.52 0.059% * 0.0736% (0.28 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 74 15.72 +/- 3.62 0.022% * 0.0660% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 9 chemical-shift based assignments, quality = 0.443, support = 2.28, residual support = 6.92: QG2 VAL 94 - HN LEU 74 4.52 +/- 2.35 59.283% * 49.4510% (0.41 2.38 6.08) = 93.556% kept QG2 ILE 101 - HN LEU 74 9.45 +/- 3.29 4.028% * 46.0819% (0.98 0.93 20.90) = 5.923% kept QD1 ILE 19 - HN LEU 74 5.86 +/- 2.52 25.860% * 0.4920% (0.49 0.02 2.22) = 0.406% QD1 ILE 68 - HN LEU 74 8.33 +/- 2.56 6.134% * 0.2811% (0.28 0.02 0.76) = 0.055% HG12 ILE 19 - HN LEU 74 6.80 +/- 2.26 4.335% * 0.3794% (0.38 0.02 2.22) = 0.052% QG2 VAL 40 - HN LEU 74 12.42 +/- 3.20 0.237% * 0.4920% (0.49 0.02 0.02) = 0.004% HG LEU 67 - HN LEU 74 13.18 +/- 2.55 0.067% * 0.9332% (0.92 0.02 2.74) = 0.002% QG2 ILE 48 - HN LEU 74 14.27 +/- 1.45 0.035% * 0.9332% (0.92 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 74 18.86 +/- 4.67 0.021% * 0.9562% (0.95 0.02 0.02) = 0.001% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 4.33 A violated in 4 structures by 0.63 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.7, residual support = 115.6: * QD2 LEU 74 - HN LEU 74 3.72 +/- 0.91 93.222% * 99.5918% (1.00 6.70 115.60) = 99.981% kept QG2 ILE 68 - HN LEU 74 8.23 +/- 2.27 5.378% * 0.2966% (1.00 0.02 0.76) = 0.017% QD2 LEU 43 - HN LEU 74 10.19 +/- 2.95 1.400% * 0.1116% (0.38 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.01 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 5.13, residual support = 32.8: * O HA GLN 102 - HN GLN 102 2.86 +/- 0.07 95.108% * 96.5713% (1.00 10.0 5.14 32.86) = 99.829% kept HA ASN 89 - HN GLN 102 6.21 +/- 1.81 4.845% * 3.2389% (0.15 1.0 4.51 25.56) = 0.171% HA HIS+ 98 - HN GLN 102 10.82 +/- 0.91 0.040% * 0.0932% (0.96 1.0 0.02 0.02) = 0.000% HA ALA 33 - HN GLN 102 16.07 +/- 2.72 0.006% * 0.0966% (1.00 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 5.7, residual support = 31.3: * QG2 ILE 101 - HN GLN 102 3.25 +/- 0.63 96.787% * 98.1991% (0.94 5.70 31.33) = 99.993% kept QG2 VAL 94 - HN GLN 102 10.09 +/- 2.59 1.164% * 0.1772% (0.48 0.02 0.02) = 0.002% QD1 ILE 19 - HN GLN 102 8.55 +/- 1.42 0.693% * 0.2061% (0.56 0.02 0.02) = 0.002% HG2 PRO 59 - HN GLN 102 17.81 +/- 6.53 0.364% * 0.3568% (0.98 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLN 102 9.30 +/- 1.55 0.718% * 0.1632% (0.45 0.02 0.02) = 0.001% QG2 VAL 40 - HN GLN 102 15.84 +/- 3.65 0.090% * 0.1496% (0.41 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLN 102 14.83 +/- 2.61 0.039% * 0.3157% (0.86 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLN 102 11.97 +/- 2.51 0.123% * 0.0810% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 102 16.94 +/- 3.20 0.023% * 0.3513% (0.96 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.918, support = 4.51, residual support = 32.9: * O HB3 GLN 102 - HN GLN 102 3.15 +/- 0.53 96.969% * 99.2856% (0.92 10.0 4.51 32.86) = 99.998% kept HG2 GLU- 18 - HN GLN 102 7.89 +/- 2.16 1.852% * 0.0822% (0.76 1.0 0.02 0.87) = 0.002% HG3 LYS+ 120 - HN GLN 102 14.58 +/- 3.67 0.772% * 0.0332% (0.31 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLN 102 13.42 +/- 2.51 0.083% * 0.1073% (0.99 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 14.70 +/- 5.11 0.061% * 0.1017% (0.94 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 102 11.79 +/- 2.50 0.128% * 0.0299% (0.28 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 102 13.98 +/- 4.30 0.060% * 0.0524% (0.48 1.0 0.02 0.36) = 0.000% HB ILE 29 - HN GLN 102 12.68 +/- 2.43 0.061% * 0.0268% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLN 102 22.49 +/- 6.23 0.004% * 0.1017% (0.94 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 102 20.62 +/- 5.59 0.005% * 0.0566% (0.52 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 102 22.48 +/- 4.76 0.003% * 0.0822% (0.76 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLN 102 21.22 +/- 3.38 0.003% * 0.0404% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 3.52, residual support = 31.3: * O HA ILE 101 - HN GLN 102 2.25 +/- 0.06 97.272% * 86.5724% (0.99 10.0 3.53 31.33) = 99.766% kept HA ASN 89 - HN GLN 102 6.21 +/- 1.81 1.535% * 12.8368% (0.65 1.0 4.51 25.56) = 0.233% HA ALA 103 - HN GLN 102 5.58 +/- 0.42 0.480% * 0.0778% (0.89 1.0 0.02 18.51) = 0.000% HA ILE 100 - HN GLN 102 5.75 +/- 0.42 0.417% * 0.0860% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN GLN 102 7.98 +/- 0.86 0.069% * 0.0753% (0.86 1.0 0.02 0.84) = 0.000% HA PRO 86 - HN GLN 102 10.71 +/- 2.07 0.023% * 0.0837% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLN 102 10.83 +/- 2.58 0.033% * 0.0565% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLN 102 12.87 +/- 4.11 0.101% * 0.0152% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 13.59 +/- 2.71 0.018% * 0.0801% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 11.81 +/- 4.07 0.044% * 0.0152% (0.17 1.0 0.02 0.02) = 0.000% HB THR 24 - HN GLN 102 16.43 +/- 4.40 0.007% * 0.0172% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN GLN 102 19.66 +/- 4.64 0.001% * 0.0837% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 4.51, residual support = 31.3: HG13 ILE 101 - HN GLN 102 5.17 +/- 0.74 25.151% * 80.8114% (0.96 4.23 31.33) = 58.594% kept * QD1 ILE 101 - HN GLN 102 4.08 +/- 0.43 74.849% * 19.1886% (0.20 4.90 31.33) = 41.406% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.986, support = 4.79, residual support = 32.8: * HG3 GLN 102 - HN GLN 102 3.76 +/- 0.72 80.294% * 98.1985% (0.99 4.79 32.86) = 99.970% kept HG2 PRO 104 - HN GLN 102 6.49 +/- 2.25 18.006% * 0.1031% (0.25 0.02 0.02) = 0.024% HB3 GLU- 75 - HN GLN 102 11.51 +/- 3.97 1.001% * 0.3086% (0.74 0.02 7.06) = 0.004% HB2 ASP- 28 - HN GLN 102 11.95 +/- 3.04 0.304% * 0.4054% (0.98 0.02 0.02) = 0.002% HB VAL 47 - HN GLN 102 16.32 +/- 4.20 0.119% * 0.4054% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN GLN 102 15.82 +/- 4.08 0.077% * 0.3454% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 102 18.02 +/- 5.57 0.081% * 0.0974% (0.23 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLN 102 15.73 +/- 2.98 0.081% * 0.0638% (0.15 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLN 102 19.89 +/- 5.19 0.037% * 0.0724% (0.17 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.24, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.902, support = 4.13, residual support = 22.8: HA ASN 89 - HN GLN 102 6.21 +/- 1.81 41.124% * 69.9340% (0.91 4.51 25.56) = 88.746% kept HA GLU- 18 - HN GLN 102 7.53 +/- 1.98 19.608% * 16.6385% (0.86 1.14 0.87) = 10.067% kept HA LYS+ 110 - HN GLN 102 11.14 +/- 3.51 2.933% * 11.2198% (0.48 1.36 1.01) = 1.015% kept HA2 GLY 114 - HN GLN 102 10.24 +/- 4.13 16.455% * 0.2049% (0.60 0.02 2.38) = 0.104% HA GLU- 75 - HN GLN 102 10.63 +/- 4.76 16.590% * 0.0939% (0.28 0.02 7.06) = 0.048% HA VAL 73 - HN GLN 102 10.83 +/- 2.58 2.086% * 0.1482% (0.44 0.02 0.02) = 0.010% HA LYS+ 108 - HN GLN 102 14.28 +/- 3.51 0.418% * 0.2930% (0.86 0.02 0.02) = 0.004% HA PRO 59 - HN GLN 102 18.59 +/- 6.20 0.345% * 0.3029% (0.89 0.02 0.02) = 0.003% HA GLU- 54 - HN GLN 102 22.47 +/- 6.07 0.071% * 0.3195% (0.94 0.02 0.02) = 0.001% HA SER 49 - HN GLN 102 19.33 +/- 3.87 0.039% * 0.3029% (0.89 0.02 0.02) = 0.000% HA GLU- 56 - HN GLN 102 21.36 +/- 5.55 0.066% * 0.1644% (0.48 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLN 102 16.55 +/- 3.81 0.205% * 0.0486% (0.14 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 102 19.46 +/- 3.56 0.035% * 0.1514% (0.45 0.02 0.02) = 0.000% HA ALA 42 - HN GLN 102 19.48 +/- 2.96 0.026% * 0.1777% (0.52 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 65 - HN GLN 102 Distance limit 5.12 A violated in 2 structures by 0.49 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 4.39, residual support = 19.2: * O HA ILE 100 - HN ILE 101 2.33 +/- 0.12 77.322% * 47.4928% (1.00 10.0 4.23 13.32) = 77.848% kept O HA ILE 101 - HN ILE 101 2.89 +/- 0.05 22.037% * 47.3873% (1.00 10.0 4.95 39.90) = 22.138% kept HA ASN 89 - HN ILE 101 8.81 +/- 2.08 0.131% * 4.8455% (0.65 1.0 3.12 6.34) = 0.013% HA VAL 99 - HN ILE 101 5.95 +/- 0.49 0.330% * 0.0380% (0.80 1.0 0.02 5.64) = 0.000% HA ALA 103 - HN ILE 101 8.36 +/- 0.93 0.052% * 0.0449% (0.94 1.0 0.02 2.85) = 0.000% HA PRO 86 - HN ILE 101 12.79 +/- 2.83 0.028% * 0.0471% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ILE 101 11.31 +/- 2.93 0.019% * 0.0304% (0.64 1.0 0.02 0.23) = 0.000% HA ASN 76 - HN ILE 101 13.04 +/- 5.16 0.042% * 0.0106% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 101 13.78 +/- 3.18 0.006% * 0.0458% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 13.60 +/- 4.76 0.025% * 0.0064% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 18.32 +/- 4.48 0.002% * 0.0438% (0.92 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 15.37 +/- 3.61 0.005% * 0.0073% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 13 chemical-shift based assignments, quality = 0.769, support = 2.81, residual support = 7.71: HB3 GLU- 75 - HN ILE 101 11.75 +/- 4.84 23.708% * 83.1661% (0.84 3.05 8.54) = 88.512% kept HD3 LYS+ 110 - HN ILE 101 10.86 +/- 5.02 23.511% * 8.5288% (0.25 1.05 1.47) = 9.002% kept HB VAL 125 - HN ILE 101 14.38 +/- 6.39 15.813% * 1.0688% (0.14 0.24 0.02) = 0.759% kept HB3 LYS+ 110 - HN ILE 101 11.85 +/- 4.84 8.384% * 2.0095% (0.25 0.25 1.47) = 0.756% kept HB2 LYS+ 110 - HN ILE 101 12.06 +/- 4.63 5.556% * 2.8877% (0.20 0.45 1.47) = 0.720% kept HG3 PRO 86 - HN ILE 101 11.73 +/- 2.68 10.219% * 0.2907% (0.45 0.02 0.02) = 0.133% HB2 GLU- 45 - HN ILE 101 17.55 +/- 4.15 1.443% * 0.4709% (0.73 0.02 0.02) = 0.030% HG3 ARG+ 53 - HN ILE 101 20.19 +/- 5.73 0.870% * 0.5987% (0.92 0.02 0.02) = 0.023% HB2 LEU 43 - HN ILE 101 14.85 +/- 3.26 4.434% * 0.1001% (0.15 0.02 0.02) = 0.020% HB3 LYS+ 120 - HN ILE 101 17.03 +/- 4.19 1.068% * 0.3933% (0.61 0.02 0.02) = 0.019% HA1 GLY 58 - HN ILE 101 16.59 +/- 4.87 3.306% * 0.0944% (0.15 0.02 0.02) = 0.014% HB3 GLU- 107 - HN ILE 101 15.37 +/- 3.96 1.325% * 0.1001% (0.15 0.02 0.02) = 0.006% HB VAL 62 - HN ILE 101 19.29 +/- 4.42 0.364% * 0.2907% (0.45 0.02 0.02) = 0.005% Reference assignment not found: HB ILE 101 - HN ILE 101 Distance limit 4.53 A violated in 14 structures by 2.13 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.976, support = 4.26, residual support = 37.6: O HB ILE 101 - HN ILE 101 2.83 +/- 0.55 58.910% * 79.1773% (1.00 10.0 4.29 39.90) = 91.295% kept * QG2 ILE 100 - HN ILE 101 3.24 +/- 0.74 34.894% * 11.6958% (0.76 1.0 3.87 13.32) = 7.988% kept HG LEU 74 - HN ILE 101 8.09 +/- 3.92 4.160% * 8.7894% (0.43 1.0 5.15 20.90) = 0.716% kept QD1 LEU 90 - HN ILE 101 10.99 +/- 3.09 0.863% * 0.0634% (0.80 1.0 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 101 12.92 +/- 3.87 0.881% * 0.0139% (0.17 1.0 0.02 0.02) = 0.000% QD1 ILE 29 - HN ILE 101 11.10 +/- 2.11 0.077% * 0.0326% (0.41 1.0 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 101 11.78 +/- 4.05 0.127% * 0.0139% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 101 13.15 +/- 2.99 0.021% * 0.0355% (0.45 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 12.95 +/- 5.31 0.046% * 0.0157% (0.20 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 101 16.08 +/- 3.58 0.016% * 0.0176% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 101 16.96 +/- 2.43 0.002% * 0.0764% (0.96 1.0 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 101 17.22 +/- 2.11 0.002% * 0.0687% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 5.25, residual support = 27.7: * HG12 ILE 101 - HN ILE 101 3.51 +/- 0.79 48.470% * 52.0598% (0.65 5.53 39.90) = 53.984% kept HB ILE 100 - HN ILE 101 3.57 +/- 0.70 46.528% * 46.1979% (0.65 4.91 13.32) = 45.986% kept HG2 LYS+ 110 - HN ILE 101 11.72 +/- 4.54 3.301% * 0.2851% (0.98 0.02 1.47) = 0.020% HG3 LYS+ 78 - HN ILE 101 16.24 +/- 5.48 0.720% * 0.2685% (0.92 0.02 0.02) = 0.004% HG3 LYS+ 110 - HN ILE 101 11.65 +/- 4.25 0.438% * 0.2807% (0.96 0.02 1.47) = 0.003% HB3 LEU 17 - HN ILE 101 9.98 +/- 2.72 0.302% * 0.2523% (0.87 0.02 0.02) = 0.002% HG LEU 23 - HN ILE 101 12.99 +/- 3.30 0.095% * 0.1646% (0.57 0.02 0.02) = 0.000% HB2 LEU 67 - HN ILE 101 16.32 +/- 3.70 0.054% * 0.1881% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 101 13.72 +/- 3.54 0.041% * 0.2223% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN ILE 101 13.24 +/- 3.25 0.050% * 0.0809% (0.28 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 5.01, residual support = 20.9: HG LEU 74 - HN ILE 101 8.09 +/- 3.92 50.419% * 95.4135% (0.83 5.15 20.90) = 96.730% kept HB3 LEU 74 - HN ILE 101 8.67 +/- 4.25 37.222% * 4.2607% (0.20 0.96 20.90) = 3.189% kept HG2 LYS+ 32 - HN ILE 101 13.06 +/- 3.19 12.358% * 0.3257% (0.73 0.02 0.02) = 0.081% Distance limit 5.00 A violated in 7 structures by 2.46 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.935, support = 5.9, residual support = 39.7: * QG2 ILE 101 - HN ILE 101 3.38 +/- 0.53 83.762% * 86.9187% (0.94 5.91 39.90) = 98.798% kept HG LEU 74 - HN ILE 101 8.09 +/- 3.92 7.530% * 11.6835% (0.15 5.15 20.90) = 1.194% kept QD1 ILE 19 - HN ILE 101 8.57 +/- 2.51 4.698% * 0.0693% (0.22 0.02 0.02) = 0.004% HG12 ILE 19 - HN ILE 101 9.71 +/- 2.88 2.724% * 0.0480% (0.15 0.02 0.02) = 0.002% HG2 PRO 59 - HN ILE 101 16.46 +/- 5.98 0.345% * 0.2137% (0.69 0.02 0.02) = 0.001% QD1 ILE 68 - HN ILE 101 11.45 +/- 2.54 0.186% * 0.1761% (0.57 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 101 9.99 +/- 2.82 0.565% * 0.0545% (0.17 0.02 0.02) = 0.000% QG2 VAL 40 - HN ILE 101 15.24 +/- 3.77 0.047% * 0.2491% (0.80 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 101 13.68 +/- 2.57 0.035% * 0.3083% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 101 16.31 +/- 3.83 0.084% * 0.0776% (0.25 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 101 16.12 +/- 3.94 0.024% * 0.2012% (0.65 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.605, support = 6.16, residual support = 39.9: * QD1 ILE 101 - HN ILE 101 2.32 +/- 0.70 83.657% * 35.8580% (0.49 6.29 39.90) = 74.104% kept HG13 ILE 101 - HN ILE 101 3.50 +/- 0.80 16.343% * 64.1420% (0.94 5.79 39.90) = 25.896% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.36, 127.86 ppm): 12 chemical-shift based assignments, quality = 0.829, support = 2.23, residual support = 13.3: * O HA ALA 103 - HN ALA 103 2.54 +/- 0.25 83.442% * 83.9733% (0.84 10.0 2.11 11.66) = 96.665% kept HA ASN 89 - HN ALA 103 4.76 +/- 1.77 15.620% * 15.4742% (0.54 1.0 5.70 60.59) = 3.335% kept HA ILE 101 - HN ALA 103 6.04 +/- 0.41 0.542% * 0.0775% (0.77 1.0 0.02 2.85) = 0.001% HA PRO 86 - HN ALA 103 9.00 +/- 2.15 0.102% * 0.0823% (0.82 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 103 8.54 +/- 0.71 0.080% * 0.0794% (0.79 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 14.34 +/- 3.80 0.030% * 0.0838% (0.84 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 103 11.06 +/- 2.38 0.028% * 0.0512% (0.51 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 12.03 +/- 4.57 0.074% * 0.0187% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 103 13.19 +/- 3.45 0.037% * 0.0315% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN ALA 103 11.08 +/- 0.99 0.016% * 0.0509% (0.51 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 103 15.36 +/- 3.68 0.026% * 0.0130% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 103 21.18 +/- 5.42 0.003% * 0.0642% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.29, 8.36, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.315, support = 3.2, residual support = 11.7: * O QB ALA 103 - HN ALA 103 2.62 +/- 0.44 98.623% * 99.0057% (0.31 10.0 3.20 11.66) = 99.997% kept QG2 THR 46 - HN ALA 103 15.46 +/- 4.30 0.456% * 0.2435% (0.77 1.0 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 103 8.95 +/- 2.74 0.562% * 0.1933% (0.61 1.0 0.02 0.02) = 0.001% HB3 LEU 74 - HN ALA 103 9.30 +/- 2.80 0.338% * 0.2203% (0.70 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ALA 103 14.14 +/- 3.48 0.019% * 0.0733% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ALA 103 22.56 +/- 5.07 0.001% * 0.2638% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.36, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.384, support = 4.22, residual support = 18.2: * HB3 GLN 102 - HN ALA 103 3.62 +/- 0.65 85.973% * 81.5621% (0.38 4.29 18.51) = 98.234% kept HG2 GLU- 18 - HN ALA 103 7.88 +/- 2.50 8.041% * 15.1780% (0.83 0.36 0.69) = 1.710% kept HG3 LYS+ 120 - HN ALA 103 12.78 +/- 4.00 4.396% * 0.6790% (0.67 0.02 0.02) = 0.042% HB3 ARG+ 84 - HN ALA 103 10.80 +/- 2.32 0.714% * 0.6481% (0.64 0.02 0.02) = 0.006% HB3 CYS 123 - HN ALA 103 13.19 +/- 4.97 0.381% * 0.7356% (0.73 0.02 0.02) = 0.004% HB3 MET 118 - HN ALA 103 11.66 +/- 3.37 0.486% * 0.5486% (0.54 0.02 0.02) = 0.004% HB3 GLU- 54 - HN ALA 103 24.06 +/- 6.46 0.006% * 0.4128% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ALA 103 24.06 +/- 4.36 0.003% * 0.2358% (0.23 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 60 (8.35, 8.36, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.38) kept Peak 61 (4.76, 8.36, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.23, support = 5.67, residual support = 60.2: * HA ASN 89 - HN ALA 103 4.76 +/- 1.77 75.288% * 94.0376% (0.23 5.70 60.59) = 99.361% kept HA LYS+ 113 - HN ALA 103 8.83 +/- 3.71 12.874% * 2.8618% (0.23 0.17 0.02) = 0.517% kept HA ASP- 115 - HN ALA 103 11.21 +/- 3.71 5.915% * 0.7760% (0.54 0.02 0.02) = 0.064% HA MET 118 - HN ALA 103 12.11 +/- 3.52 2.553% * 0.8240% (0.58 0.02 0.02) = 0.030% HA PRO 116 - HN ALA 103 10.18 +/- 2.77 3.327% * 0.5839% (0.41 0.02 0.02) = 0.027% HA VAL 40 - HN ALA 103 19.20 +/- 2.89 0.043% * 0.9167% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.20 A, kept. Peak 62 (2.14, 8.36, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.816, support = 3.64, residual support = 18.3: * HG3 GLN 102 - HN ALA 103 4.49 +/- 0.93 63.549% * 92.1049% (0.83 3.73 18.51) = 97.009% kept HG2 PRO 104 - HN ALA 103 5.52 +/- 0.99 29.344% * 6.0583% (0.31 0.65 10.46) = 2.946% kept HB3 GLU- 75 - HN ALA 103 11.94 +/- 3.69 4.958% * 0.3517% (0.59 0.02 0.02) = 0.029% HB2 ASP- 28 - HN ALA 103 13.70 +/- 3.51 2.006% * 0.4469% (0.75 0.02 0.02) = 0.015% HB3 LYS+ 78 - HN ALA 103 16.18 +/- 3.44 0.050% * 0.4713% (0.79 0.02 0.02) = 0.000% HB VAL 47 - HN ALA 103 17.93 +/- 4.18 0.038% * 0.4469% (0.75 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 103 19.73 +/- 5.53 0.056% * 0.1200% (0.20 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.36, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 4.84, residual support = 18.5: * HN GLN 102 - HN ALA 103 4.39 +/- 0.27 99.962% * 99.8565% (0.82 4.84 18.51) = 100.000% kept HN ASP- 36 - HN ALA 103 21.24 +/- 4.92 0.038% * 0.1435% (0.29 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 1.92, residual support = 4.65: O HA MET 97 - HN MET 97 2.87 +/- 0.08 97.684% * 99.8654% (0.49 10.0 1.92 4.65) = 99.999% kept HA THR 95 - HN MET 97 5.56 +/- 0.55 2.291% * 0.0534% (0.25 1.0 0.02 1.45) = 0.001% HA ASN 89 - HN MET 97 12.81 +/- 2.03 0.024% * 0.0437% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN MET 97 20.41 +/- 3.57 0.001% * 0.0375% (0.18 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA THR 96 - HN MET 97 Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.73, residual support = 4.65: * O HB3 MET 97 - HN MET 97 2.89 +/- 0.44 99.024% * 99.6553% (0.92 10.0 2.73 4.65) = 100.000% kept HB VAL 99 - HN MET 97 7.45 +/- 1.46 0.638% * 0.0240% (0.22 1.0 0.02 0.83) = 0.000% HB3 ARG+ 22 - HN MET 97 12.83 +/- 4.23 0.152% * 0.0936% (0.87 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 17.87 +/- 8.83 0.163% * 0.0784% (0.73 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN MET 97 16.77 +/- 2.88 0.008% * 0.1080% (1.00 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN MET 97 15.51 +/- 3.52 0.013% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 21.10 +/- 3.70 0.002% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 2.88, residual support = 7.01: QD1 ILE 19 - HN MET 97 6.07 +/- 3.33 43.821% * 46.7627% (1.00 3.29 8.17) = 72.298% kept QG2 VAL 94 - HN MET 97 5.19 +/- 1.40 41.983% * 9.9964% (0.98 0.72 0.35) = 14.807% kept HG12 ILE 19 - HN MET 97 7.88 +/- 3.41 8.581% * 42.4622% (0.97 3.09 8.17) = 12.855% kept HG LEU 67 - HN MET 97 11.84 +/- 3.50 2.669% * 0.2175% (0.76 0.02 0.02) = 0.020% HG2 PRO 59 - HN MET 97 16.84 +/- 5.31 2.377% * 0.2067% (0.73 0.02 0.02) = 0.017% QG2 ILE 101 - HN MET 97 10.78 +/- 1.38 0.266% * 0.1170% (0.41 0.02 0.02) = 0.001% QG2 ILE 48 - HN MET 97 12.58 +/- 2.62 0.222% * 0.0878% (0.31 0.02 0.02) = 0.001% QG1 VAL 62 - HN MET 97 16.17 +/- 3.90 0.083% * 0.1497% (0.53 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.10 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 7 chemical-shift based assignments, quality = 0.519, support = 0.0199, residual support = 0.0199: HA2 GLY 30 - HN MET 97 9.18 +/- 3.16 62.228% * 4.2734% (0.15 0.02 0.02) = 31.366% kept HA TYR 83 - HN MET 97 14.32 +/- 3.16 12.647% * 19.0247% (0.69 0.02 0.02) = 28.381% kept HA THR 61 - HN MET 97 17.69 +/- 4.66 6.370% * 27.6346% (1.00 0.02 0.02) = 20.765% kept HA ASN 89 - HN MET 97 12.81 +/- 2.03 11.321% * 9.9691% (0.36 0.02 0.02) = 13.312% kept HA ASP- 36 - HN MET 97 17.21 +/- 4.31 6.569% * 6.1661% (0.22 0.02 0.02) = 4.778% kept HA ASN 119 - HN MET 97 24.40 +/- 4.17 0.324% * 27.4510% (0.99 0.02 0.02) = 1.049% kept HA LYS+ 120 - HN MET 97 23.69 +/- 4.71 0.541% * 5.4810% (0.20 0.02 0.02) = 0.350% Distance limit 5.36 A violated in 17 structures by 2.60 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 1.57, residual support = 12.2: HA HIS+ 98 - HN MET 97 5.06 +/- 0.36 98.058% * 98.2797% (0.45 1.57 12.21) = 99.983% kept HA ALA 33 - HN MET 97 12.89 +/- 3.04 1.375% * 0.8602% (0.31 0.02 0.02) = 0.012% HA GLN 102 - HN MET 97 13.03 +/- 1.92 0.567% * 0.8602% (0.31 0.02 0.02) = 0.005% Reference assignment not found: HA MET 97 - HN MET 97 Distance limit 4.53 A violated in 3 structures by 0.53 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.329: * HA PHE 21 - HN MET 97 10.46 +/- 3.53 100.000% *100.0000% (0.98 0.02 0.33) = 100.000% kept Distance limit 5.46 A violated in 17 structures by 5.03 A, eliminated. Peak unassigned. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 0.886, residual support = 1.68: * T HN LYS+ 20 - HN MET 97 8.28 +/- 3.19 57.001% * 98.5358% (0.45 10.00 0.89 1.68) = 99.627% kept HN VAL 73 - HN MET 97 8.96 +/- 2.35 37.543% * 0.4899% (0.99 1.00 0.02 1.24) = 0.326% HN THR 39 - HN MET 97 14.71 +/- 3.74 3.754% * 0.4845% (0.98 1.00 0.02 0.02) = 0.032% HN VAL 80 - HN MET 97 16.95 +/- 3.73 1.702% * 0.4899% (0.99 1.00 0.02 0.02) = 0.015% Distance limit 5.25 A violated in 13 structures by 3.12 A, kept. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 1.0, residual support = 3.2: O HA MET 126 - HN MET 126 2.67 +/- 0.21 99.940% * 99.3310% (0.97 10.0 1.00 3.20) = 100.000% kept HA ASN 89 - HN MET 126 13.54 +/- 6.09 0.044% * 0.1900% (0.93 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN MET 126 20.97 +/- 6.75 0.005% * 0.1285% (0.63 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 126 17.52 +/- 4.41 0.005% * 0.0746% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN MET 126 18.70 +/- 6.84 0.005% * 0.0400% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 126 28.53 +/- 8.50 0.000% * 0.1782% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 126 23.80 +/- 5.96 0.001% * 0.0577% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 3.42, residual support = 15.7: * O HA ASP- 36 - HN ASP- 36 2.50 +/- 0.24 99.968% * 99.6659% (1.00 10.0 3.42 15.74) = 100.000% kept HA TYR 83 - HN ASP- 36 19.14 +/- 5.04 0.024% * 0.0685% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 36 17.05 +/- 2.44 0.005% * 0.0798% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 18.98 +/- 3.24 0.001% * 0.0390% (0.39 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 22.34 +/- 4.02 0.001% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASP- 36 29.41 +/- 6.46 0.000% * 0.0994% (1.00 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 30.43 +/- 5.83 0.000% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 3.08, residual support = 15.7: * O HB3 ASP- 36 - HN ASP- 36 3.64 +/- 0.42 99.342% * 97.9903% (0.14 10.0 3.08 15.74) = 99.997% kept HB3 ASP- 82 - HN ASP- 36 20.50 +/- 6.70 0.390% * 0.7176% (0.99 1.0 0.02 0.02) = 0.003% HE2 LYS+ 20 - HN ASP- 36 18.68 +/- 3.93 0.208% * 0.2235% (0.31 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 25.59 +/- 4.75 0.055% * 0.2013% (0.28 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 23.09 +/- 3.93 0.003% * 0.7240% (1.00 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN ASP- 36 30.69 +/- 7.19 0.001% * 0.1433% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 3.08, residual support = 15.7: * O HB2 ASP- 36 - HN ASP- 36 3.42 +/- 0.40 58.984% * 87.2101% (1.00 10.0 3.08 15.74) = 90.847% kept O HB3 ASP- 36 - HN ASP- 36 3.64 +/- 0.42 41.007% * 12.6378% (0.14 10.0 3.08 15.74) = 9.153% kept HA1 GLY 58 - HN ASP- 36 23.09 +/- 3.93 0.001% * 0.0804% (0.92 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 36 23.61 +/- 7.31 0.007% * 0.0118% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ASP- 36 26.56 +/- 4.97 0.001% * 0.0599% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: HA VAL 73 - HN ASP- 36 15.92 +/- 2.60 20.778% * 6.8115% (0.68 0.02 0.02) = 19.082% kept HA ALA 91 - HN ASP- 36 18.69 +/- 3.67 11.528% * 9.4538% (0.94 0.02 0.02) = 14.694% kept HA GLU- 75 - HN ASP- 36 18.56 +/- 4.79 15.777% * 5.2580% (0.53 0.02 0.02) = 11.185% kept HA VAL 65 - HN ASP- 36 19.91 +/- 3.34 9.514% * 8.6689% (0.87 0.02 0.02) = 11.120% kept HA ASN 89 - HN ASP- 36 18.98 +/- 3.24 6.164% * 8.7893% (0.88 0.02 0.02) = 7.304% kept HA ARG+ 84 - HN ASP- 36 20.57 +/- 5.32 6.440% * 8.3476% (0.83 0.02 0.02) = 7.249% kept HA SER 85 - HN ASP- 36 20.31 +/- 4.17 5.512% * 9.2255% (0.92 0.02 0.02) = 6.857% kept HD3 PRO 59 - HN ASP- 36 22.31 +/- 4.46 5.085% * 9.2255% (0.92 0.02 0.02) = 6.325% kept HA LEU 90 - HN ASP- 36 19.38 +/- 3.38 5.861% * 7.6376% (0.76 0.02 0.02) = 6.036% kept HA THR 106 - HN ASP- 36 24.49 +/- 5.95 4.452% * 8.9628% (0.90 0.02 0.02) = 5.380% kept HA PRO 52 - HN ASP- 36 25.39 +/- 2.80 1.572% * 9.2255% (0.92 0.02 0.02) = 1.955% kept HA PRO 104 - HN ASP- 36 21.29 +/- 4.52 4.130% * 3.0846% (0.31 0.02 0.02) = 1.717% kept HA2 GLY 114 - HN ASP- 36 25.41 +/- 5.28 1.970% * 2.2250% (0.22 0.02 0.02) = 0.591% kept HA GLU- 56 - HN ASP- 36 26.99 +/- 4.72 1.216% * 3.0846% (0.31 0.02 0.02) = 0.506% kept Distance limit 4.88 A violated in 20 structures by 6.62 A, eliminated. Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.76, residual support = 17.9: * T HN ALA 37 - HN ASP- 36 3.47 +/- 0.96 99.840% * 99.7811% (1.00 10.00 3.76 17.92) = 100.000% kept HN ALA 42 - HN ASP- 36 11.95 +/- 1.17 0.139% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HN SER 124 - HN ASP- 36 27.43 +/- 6.59 0.011% * 0.1000% (1.00 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 27.10 +/- 7.13 0.010% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 1.61, residual support = 2.23: * O HB3 PRO 35 - HN ASP- 36 3.96 +/- 0.22 99.622% * 99.0256% (1.00 10.0 1.61 2.23) = 100.000% kept HB3 CYS 123 - HN ASP- 36 28.47 +/- 8.29 0.230% * 0.0273% (0.22 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 36 18.24 +/- 4.87 0.048% * 0.0550% (0.45 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ASP- 36 17.76 +/- 2.18 0.019% * 0.1184% (0.96 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASP- 36 22.54 +/- 3.62 0.014% * 0.1202% (0.98 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 36 24.90 +/- 4.98 0.014% * 0.0937% (0.76 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 36 15.90 +/- 1.02 0.028% * 0.0306% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 36 20.97 +/- 3.97 0.010% * 0.0744% (0.61 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 24.37 +/- 4.54 0.004% * 0.0843% (0.69 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASP- 36 26.49 +/- 4.94 0.003% * 0.1184% (0.96 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 36 25.08 +/- 3.46 0.003% * 0.0982% (0.80 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 28.25 +/- 3.88 0.002% * 0.0694% (0.57 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 36 28.53 +/- 4.86 0.002% * 0.0504% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 26.43 +/- 3.24 0.002% * 0.0341% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 90 (2.10, 8.88, 126.48 ppm): 11 chemical-shift based assignments, quality = 0.824, support = 0.0199, residual support = 0.0199: HB3 LEU 43 - HN ASP- 36 12.75 +/- 1.71 31.084% * 13.0500% (0.94 0.02 0.02) = 37.815% kept HB2 LEU 43 - HN ASP- 36 12.61 +/- 1.91 36.845% * 8.3674% (0.61 0.02 0.02) = 28.739% kept HB3 GLU- 75 - HN ASP- 36 18.09 +/- 4.52 9.674% * 13.5884% (0.98 0.02 0.02) = 12.254% kept HB VAL 65 - HN ASP- 36 20.17 +/- 3.92 6.608% * 12.7348% (0.92 0.02 0.02) = 7.844% kept HB VAL 87 - HN ASP- 36 24.12 +/- 5.58 6.279% * 12.3722% (0.90 0.02 0.02) = 7.242% kept HB VAL 125 - HN ASP- 36 26.83 +/- 7.67 2.669% * 8.9244% (0.65 0.02 0.02) = 2.220% kept HB2 LYS+ 110 - HN ASP- 36 25.35 +/- 4.60 1.681% * 7.2581% (0.53 0.02 0.02) = 1.137% kept HD3 LYS+ 110 - HN ASP- 36 24.78 +/- 4.03 1.932% * 6.1849% (0.45 0.02 0.02) = 1.114% kept HG3 GLU- 56 - HN ASP- 36 25.40 +/- 4.53 0.909% * 12.7348% (0.92 0.02 0.02) = 1.079% kept HA1 GLY 58 - HN ASP- 36 23.09 +/- 3.93 1.927% * 2.6565% (0.19 0.02 0.02) = 0.477% HB3 LYS+ 120 - HN ASP- 36 29.34 +/- 6.77 0.393% * 2.1286% (0.15 0.02 0.02) = 0.078% Distance limit 5.50 A violated in 19 structures by 4.81 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 15 chemical-shift based assignments, quality = 0.587, support = 6.52, residual support = 14.4: HA VAL 73 - HN THR 95 5.88 +/- 2.70 75.475% * 77.0744% (0.58 6.62 14.62) = 98.253% kept HA ASN 89 - HN THR 95 11.40 +/- 2.36 5.059% * 19.2870% (0.89 1.08 0.02) = 1.648% kept HA GLU- 75 - HN THR 95 10.83 +/- 3.16 6.118% * 0.3970% (0.99 0.02 0.02) = 0.041% HA ALA 91 - HN THR 95 10.18 +/- 1.79 6.989% * 0.3040% (0.76 0.02 0.02) = 0.036% HA2 GLY 114 - HN THR 95 17.78 +/- 4.16 1.672% * 0.3186% (0.80 0.02 0.02) = 0.009% HA LEU 90 - HN THR 95 11.24 +/- 2.45 2.934% * 0.0787% (0.20 0.02 0.02) = 0.004% HA SER 85 - HN THR 95 13.83 +/- 2.44 0.594% * 0.3186% (0.80 0.02 0.02) = 0.003% HA ARG+ 84 - HN THR 95 14.38 +/- 2.62 0.439% * 0.3568% (0.89 0.02 0.02) = 0.003% HA VAL 65 - HN THR 95 17.05 +/- 2.93 0.397% * 0.3451% (0.86 0.02 0.02) = 0.002% HD3 PRO 59 - HN THR 95 19.27 +/- 3.44 0.073% * 0.3186% (0.80 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 18.20 +/- 3.18 0.108% * 0.1228% (0.31 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 19.84 +/- 3.73 0.059% * 0.1937% (0.48 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 23.74 +/- 4.39 0.030% * 0.3568% (0.89 0.02 0.02) = 0.000% HA LYS+ 108 - HN THR 95 21.67 +/- 2.86 0.036% * 0.2093% (0.52 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 23.87 +/- 2.86 0.016% * 0.3186% (0.80 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 94 - HN THR 95 Distance limit 3.76 A violated in 15 structures by 1.83 A, eliminated. Peak unassigned. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.86) kept Peak 93 (3.99, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 3.48, residual support = 18.9: * O HB THR 95 - HN THR 95 2.92 +/- 0.57 96.959% * 94.5710% (1.00 10.0 3.48 18.95) = 99.993% kept HA ASN 89 - HN THR 95 11.40 +/- 2.36 0.111% * 5.0567% (0.98 1.0 1.08 0.02) = 0.006% HA ALA 93 - HN THR 95 6.16 +/- 0.38 2.441% * 0.0211% (0.22 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - HN THR 95 8.45 +/- 0.64 0.299% * 0.0946% (1.00 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 95 13.26 +/- 4.11 0.117% * 0.0934% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 95 14.24 +/- 3.03 0.048% * 0.0946% (0.99 1.0 0.02 0.02) = 0.000% HB THR 39 - HN THR 95 14.91 +/- 3.20 0.025% * 0.0687% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 4.26, residual support = 14.5: * QG2 VAL 94 - HN THR 95 2.51 +/- 0.61 86.911% * 60.6757% (0.41 4.38 15.20) = 95.030% kept QD1 ILE 19 - HN THR 95 5.78 +/- 2.84 8.749% * 24.4570% (0.34 2.13 1.03) = 3.856% kept HG12 ILE 19 - HN THR 95 7.06 +/- 3.29 4.338% * 14.2456% (0.45 0.94 1.03) = 1.114% kept QG1 VAL 62 - HN THR 95 17.70 +/- 3.46 0.002% * 0.6217% (0.92 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.72, residual support = 18.8: * QG2 THR 95 - HN THR 95 2.65 +/- 0.67 98.932% * 52.3875% (0.60 3.73 18.95) = 99.060% kept HG LEU 74 - HN THR 95 8.57 +/- 2.41 1.034% * 47.5411% (0.95 2.15 0.02) = 0.940% kept QG2 THR 79 - HN THR 95 14.36 +/- 2.64 0.034% * 0.0714% (0.15 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 4.26, residual support = 18.9: * O HA THR 95 - HN THR 95 2.88 +/- 0.03 89.808% * 98.8781% (0.99 10.0 4.26 18.95) = 99.991% kept HA ILE 19 - HN THR 95 7.85 +/- 3.15 6.366% * 0.0757% (0.76 1.0 0.02 1.03) = 0.005% HA SER 69 - HN THR 95 8.65 +/- 3.06 3.741% * 0.0521% (0.52 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN THR 95 11.40 +/- 2.36 0.086% * 0.9940% (0.18 1.0 1.08 0.02) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 11 chemical-shift based assignments, quality = 0.946, support = 6.56, residual support = 14.5: HA VAL 73 - HN THR 95 5.88 +/- 2.70 83.443% * 87.7336% (0.95 6.62 14.62) = 98.899% kept HA ASN 89 - HN THR 95 11.40 +/- 2.36 7.206% * 11.1306% (0.74 1.08 0.02) = 1.084% kept HA SER 88 - HN THR 95 14.34 +/- 3.23 1.949% * 0.2567% (0.92 0.02 0.02) = 0.007% HA THR 24 - HN THR 95 19.86 +/- 3.17 1.878% * 0.1799% (0.64 0.02 0.02) = 0.005% HA LYS+ 66 - HN THR 95 14.05 +/- 3.31 1.905% * 0.1044% (0.37 0.02 0.02) = 0.003% HA THR 38 - HN THR 95 14.16 +/- 3.44 2.470% * 0.0550% (0.20 0.02 0.02) = 0.002% HA ALA 37 - HN THR 95 15.72 +/- 3.60 0.610% * 0.0948% (0.34 0.02 0.02) = 0.001% HA LYS+ 60 - HN THR 95 18.78 +/- 3.88 0.205% * 0.0773% (0.28 0.02 0.02) = 0.000% HA ASN 57 - HN THR 95 23.36 +/- 3.12 0.131% * 0.1044% (0.37 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 21.56 +/- 3.19 0.078% * 0.1686% (0.60 0.02 0.02) = 0.000% HA CYS 121 - HN THR 95 22.25 +/- 4.06 0.125% * 0.0948% (0.34 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 6 structures by 0.92 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 9 chemical-shift based assignments, quality = 0.698, support = 3.75, residual support = 6.95: HB3 LYS+ 72 - HN THR 95 6.66 +/- 1.71 33.213% * 68.8942% (0.83 4.33 4.62) = 69.920% kept HB VAL 73 - HN THR 95 7.30 +/- 3.00 36.340% * 21.0040% (0.45 2.46 14.62) = 23.323% kept HD3 LYS+ 72 - HN THR 95 7.27 +/- 1.94 26.610% * 8.2627% (0.20 2.19 4.62) = 6.718% kept HB2 PRO 104 - HN THR 95 13.64 +/- 3.16 2.202% * 0.3048% (0.80 0.02 0.02) = 0.021% HB2 LYS+ 66 - HN THR 95 15.07 +/- 3.22 0.798% * 0.3797% (0.99 0.02 0.02) = 0.009% HG3 PRO 112 - HN THR 95 18.51 +/- 4.13 0.387% * 0.3600% (0.94 0.02 0.02) = 0.004% HB3 PRO 59 - HN THR 95 19.20 +/- 4.12 0.216% * 0.3600% (0.94 0.02 0.02) = 0.002% HB2 PRO 59 - HN THR 95 19.13 +/- 4.06 0.200% * 0.3048% (0.80 0.02 0.02) = 0.002% HD3 LYS+ 117 - HN THR 95 23.30 +/- 3.75 0.034% * 0.1298% (0.34 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 2 structures by 0.38 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) kept Peak 113 (3.88, 7.75, 125.98 ppm): 24 chemical-shift based assignments, quality = 0.851, support = 1.0, residual support = 2.38: O HA VAL 125 - HN VAL 125 2.85 +/- 0.08 94.413% * 97.3451% (0.85 10.0 1.00 2.38) = 99.990% kept HA VAL 125 - HN SER 124 5.05 +/- 0.24 3.264% * 0.1852% (0.81 1.0 0.02 0.02) = 0.007% HB2 SER 85 - HN SER 124 14.02 +/- 4.81 0.776% * 0.1661% (0.73 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN VAL 125 13.37 +/- 5.43 0.961% * 0.0948% (0.41 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 124 12.15 +/- 4.81 0.147% * 0.0901% (0.39 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 124 14.28 +/- 3.66 0.063% * 0.1836% (0.80 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HN VAL 125 14.98 +/- 5.36 0.053% * 0.1746% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 125 13.70 +/- 4.89 0.045% * 0.1796% (0.79 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN SER 124 12.84 +/- 4.54 0.063% * 0.1123% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 124 12.92 +/- 3.85 0.036% * 0.1708% (0.75 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 124 14.06 +/- 3.92 0.027% * 0.1787% (0.78 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN VAL 125 14.62 +/- 4.63 0.034% * 0.1181% (0.52 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN VAL 125 15.36 +/- 4.62 0.017% * 0.1879% (0.82 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN VAL 125 16.59 +/- 3.88 0.010% * 0.1930% (0.84 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 124 13.19 +/- 4.04 0.052% * 0.0286% (0.12 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN VAL 125 14.46 +/- 4.74 0.032% * 0.0300% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 125 24.66 +/- 5.57 0.001% * 0.1385% (0.61 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 125 25.70 +/- 6.36 0.001% * 0.0737% (0.32 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 124 23.61 +/- 5.33 0.001% * 0.0433% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 124 25.33 +/- 3.98 0.000% * 0.1318% (0.58 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 125 23.82 +/- 5.94 0.001% * 0.0456% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 124 26.36 +/- 4.83 0.000% * 0.0701% (0.31 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 124 23.98 +/- 5.13 0.001% * 0.0286% (0.12 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 125 24.22 +/- 5.67 0.001% * 0.0300% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.64) kept Peak 117 (4.48, 7.77, 125.85 ppm): 26 chemical-shift based assignments, quality = 0.666, support = 1.0, residual support = 1.0: O HA CYS 123 - HN SER 124 2.31 +/- 0.04 98.864% * 97.0590% (0.67 10.0 1.00 1.00) = 99.998% kept HA CYS 123 - HN VAL 125 6.02 +/- 0.19 0.320% * 0.1837% (0.63 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN SER 124 11.01 +/- 5.04 0.229% * 0.1372% (0.47 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 125 12.16 +/- 5.74 0.184% * 0.1299% (0.45 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 15.45 +/- 5.80 0.235% * 0.0861% (0.30 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN SER 124 13.66 +/- 5.35 0.082% * 0.0827% (0.28 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 125 13.94 +/- 6.00 0.035% * 0.0783% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 125 13.70 +/- 4.89 0.012% * 0.1433% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 124 12.92 +/- 3.85 0.011% * 0.1514% (0.52 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 15.88 +/- 4.84 0.013% * 0.0910% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN SER 124 14.33 +/- 3.75 0.005% * 0.1087% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN SER 124 21.63 +/- 5.91 0.002% * 0.2293% (0.79 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 125 16.05 +/- 4.16 0.002% * 0.1029% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 125 22.02 +/- 6.30 0.001% * 0.2171% (0.74 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 124 19.42 +/- 4.31 0.001% * 0.1245% (0.43 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 125 19.38 +/- 5.09 0.001% * 0.1179% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 125 21.15 +/- 5.64 0.001% * 0.1207% (0.41 1.0 0.02 0.02) = 0.000% HA SER 77 - HN SER 124 23.88 +/- 5.97 0.000% * 0.1665% (0.57 1.0 0.02 0.02) = 0.000% HB THR 46 - HN VAL 125 25.06 +/- 7.01 0.001% * 0.0708% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 27.34 +/- 7.97 0.001% * 0.0454% (0.16 1.0 0.02 0.02) = 0.000% HA SER 77 - HN VAL 125 24.16 +/- 6.42 0.000% * 0.1576% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 124 21.49 +/- 4.10 0.000% * 0.1275% (0.44 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 27.43 +/- 8.25 0.000% * 0.0708% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 124 27.97 +/- 7.43 0.000% * 0.0748% (0.26 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 124 25.91 +/- 5.25 0.000% * 0.0748% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 28.02 +/- 6.48 0.000% * 0.0480% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.66, residual support = 17.3: * O HA ILE 19 - HN LYS+ 20 2.25 +/- 0.08 99.852% * 97.5671% (1.00 10.0 3.66 17.34) = 99.998% kept HA ASN 89 - HN LYS+ 20 8.67 +/- 1.66 0.078% * 2.2647% (0.18 1.0 2.62 1.86) = 0.002% HA THR 95 - HN LYS+ 20 9.92 +/- 2.72 0.056% * 0.0781% (0.80 1.0 0.02 0.28) = 0.000% HA SER 69 - HN LYS+ 20 11.16 +/- 1.70 0.014% * 0.0901% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.45, residual support = 17.3: * QG2 ILE 19 - HN LYS+ 20 3.34 +/- 0.67 100.000% *100.0000% (1.00 4.45 17.34) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.586, support = 4.58, residual support = 17.0: * QD1 ILE 19 - HN LYS+ 20 4.19 +/- 0.84 50.380% * 39.8227% (0.53 4.53 17.34) = 49.136% kept HG12 ILE 19 - HN LYS+ 20 4.46 +/- 0.97 38.545% * 51.8210% (0.65 4.79 17.34) = 48.920% kept QG2 VAL 94 - HN LYS+ 20 7.48 +/- 2.62 10.004% * 7.9258% (0.61 0.78 0.78) = 1.942% kept HG LEU 67 - HN LYS+ 20 11.78 +/- 2.68 0.752% * 0.0516% (0.15 0.02 0.02) = 0.001% QG1 VAL 62 - HN LYS+ 20 14.56 +/- 2.80 0.064% * 0.3337% (1.00 0.02 0.02) = 0.001% HG2 PRO 59 - HN LYS+ 20 14.28 +/- 4.26 0.255% * 0.0453% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 5.25, residual support = 30.9: O HB3 LYS+ 20 - HN LYS+ 20 3.35 +/- 0.50 37.304% * 35.3089% (0.41 10.0 5.29 31.31) = 54.796% kept O HB2 LYS+ 20 - HN LYS+ 20 3.35 +/- 0.40 39.590% * 15.0413% (0.17 10.0 5.08 31.31) = 24.773% kept * HG3 LYS+ 20 - HN LYS+ 20 4.07 +/- 0.78 18.846% * 22.7131% (0.96 1.0 5.48 31.31) = 17.807% kept HG13 ILE 19 - HN LYS+ 20 5.08 +/- 0.49 2.792% * 20.7967% (0.98 1.0 4.94 17.34) = 2.415% kept HG LEU 74 - HN LYS+ 20 7.44 +/- 1.65 0.847% * 5.8684% (0.56 1.0 2.43 9.32) = 0.207% QB ALA 91 - HN LYS+ 20 8.85 +/- 2.05 0.351% * 0.0717% (0.83 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN LYS+ 20 8.64 +/- 0.98 0.146% * 0.0829% (0.96 1.0 0.02 0.14) = 0.001% HB2 LEU 17 - HN LYS+ 20 9.18 +/- 0.97 0.109% * 0.0656% (0.76 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 20 12.99 +/- 1.89 0.012% * 0.0191% (0.22 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 20 17.43 +/- 2.76 0.003% * 0.0322% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 2.51, residual support = 1.86: HA ASN 89 - HN LYS+ 20 8.67 +/- 1.66 42.814% * 94.6257% (0.22 2.62 1.86) = 95.670% kept HA MET 97 - HN LYS+ 20 8.58 +/- 3.18 56.579% * 3.2175% (0.96 0.02 1.68) = 4.299% kept HA GLU- 107 - HN LYS+ 20 17.73 +/- 3.28 0.607% * 2.1568% (0.65 0.02 0.02) = 0.031% Distance limit 4.18 A violated in 18 structures by 2.52 A, eliminated. Peak unassigned. Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 4.46, residual support = 28.2: * HG2 LYS+ 20 - HN LYS+ 20 3.98 +/- 0.96 70.613% * 35.4735% (0.49 4.90 31.31) = 85.388% kept HG13 ILE 100 - HN LYS+ 20 7.09 +/- 2.65 9.819% * 29.6185% (1.00 2.00 11.07) = 9.913% kept HG LEU 74 - HN LYS+ 20 7.44 +/- 1.65 2.583% * 31.5983% (0.87 2.43 9.32) = 2.782% kept QG1 VAL 99 - HN LYS+ 20 6.77 +/- 2.21 16.985% * 3.3097% (0.76 0.29 4.29) = 1.916% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.07, residual support = 31.3: * O HA LYS+ 20 - HN LYS+ 20 2.87 +/- 0.05 99.616% * 94.7987% (1.00 10.0 4.07 31.31) = 99.982% kept HA ASN 89 - HN LYS+ 20 8.67 +/- 1.66 0.337% * 5.0170% (0.40 1.0 2.62 1.86) = 0.018% HA ASP- 36 - HN LYS+ 20 16.99 +/- 2.74 0.013% * 0.0759% (0.80 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN LYS+ 20 12.53 +/- 2.07 0.032% * 0.0293% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 20 19.71 +/- 4.32 0.003% * 0.0792% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.31, residual support = 4.83: * O HA PHE 21 - HN ARG+ 22 2.26 +/- 0.05 100.000% *100.0000% (0.92 10.0 1.31 4.83) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.909, support = 0.161, residual support = 0.02: HG LEU 74 - HN ARG+ 22 11.53 +/- 1.99 47.762% * 93.4328% (0.94 0.17 0.02) = 92.861% kept HB ILE 68 - HN ARG+ 22 11.39 +/- 2.42 52.238% * 6.5672% (0.57 0.02 0.02) = 7.139% kept Distance limit 4.57 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.832, support = 3.78, residual support = 9.9: QG2 ILE 29 - HN ARG+ 22 4.69 +/- 1.57 54.458% * 44.0153% (0.80 3.70 9.91) = 65.644% kept HG12 ILE 29 - HN ARG+ 22 5.95 +/- 1.43 23.725% * 52.6501% (0.90 3.95 9.91) = 34.209% kept QG2 VAL 99 - HN ARG+ 22 8.05 +/- 2.78 12.973% * 0.1802% (0.61 0.02 0.02) = 0.064% QG2 VAL 62 - HN ARG+ 22 11.60 +/- 3.20 5.170% * 0.2577% (0.87 0.02 0.02) = 0.036% HG LEU 74 - HN ARG+ 22 11.53 +/- 1.99 0.530% * 1.6954% (0.66 0.17 0.02) = 0.025% HG12 ILE 68 - HN ARG+ 22 10.91 +/- 3.30 1.635% * 0.2379% (0.80 0.02 0.02) = 0.011% QG1 VAL 105 - HN ARG+ 22 14.01 +/- 4.71 0.757% * 0.2965% (1.00 0.02 0.02) = 0.006% QD1 LEU 17 - HN ARG+ 22 12.29 +/- 1.91 0.410% * 0.2945% (0.99 0.02 0.02) = 0.003% QG2 VAL 73 - HN ARG+ 22 11.92 +/- 2.58 0.309% * 0.1682% (0.57 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN ARG+ 22 15.91 +/- 3.43 0.033% * 0.2041% (0.69 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 1 structures by 0.07 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 0.0588, residual support = 0.02: QD1 ILE 68 - HN ARG+ 22 9.23 +/- 2.75 22.899% * 9.7342% (0.92 0.02 0.02) = 21.253% kept HG3 LYS+ 66 - HN ARG+ 22 12.40 +/- 4.09 6.925% * 30.5253% (0.61 0.10 0.02) = 20.156% kept QG2 ILE 101 - HN ARG+ 22 9.81 +/- 3.33 23.321% * 6.3958% (0.61 0.02 0.02) = 14.222% kept HG LEU 67 - HN ARG+ 22 12.96 +/- 3.65 7.407% * 17.3586% (0.28 0.12 0.02) = 12.259% kept QG2 VAL 40 - HN ARG+ 22 11.75 +/- 3.11 11.097% * 10.5449% (1.00 0.02 0.02) = 11.157% kept QG2 ILE 48 - HN ARG+ 22 9.09 +/- 2.49 14.952% * 7.6572% (0.73 0.02 0.02) = 10.916% kept HG LEU 74 - HN ARG+ 22 11.53 +/- 1.99 5.469% * 14.5294% (0.16 0.17 0.02) = 7.576% kept HG2 PRO 59 - HN ARG+ 22 11.33 +/- 3.94 7.930% * 3.2547% (0.31 0.02 0.02) = 2.461% kept Distance limit 4.89 A violated in 10 structures by 1.12 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.42, residual support = 7.26: * O HA ARG+ 22 - HN ARG+ 22 2.87 +/- 0.04 100.000% *100.0000% (0.61 10.0 2.42 7.26) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.671, residual support = 0.649: HN ASP- 28 - HN ARG+ 22 6.28 +/- 2.11 77.456% * 95.0562% (1.00 0.67 0.65) = 99.753% kept HN VAL 99 - HN ARG+ 22 9.71 +/- 2.95 19.957% * 0.6291% (0.22 0.02 0.02) = 0.170% HN ASN 89 - HN ARG+ 22 14.11 +/- 2.76 1.666% * 2.2627% (0.80 0.02 0.02) = 0.051% HN ALA 91 - HN ARG+ 22 15.86 +/- 2.71 0.922% * 2.0519% (0.73 0.02 0.02) = 0.026% Distance limit 5.45 A violated in 9 structures by 1.30 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 139 (1.67, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.75, residual support = 7.26: * O HB3 ARG+ 22 - HN ARG+ 22 2.68 +/- 0.49 98.762% * 99.3440% (0.53 10.0 2.75 7.26) = 99.999% kept HB VAL 99 - HN ARG+ 22 9.50 +/- 3.13 1.027% * 0.0993% (0.53 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HN ARG+ 22 10.87 +/- 3.65 0.119% * 0.1145% (0.61 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 22 13.18 +/- 2.84 0.077% * 0.0993% (0.53 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 22 17.66 +/- 6.86 0.013% * 0.1851% (0.98 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ARG+ 22 18.42 +/- 3.10 0.003% * 0.1577% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 2.3, residual support = 6.42: * HG3 ARG+ 22 - HN ARG+ 22 3.82 +/- 0.97 77.247% * 57.5027% (0.45 2.49 7.26) = 88.153% kept HG3 LYS+ 20 - HN ARG+ 22 6.52 +/- 1.44 16.917% * 35.0748% (0.76 0.89 0.14) = 11.775% kept HG LEU 74 - HN ARG+ 22 11.53 +/- 1.99 0.364% * 5.3580% (0.61 0.17 0.02) = 0.039% QB ALA 103 - HN ARG+ 22 11.74 +/- 3.54 5.023% * 0.2859% (0.28 0.02 0.02) = 0.028% HG13 ILE 19 - HN ARG+ 22 10.52 +/- 1.00 0.320% * 0.5005% (0.49 0.02 0.02) = 0.003% HB2 LEU 17 - HN ARG+ 22 14.15 +/- 1.70 0.051% * 0.9923% (0.97 0.02 0.02) = 0.001% QB ALA 91 - HN ARG+ 22 13.04 +/- 2.21 0.077% * 0.2859% (0.28 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 3.73, residual support = 10.4: * O QB ALA 33 - HN ALA 33 2.12 +/- 0.14 97.483% * 76.6367% (1.00 10.0 3.72 10.37) = 99.416% kept HG3 LYS+ 32 - HN ALA 33 4.49 +/- 0.80 2.281% * 18.8874% (1.00 1.0 4.93 19.45) = 0.573% kept HG LEU 74 - HN ALA 33 11.55 +/- 3.96 0.184% * 4.3251% (1.00 1.0 1.13 0.33) = 0.011% QG2 THR 96 - HN ALA 33 11.21 +/- 3.54 0.040% * 0.0497% (0.65 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 16.34 +/- 4.45 0.008% * 0.0135% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 33 22.37 +/- 4.89 0.001% * 0.0741% (0.96 1.0 0.02 0.02) = 0.000% QG2 THR 61 - HN ALA 33 15.46 +/- 3.60 0.003% * 0.0135% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 4.04, residual support = 19.4: * O HA LYS+ 32 - HN ALA 33 2.41 +/- 0.11 99.713% * 99.2808% (0.96 10.0 4.04 19.45) = 100.000% kept HA VAL 73 - HN ALA 33 11.61 +/- 3.80 0.246% * 0.0608% (0.59 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 33 13.26 +/- 2.79 0.009% * 0.0661% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN ALA 33 16.24 +/- 4.44 0.006% * 0.1008% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 33 17.74 +/- 4.61 0.007% * 0.0665% (0.65 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 33 15.22 +/- 3.12 0.004% * 0.0892% (0.87 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN ALA 33 18.21 +/- 3.88 0.003% * 0.0950% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN ALA 33 13.99 +/- 2.97 0.005% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN ALA 33 15.40 +/- 3.08 0.003% * 0.0859% (0.83 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 33 17.40 +/- 4.45 0.003% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 18.66 +/- 3.99 0.001% * 0.0229% (0.22 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 23.15 +/- 4.82 0.000% * 0.0318% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 10 chemical-shift based assignments, quality = 0.674, support = 4.66, residual support = 19.2: * HB3 LYS+ 32 - HN ALA 33 3.60 +/- 0.50 64.065% * 69.9167% (0.73 4.80 19.45) = 87.622% kept HD3 LYS+ 32 - HN ALA 33 4.73 +/- 1.50 28.715% * 20.0702% (0.25 4.01 19.45) = 11.274% kept HB ILE 19 - HN ALA 33 7.86 +/- 2.33 6.632% * 8.4892% (0.92 0.46 0.02) = 1.101% kept HB3 LEU 90 - HN ALA 33 14.27 +/- 3.77 0.253% * 0.1650% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN ALA 33 16.77 +/- 4.71 0.051% * 0.3798% (0.94 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 33 11.32 +/- 1.80 0.138% * 0.1239% (0.31 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 33 13.37 +/- 3.19 0.040% * 0.3600% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 33 16.81 +/- 4.57 0.034% * 0.3353% (0.83 0.02 0.02) = 0.000% HB3 LEU 17 - HN ALA 33 13.00 +/- 2.96 0.061% * 0.0703% (0.17 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 33 16.75 +/- 2.67 0.010% * 0.0894% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 2.95, residual support = 10.4: * O HA ALA 33 - HN ALA 33 2.88 +/- 0.04 99.891% * 99.7774% (0.92 10.0 2.95 10.37) = 100.000% kept HA HIS+ 98 - HN ALA 33 14.12 +/- 3.64 0.044% * 0.1071% (0.99 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 15.52 +/- 4.03 0.035% * 0.0998% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 33 13.26 +/- 2.79 0.030% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.28, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 3.87, residual support = 19.0: * HG2 LYS+ 32 - HN ALA 33 4.47 +/- 0.57 82.425% * 72.1474% (0.65 3.94 19.45) = 97.902% kept HG LEU 74 - HN ALA 33 11.55 +/- 3.96 4.089% * 24.2601% (0.76 1.13 0.33) = 1.633% kept QG2 THR 46 - HN ALA 33 10.43 +/- 4.11 10.253% * 2.5732% (0.57 0.16 0.02) = 0.434% HB3 LEU 74 - HN ALA 33 11.94 +/- 3.95 3.217% * 0.5655% (1.00 0.02 0.33) = 0.030% HB2 LYS+ 55 - HN ALA 33 20.77 +/- 3.44 0.015% * 0.4538% (0.80 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 3.55, residual support = 14.3: * HN PHE 34 - HN ALA 33 4.40 +/- 0.15 89.515% * 97.4855% (0.49 3.55 14.32) = 99.872% kept HN SER 69 - HN ALA 33 11.11 +/- 3.91 5.963% * 1.0411% (0.92 0.02 0.02) = 0.071% HN THR 95 - HN ALA 33 10.44 +/- 3.50 4.426% * 1.1253% (1.00 0.02 0.02) = 0.057% HN VAL 62 - HN ALA 33 17.98 +/- 3.98 0.095% * 0.3481% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 153 (4.27, 8.29, 124.59 ppm): 16 chemical-shift based assignments, quality = 0.699, support = 3.48, residual support = 12.0: * O HA LEU 90 - HN ALA 91 2.19 +/- 0.02 65.757% * 35.9361% (0.52 10.0 4.28 15.86) = 54.190% kept O HA ALA 91 - HN ALA 91 2.52 +/- 0.28 31.471% * 63.4740% (0.91 10.0 2.53 7.41) = 45.809% kept HA PRO 104 - HN ALA 91 8.64 +/- 3.05 2.264% * 0.0111% (0.16 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 91 5.52 +/- 0.27 0.281% * 0.0561% (0.81 1.0 0.02 6.56) = 0.000% HA SER 85 - HN ALA 91 8.13 +/- 2.23 0.083% * 0.0633% (0.91 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 91 8.20 +/- 1.74 0.078% * 0.0414% (0.60 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ALA 91 10.10 +/- 2.78 0.030% * 0.0613% (0.88 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 12.38 +/- 3.36 0.013% * 0.0461% (0.66 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 11.17 +/- 2.81 0.013% * 0.0461% (0.66 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN ALA 91 13.02 +/- 3.16 0.009% * 0.0238% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 22.18 +/- 3.55 0.000% * 0.0622% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 16.76 +/- 3.46 0.001% * 0.0111% (0.16 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 22.79 +/- 4.23 0.000% * 0.0633% (0.91 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 27.11 +/- 3.53 0.000% * 0.0633% (0.91 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 26.91 +/- 4.25 0.000% * 0.0309% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 23.52 +/- 4.79 0.000% * 0.0098% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 11 chemical-shift based assignments, quality = 0.865, support = 3.13, residual support = 7.41: * O QB ALA 91 - HN ALA 91 2.80 +/- 0.36 93.597% * 99.3498% (0.86 10.0 3.13 7.41) = 99.998% kept HB2 LEU 17 - HN ALA 91 5.90 +/- 1.57 4.904% * 0.0262% (0.23 1.0 0.02 0.13) = 0.001% HG13 ILE 19 - HN ALA 91 9.17 +/- 2.10 0.249% * 0.0803% (0.70 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 91 9.19 +/- 3.02 0.362% * 0.0548% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ALA 91 11.31 +/- 2.66 0.245% * 0.0679% (0.59 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 91 12.11 +/- 3.17 0.487% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 91 11.32 +/- 2.11 0.081% * 0.0970% (0.84 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 91 11.89 +/- 2.32 0.054% * 0.0511% (0.44 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 91 15.74 +/- 3.54 0.015% * 0.0942% (0.82 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 91 16.93 +/- 2.99 0.006% * 0.0841% (0.73 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 17.61 +/- 2.36 0.003% * 0.0763% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 3.14, residual support = 14.8: * HB3 LEU 90 - HN ALA 91 4.25 +/- 0.31 75.910% * 76.5312% (0.84 3.24 15.86) = 93.261% kept HG LEU 17 - HN ALA 91 6.40 +/- 1.76 19.842% * 21.1053% (0.41 1.84 0.13) = 6.723% kept HB ILE 19 - HN ALA 91 9.70 +/- 2.07 2.445% * 0.2106% (0.38 0.02 0.02) = 0.008% QG2 VAL 80 - HN ALA 91 11.66 +/- 2.79 1.689% * 0.2493% (0.44 0.02 0.02) = 0.007% HG13 ILE 29 - HN ALA 91 17.55 +/- 2.76 0.039% * 0.5020% (0.90 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 18.82 +/- 3.99 0.038% * 0.5122% (0.91 0.02 0.02) = 0.000% HB3 LEU 23 - HN ALA 91 19.59 +/- 2.84 0.015% * 0.4278% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 91 22.33 +/- 5.52 0.014% * 0.1922% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 91 22.51 +/- 5.09 0.009% * 0.2695% (0.48 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 12 chemical-shift based assignments, quality = 0.253, support = 2.9, residual support = 14.8: * QD1 LEU 90 - HN ALA 91 4.64 +/- 0.74 25.598% * 52.2749% (0.31 3.06 15.86) = 49.068% kept QD2 LEU 90 - HN ALA 91 4.11 +/- 0.90 38.669% * 30.8665% (0.18 3.12 15.86) = 43.768% kept QD2 LEU 17 - HN ALA 91 5.68 +/- 1.91 18.096% * 8.1476% (0.25 0.59 0.13) = 5.407% kept QG1 VAL 94 - HN ALA 91 6.56 +/- 2.05 12.699% * 3.6306% (0.44 0.15 1.99) = 1.691% kept QG2 ILE 100 - HN ALA 91 11.06 +/- 2.92 3.148% * 0.3089% (0.28 0.02 0.02) = 0.036% HG LEU 74 - HN ALA 91 9.19 +/- 3.02 1.051% * 0.4002% (0.37 0.02 0.02) = 0.015% HB ILE 101 - HN ALA 91 12.42 +/- 2.73 0.161% * 0.7268% (0.66 0.02 0.02) = 0.004% HG3 LYS+ 113 - HN ALA 91 13.17 +/- 3.72 0.299% * 0.3756% (0.34 0.02 0.02) = 0.004% HG2 LYS+ 113 - HN ALA 91 13.11 +/- 3.64 0.149% * 0.5666% (0.52 0.02 0.02) = 0.003% HG2 LYS+ 117 - HN ALA 91 15.49 +/- 3.40 0.060% * 0.9659% (0.88 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN ALA 91 15.52 +/- 3.12 0.044% * 0.8682% (0.79 0.02 0.02) = 0.001% QD1 ILE 29 - HN ALA 91 15.09 +/- 1.95 0.026% * 0.8682% (0.79 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 158 (2.06, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 161 (4.79, 8.97, 124.78 ppm): 10 chemical-shift based assignments, quality = 0.115, support = 5.25, residual support = 47.2: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 85.010% * 88.1979% (0.11 5.29 47.57) = 99.206% kept HA LYS+ 113 - HN LEU 17 10.45 +/- 4.35 10.183% * 5.5040% (0.43 0.09 0.02) = 0.742% kept HA PRO 116 - HN LEU 17 11.86 +/- 2.75 2.653% * 1.0323% (0.35 0.02 0.02) = 0.036% HA ASP- 115 - HN LEU 17 12.97 +/- 3.19 0.569% * 0.8193% (0.28 0.02 0.02) = 0.006% HA ASN 89 - HN THR 96 13.55 +/- 2.21 1.115% * 0.3229% (0.11 0.02 0.02) = 0.005% HA LYS+ 113 - HN THR 96 17.79 +/- 4.04 0.145% * 1.2374% (0.42 0.02 0.02) = 0.002% HA GLU- 107 - HN LEU 17 15.71 +/- 2.86 0.171% * 0.5553% (0.19 0.02 0.02) = 0.001% HA PRO 116 - HN THR 96 21.37 +/- 3.54 0.076% * 0.9997% (0.34 0.02 0.02) = 0.001% HA ASP- 115 - HN THR 96 21.50 +/- 4.14 0.058% * 0.7934% (0.27 0.02 0.02) = 0.001% HA GLU- 107 - HN THR 96 21.58 +/- 3.02 0.021% * 0.5378% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 4 structures by 0.34 A, kept. Peak 162 (1.57, 8.97, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.453, support = 4.83, residual support = 65.9: HG LEU 17 - HN LEU 17 3.89 +/- 0.78 75.610% * 52.3016% (0.46 5.07 70.94) = 92.309% kept HB ILE 19 - HN LEU 17 7.16 +/- 2.04 9.805% * 23.2894% (0.45 2.27 5.45) = 5.330% kept HB ILE 19 - HN THR 96 9.04 +/- 3.42 5.253% * 15.1042% (0.44 1.52 3.95) = 1.852% kept HB3 LEU 90 - HN LEU 17 7.38 +/- 1.34 2.840% * 7.4602% (0.33 0.99 8.39) = 0.495% HB3 LYS+ 32 - HN THR 96 10.78 +/- 3.89 4.192% * 0.0824% (0.18 0.02 0.02) = 0.008% HB3 LYS+ 32 - HN LEU 17 10.95 +/- 2.84 1.115% * 0.0851% (0.19 0.02 0.02) = 0.002% HB3 LEU 90 - HN THR 96 14.16 +/- 3.31 0.324% * 0.1455% (0.32 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN THR 96 17.66 +/- 5.01 0.185% * 0.1964% (0.43 0.02 0.02) = 0.001% HG LEU 17 - HN THR 96 12.88 +/- 3.10 0.163% * 0.2000% (0.44 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN THR 96 17.78 +/- 5.19 0.132% * 0.2000% (0.44 0.02 0.02) = 0.001% HG13 ILE 29 - HN THR 96 14.75 +/- 3.41 0.097% * 0.1216% (0.27 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 17.40 +/- 3.79 0.114% * 0.0975% (0.22 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 17 14.66 +/- 2.25 0.047% * 0.1255% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 17 19.44 +/- 5.56 0.027% * 0.2028% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 19.46 +/- 5.41 0.024% * 0.2065% (0.46 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 16.12 +/- 2.85 0.023% * 0.1007% (0.22 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 17.50 +/- 2.90 0.030% * 0.0397% (0.09 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 17 16.33 +/- 2.33 0.021% * 0.0410% (0.09 0.02 0.02) = 0.000% Reference assignment not found: HB ILE 19 - HN ILE 19 Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.88, 8.97, 124.78 ppm): 8 chemical-shift based assignments, quality = 0.354, support = 3.93, residual support = 23.0: O HA THR 95 - HN THR 96 2.31 +/- 0.08 96.243% * 93.7674% (0.35 10.0 3.93 23.02) = 99.822% kept HA ASN 89 - HN LEU 17 4.66 +/- 0.92 2.828% * 5.6573% (0.08 1.0 5.29 47.57) = 0.177% HA SER 69 - HN THR 96 9.11 +/- 3.56 0.435% * 0.1081% (0.41 1.0 0.02 0.02) = 0.001% HA ILE 19 - HN LEU 17 6.82 +/- 1.05 0.249% * 0.1209% (0.46 1.0 0.02 5.45) = 0.000% HA ILE 19 - HN THR 96 9.20 +/- 3.29 0.222% * 0.1171% (0.44 1.0 0.02 3.95) = 0.000% HA THR 95 - HN LEU 17 12.42 +/- 2.66 0.013% * 0.0968% (0.37 1.0 0.02 0.02) = 0.000% HA SER 69 - HN LEU 17 14.92 +/- 2.50 0.004% * 0.1116% (0.42 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.005% * 0.0207% (0.08 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 19 - HN ILE 19 Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.97, 8.97, 124.78 ppm): 2 diagonal assignments: HN LEU 17 - HN LEU 17 (0.43) kept HN THR 96 - HN THR 96 (0.08) kept Reference assignment not found: HN ILE 19 - HN ILE 19 Peak 165 (0.88, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.226, support = 3.87, residual support = 9.14: HG LEU 74 - HN LEU 17 7.22 +/- 2.83 20.692% * 57.6886% (0.23 4.39 9.80) = 85.474% kept QD1 LEU 90 - HN LEU 17 6.98 +/- 1.69 14.639% * 8.6565% (0.21 0.75 8.39) = 9.074% kept HG LEU 74 - HN THR 96 10.09 +/- 2.36 1.735% * 22.0763% (0.23 1.73 0.02) = 2.742% kept HG13 ILE 68 - HN THR 96 9.33 +/- 2.84 8.195% * 2.1585% (0.15 0.25 0.02) = 1.267% kept HB ILE 101 - HN LEU 17 9.52 +/- 3.66 7.400% * 0.9039% (0.07 0.23 0.02) = 0.479% QG2 ILE 100 - HN LEU 17 8.29 +/- 3.33 13.331% * 0.2506% (0.22 0.02 0.02) = 0.239% QG1 VAL 80 - HN LEU 17 10.85 +/- 3.80 6.002% * 0.4618% (0.41 0.02 0.73) = 0.198% QG2 VAL 105 - HN LEU 17 9.21 +/- 2.75 7.751% * 0.2709% (0.24 0.02 0.02) = 0.150% QG2 VAL 87 - HN LEU 17 8.00 +/- 1.75 7.013% * 0.1932% (0.17 0.02 0.02) = 0.097% QG1 VAL 122 - HN LEU 17 13.03 +/- 3.26 1.682% * 0.5047% (0.45 0.02 0.02) = 0.061% QD1 LEU 67 - HN THR 96 10.45 +/- 2.90 3.735% * 0.2050% (0.18 0.02 0.02) = 0.055% QG1 VAL 40 - HN THR 96 12.31 +/- 3.40 1.559% * 0.4887% (0.43 0.02 0.02) = 0.055% HG13 ILE 68 - HN LEU 17 13.61 +/- 4.50 3.240% * 0.1756% (0.16 0.02 0.02) = 0.041% QG2 ILE 100 - HN THR 96 11.06 +/- 1.58 0.865% * 0.2427% (0.22 0.02 0.02) = 0.015% QG2 VAL 47 - HN THR 96 13.89 +/- 2.72 0.255% * 0.4975% (0.44 0.02 0.02) = 0.009% QG2 VAL 125 - HN LEU 17 14.23 +/- 4.99 0.194% * 0.5103% (0.45 0.02 0.02) = 0.007% QG2 VAL 122 - HN LEU 17 13.85 +/- 2.73 0.233% * 0.4123% (0.37 0.02 0.02) = 0.007% QG1 VAL 40 - HN LEU 17 15.24 +/- 3.23 0.127% * 0.5047% (0.45 0.02 0.02) = 0.005% QG2 VAL 47 - HN LEU 17 14.00 +/- 3.39 0.116% * 0.5137% (0.46 0.02 0.02) = 0.004% QD1 LEU 90 - HN THR 96 13.32 +/- 2.59 0.258% * 0.2235% (0.20 0.02 0.02) = 0.004% QG1 VAL 47 - HN THR 96 13.71 +/- 2.61 0.193% * 0.2427% (0.22 0.02 0.02) = 0.003% QG1 VAL 80 - HN THR 96 15.02 +/- 2.42 0.092% * 0.4472% (0.40 0.02 0.02) = 0.003% QG1 VAL 47 - HN LEU 17 13.79 +/- 3.52 0.141% * 0.2506% (0.22 0.02 0.02) = 0.003% QG2 VAL 125 - HN THR 96 18.60 +/- 5.64 0.046% * 0.4942% (0.44 0.02 0.02) = 0.002% QD1 LEU 67 - HN LEU 17 14.45 +/- 2.25 0.104% * 0.2117% (0.19 0.02 0.02) = 0.002% QG2 VAL 105 - HN THR 96 14.54 +/- 2.36 0.080% * 0.2623% (0.23 0.02 0.02) = 0.001% HB ILE 101 - HN THR 96 14.76 +/- 2.29 0.198% * 0.0769% (0.07 0.02 0.02) = 0.001% QG2 VAL 87 - HN THR 96 16.19 +/- 2.86 0.081% * 0.1871% (0.17 0.02 0.02) = 0.001% QG1 VAL 122 - HN THR 96 18.67 +/- 3.33 0.025% * 0.4887% (0.43 0.02 0.02) = 0.001% QG2 VAL 122 - HN THR 96 19.63 +/- 3.70 0.017% * 0.3993% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.25 A, kept. Peak 166 (1.12, 8.97, 124.78 ppm): 14 chemical-shift based assignments, quality = 0.442, support = 3.6, residual support = 11.7: QG2 THR 96 - HN THR 96 2.56 +/- 0.77 92.306% * 35.8715% (0.44 3.58 11.75) = 96.345% kept HG LEU 74 - HN LEU 17 7.22 +/- 2.83 2.615% * 45.3263% (0.46 4.39 9.80) = 3.449% kept HG LEU 74 - HN THR 96 10.09 +/- 2.36 0.371% * 17.3455% (0.44 1.73 0.02) = 0.187% QB ALA 33 - HN THR 96 10.94 +/- 3.78 3.732% * 0.1376% (0.30 0.02 0.02) = 0.015% QG2 THR 96 - HN LEU 17 11.94 +/- 3.15 0.257% * 0.2068% (0.46 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN THR 96 11.52 +/- 3.63 0.273% * 0.1376% (0.30 0.02 0.02) = 0.001% QB ALA 33 - HN LEU 17 11.26 +/- 3.18 0.212% * 0.1420% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN LEU 17 11.14 +/- 3.05 0.139% * 0.1420% (0.31 0.02 0.02) = 0.001% QG2 THR 61 - HN THR 96 16.48 +/- 3.62 0.034% * 0.1295% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LEU 17 16.41 +/- 3.79 0.013% * 0.1656% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 96 22.97 +/- 4.80 0.012% * 0.1603% (0.35 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 12.90 +/- 3.35 0.023% * 0.0516% (0.11 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 18.59 +/- 3.57 0.004% * 0.1338% (0.30 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 15.73 +/- 2.95 0.009% * 0.0499% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.69, 8.97, 124.78 ppm): 16 chemical-shift based assignments, quality = 0.444, support = 3.26, residual support = 6.47: QG2 VAL 94 - HN THR 96 4.56 +/- 0.77 38.539% * 19.0752% (0.44 3.48 8.98) = 45.739% kept QD1 ILE 19 - HN THR 96 6.73 +/- 3.51 21.923% * 14.7432% (0.44 2.71 3.95) = 20.110% kept HG12 ILE 19 - HN LEU 17 6.90 +/- 2.25 11.486% * 21.3309% (0.46 3.78 5.45) = 15.243% kept QD1 ILE 19 - HN LEU 17 6.47 +/- 1.79 8.129% * 20.1769% (0.45 3.60 5.45) = 10.205% kept HG12 ILE 19 - HN THR 96 8.61 +/- 3.81 5.191% * 14.4814% (0.44 2.65 3.95) = 4.677% kept QG2 VAL 94 - HN LEU 17 8.71 +/- 2.72 6.596% * 8.6784% (0.46 1.53 0.02) = 3.561% kept QG2 ILE 101 - HN LEU 17 8.00 +/- 2.87 7.383% * 1.0071% (0.14 0.58 0.02) = 0.463% HG LEU 67 - HN THR 96 12.34 +/- 3.22 0.262% * 0.0709% (0.29 0.02 0.02) = 0.001% HG2 PRO 59 - HN THR 96 18.43 +/- 4.91 0.163% * 0.0665% (0.27 0.02 0.02) = 0.001% QG2 ILE 101 - HN THR 96 12.72 +/- 1.83 0.120% * 0.0338% (0.14 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 96 17.52 +/- 3.39 0.034% * 0.0709% (0.29 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 13.75 +/- 2.40 0.093% * 0.0244% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 17 16.69 +/- 2.74 0.021% * 0.0732% (0.30 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 17 19.50 +/- 4.77 0.019% * 0.0686% (0.28 0.02 0.02) = 0.000% QG1 VAL 62 - HN LEU 17 19.22 +/- 2.78 0.012% * 0.0732% (0.30 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 15.69 +/- 2.12 0.030% * 0.0252% (0.10 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.42, support = 4.31, residual support = 55.0: HB2 GLU- 18 - HN LEU 17 5.89 +/- 0.70 39.443% * 71.8663% (0.42 4.50 58.54) = 93.975% kept HB2 GLU- 18 - HN THR 96 10.19 +/- 3.25 7.937% * 21.3579% (0.41 1.38 0.02) = 5.620% kept HB3 PRO 31 - HN LEU 17 10.28 +/- 3.22 9.184% * 0.3191% (0.42 0.02 0.02) = 0.097% HG2 PRO 86 - HN LEU 17 8.06 +/- 1.93 8.750% * 0.2642% (0.35 0.02 0.02) = 0.077% HG2 PRO 116 - HN LEU 17 10.86 +/- 3.01 6.185% * 0.3457% (0.46 0.02 0.02) = 0.071% HB VAL 105 - HN LEU 17 11.11 +/- 2.67 3.682% * 0.2998% (0.40 0.02 0.02) = 0.037% HG3 PRO 86 - HN LEU 17 8.16 +/- 1.98 9.061% * 0.0770% (0.10 0.02 0.02) = 0.023% HB3 GLU- 75 - HN THR 96 11.22 +/- 3.86 5.045% * 0.1303% (0.17 0.02 0.02) = 0.022% HB3 GLU- 75 - HN LEU 17 10.80 +/- 3.34 4.718% * 0.1345% (0.18 0.02 0.10) = 0.021% HB3 PRO 31 - HN THR 96 11.12 +/- 3.14 1.890% * 0.3090% (0.41 0.02 0.02) = 0.019% HB2 PRO 112 - HN LEU 17 11.89 +/- 3.51 1.531% * 0.3388% (0.45 0.02 0.02) = 0.017% HB3 PRO 112 - HN LEU 17 12.69 +/- 3.28 0.708% * 0.3449% (0.46 0.02 0.02) = 0.008% HB3 LYS+ 110 - HN LEU 17 13.13 +/- 3.13 0.582% * 0.1421% (0.19 0.02 0.02) = 0.003% HB2 LYS+ 44 - HN THR 96 15.05 +/- 2.21 0.215% * 0.3090% (0.41 0.02 0.02) = 0.002% HB2 LYS+ 44 - HN LEU 17 17.44 +/- 3.73 0.150% * 0.3191% (0.42 0.02 0.02) = 0.002% HB3 GLU- 45 - HN THR 96 16.55 +/- 4.03 0.195% * 0.2431% (0.32 0.02 0.02) = 0.002% HB3 GLU- 107 - HN LEU 17 16.57 +/- 2.68 0.174% * 0.1957% (0.26 0.02 0.02) = 0.001% HB VAL 105 - HN THR 96 17.38 +/- 2.65 0.079% * 0.2904% (0.38 0.02 0.02) = 0.001% HB2 PRO 112 - HN THR 96 19.46 +/- 4.06 0.062% * 0.3281% (0.43 0.02 0.02) = 0.001% HG2 GLU- 64 - HN THR 96 18.76 +/- 4.06 0.051% * 0.3230% (0.43 0.02 0.02) = 0.001% HB3 PRO 112 - HN THR 96 20.28 +/- 4.01 0.046% * 0.3340% (0.44 0.02 0.02) = 0.001% HG2 PRO 86 - HN THR 96 17.62 +/- 2.50 0.054% * 0.2558% (0.34 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 96 19.95 +/- 3.89 0.039% * 0.3347% (0.44 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LEU 17 19.19 +/- 4.15 0.044% * 0.2510% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 96 19.75 +/- 3.28 0.042% * 0.1376% (0.18 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LEU 17 22.23 +/- 3.80 0.015% * 0.3336% (0.44 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 96 17.57 +/- 2.72 0.058% * 0.0745% (0.10 0.02 0.02) = 0.000% HB3 GLU- 107 - HN THR 96 22.35 +/- 3.19 0.019% * 0.1895% (0.25 0.02 0.02) = 0.000% HB VAL 62 - HN THR 96 20.72 +/- 3.97 0.026% * 0.0745% (0.10 0.02 0.02) = 0.000% HB VAL 62 - HN LEU 17 22.51 +/- 3.38 0.013% * 0.0770% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.37 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 2.98, residual support = 9.91: HD2 PRO 52 - HN TRP 51 4.53 +/- 0.32 54.187% * 60.1663% (1.00 3.39 13.26) = 66.432% kept HA ILE 48 - HN TRP 51 5.17 +/- 1.57 42.267% * 38.9510% (0.99 2.19 3.28) = 33.547% kept HA SER 27 - HN TRP 51 9.59 +/- 2.97 3.519% * 0.2969% (0.83 0.02 0.02) = 0.021% HA ASN 89 - HN TRP 51 21.20 +/- 3.74 0.025% * 0.2496% (0.70 0.02 0.02) = 0.000% HA LYS+ 81 - HN TRP 51 26.67 +/- 3.99 0.002% * 0.3363% (0.94 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.16 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 62.9: * O HB2 TRP 51 - HN TRP 51 3.12 +/- 0.42 96.717% * 99.9556% (1.00 10.0 4.71 62.95) = 99.998% kept HA1 GLY 58 - HN TRP 51 8.72 +/- 2.16 3.283% * 0.0444% (0.44 1.0 0.02 2.42) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 4.22, residual support = 12.4: * T HN GLU- 50 - HN TRP 51 2.61 +/- 0.77 99.984% * 99.7182% (0.96 10.00 4.22 12.38) = 100.000% kept HN VAL 99 - HN TRP 51 16.52 +/- 3.54 0.010% * 0.0425% (0.41 1.00 0.02 0.02) = 0.000% HN GLY 114 - HN TRP 51 23.39 +/- 6.33 0.001% * 0.0896% (0.86 1.00 0.02 0.02) = 0.000% HN GLU- 109 - HN TRP 51 26.16 +/- 7.01 0.002% * 0.0503% (0.48 1.00 0.02 0.02) = 0.000% HN ASN 76 - HN TRP 51 22.64 +/- 4.06 0.001% * 0.0790% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 26.53 +/- 7.20 0.002% * 0.0204% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 4.83, residual support = 62.9: * O HA TRP 51 - HN TRP 51 2.90 +/- 0.04 97.583% * 99.3057% (1.00 10.0 4.83 62.95) = 99.999% kept HA LYS+ 60 - HN TRP 51 10.89 +/- 2.88 0.375% * 0.0829% (0.83 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN TRP 51 8.17 +/- 2.39 0.551% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN TRP 51 8.16 +/- 2.89 1.182% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN TRP 51 10.71 +/- 2.60 0.161% * 0.0917% (0.92 1.0 0.02 0.02) = 0.000% HA THR 24 - HN TRP 51 11.16 +/- 1.83 0.140% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN TRP 51 21.20 +/- 3.74 0.002% * 0.0753% (0.75 1.0 0.02 0.02) = 0.000% HA THR 38 - HN TRP 51 18.81 +/- 2.17 0.002% * 0.0721% (0.72 1.0 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 23.15 +/- 4.48 0.001% * 0.0829% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN TRP 51 20.64 +/- 2.44 0.001% * 0.0981% (0.98 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 21.51 +/- 2.73 0.001% * 0.0891% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN TRP 51 28.20 +/- 4.78 0.000% * 0.0307% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 3.45, residual support = 12.4: * HG3 GLU- 50 - HN TRP 51 4.23 +/- 1.01 94.016% * 98.4947% (0.86 3.45 12.38) = 99.975% kept HA1 GLY 58 - HN TRP 51 8.72 +/- 2.16 5.958% * 0.3879% (0.59 0.02 2.42) = 0.025% HB2 TYR 83 - HN TRP 51 22.44 +/- 3.90 0.012% * 0.5272% (0.80 0.02 0.02) = 0.000% HB2 CYS 121 - HN TRP 51 27.69 +/- 6.80 0.007% * 0.4259% (0.64 0.02 0.02) = 0.000% HB3 PRO 86 - HN TRP 51 25.56 +/- 4.10 0.008% * 0.1642% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 4.87, residual support = 62.9: * HE3 TRP 51 - HN TRP 51 4.19 +/- 1.00 100.000% *100.0000% (0.37 4.87 62.95) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.01 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.01, residual support = 62.9: O HB3 TRP 51 - HN TRP 51 2.70 +/- 0.54 99.995% * 99.9498% (1.00 10.0 3.01 62.95) = 100.000% kept HA THR 39 - HN TRP 51 16.71 +/- 2.37 0.003% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN TRP 51 21.20 +/- 3.74 0.002% * 0.0327% (0.33 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN TRP 51 Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.247, support = 3.26, residual support = 32.2: O HA HIS+ 98 - HN HIS+ 98 2.84 +/- 0.06 99.947% * 99.8764% (0.25 10.0 3.26 32.20) = 100.000% kept HA GLN 102 - HN HIS+ 98 12.58 +/- 1.70 0.028% * 0.0618% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 13.90 +/- 3.29 0.025% * 0.0618% (0.15 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA MET 97 - HN HIS+ 98 Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 3.5, residual support = 31.6: * O HB2 HIS+ 98 - HN HIS+ 98 3.01 +/- 0.53 66.312% * 94.0608% (0.80 10.0 3.54 32.20) = 97.074% kept HG3 MET 97 - HN HIS+ 98 3.63 +/- 0.94 32.382% * 5.8021% (0.41 1.0 2.40 12.21) = 2.924% kept HA1 GLY 58 - HN HIS+ 98 15.51 +/- 4.82 0.629% * 0.0799% (0.68 1.0 0.02 0.02) = 0.001% HE3 LYS+ 60 - HN HIS+ 98 14.28 +/- 5.11 0.677% * 0.0572% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.918, support = 3.99, residual support = 12.2: * HB3 MET 97 - HN HIS+ 98 3.67 +/- 0.53 92.219% * 97.8571% (0.92 4.00 12.21) = 99.969% kept HB3 ARG+ 22 - HN HIS+ 98 10.94 +/- 4.61 3.678% * 0.5121% (0.96 0.02 0.02) = 0.021% HB ILE 100 - HN HIS+ 98 8.45 +/- 1.64 1.557% * 0.2379% (0.45 0.02 2.54) = 0.004% HB2 LEU 67 - HN HIS+ 98 12.46 +/- 3.37 1.427% * 0.2379% (0.45 0.02 0.02) = 0.004% HG12 ILE 101 - HN HIS+ 98 10.89 +/- 1.41 0.339% * 0.2379% (0.45 0.02 0.13) = 0.001% HG LEU 23 - HN HIS+ 98 13.56 +/- 3.67 0.230% * 0.2792% (0.52 0.02 0.02) = 0.001% HB3 MET 126 - HN HIS+ 98 17.44 +/- 8.76 0.224% * 0.1475% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 98 16.65 +/- 5.90 0.310% * 0.1050% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN HIS+ 98 17.36 +/- 2.88 0.015% * 0.3853% (0.72 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 0.02, residual support = 0.696: * T HN ILE 68 - HN HIS+ 98 11.03 +/- 2.93 83.195% * 92.8709% (0.94 10.00 0.02 0.71) = 98.473% kept HN ASP- 36 - HN HIS+ 98 18.27 +/- 4.79 16.805% * 7.1291% (0.72 1.00 0.02 0.02) = 1.527% kept Distance limit 5.41 A violated in 18 structures by 5.23 A, eliminated. Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.68, residual support = 32.2: * O HB3 HIS+ 98 - HN HIS+ 98 2.68 +/- 0.54 99.551% * 99.3471% (0.76 10.0 3.68 32.20) = 100.000% kept HD2 ARG+ 53 - HN HIS+ 98 19.49 +/- 4.87 0.233% * 0.0633% (0.48 1.0 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN HIS+ 98 12.99 +/- 2.72 0.067% * 0.1288% (0.99 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 15.51 +/- 4.82 0.103% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HN HIS+ 98 15.88 +/- 4.51 0.044% * 0.0443% (0.34 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN HIS+ 98 21.69 +/- 3.95 0.001% * 0.1230% (0.94 1.0 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN HIS+ 98 23.46 +/- 4.28 0.001% * 0.1297% (0.99 1.0 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN HIS+ 98 24.91 +/- 2.78 0.000% * 0.1297% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 2.31, residual support = 12.2: O HA MET 97 - HN HIS+ 98 2.55 +/- 0.23 99.982% * 99.5631% (0.48 10.0 2.31 12.21) = 100.000% kept HA LYS+ 113 - HN HIS+ 98 16.46 +/- 4.23 0.009% * 0.1076% (0.52 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN HIS+ 98 13.54 +/- 2.13 0.006% * 0.0482% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN HIS+ 98 20.65 +/- 4.04 0.001% * 0.1774% (0.86 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 98 20.29 +/- 2.63 0.001% * 0.0631% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 98 20.43 +/- 3.07 0.001% * 0.0405% (0.20 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA HIS+ 98 - HN HIS+ 98 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (0.70, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.829, support = 1.1, residual support = 0.884: QD1 ILE 19 - HN HIS+ 98 6.97 +/- 3.36 34.478% * 36.0369% (0.86 1.00 0.96) = 70.945% kept HG12 ILE 19 - HN HIS+ 98 8.94 +/- 3.30 6.555% * 56.4119% (0.76 1.78 0.96) = 21.114% kept QG2 VAL 94 - HN HIS+ 98 7.44 +/- 1.71 26.999% * 4.5579% (0.80 0.14 0.02) = 7.026% kept HG LEU 67 - HN HIS+ 98 12.26 +/- 3.70 8.357% * 0.7986% (0.96 0.02 0.02) = 0.381% HG2 PRO 59 - HN HIS+ 98 14.97 +/- 5.21 6.559% * 0.7828% (0.94 0.02 0.02) = 0.293% QG2 VAL 40 - HN HIS+ 98 11.98 +/- 3.94 9.366% * 0.1449% (0.17 0.02 0.02) = 0.078% QG2 ILE 101 - HN HIS+ 98 10.06 +/- 1.33 1.749% * 0.5684% (0.68 0.02 0.13) = 0.057% QG2 ILE 48 - HN HIS+ 98 11.48 +/- 2.59 2.050% * 0.4685% (0.56 0.02 0.02) = 0.055% QG1 VAL 62 - HN HIS+ 98 14.94 +/- 3.92 3.887% * 0.2301% (0.28 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 2 structures by 0.25 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.685, support = 3.0, residual support = 11.7: O HA THR 96 - HN THR 96 2.81 +/- 0.08 44.649% * 59.8318% (0.80 10.0 2.68 11.75) = 58.814% kept * O HB THR 96 - HN THR 96 2.82 +/- 0.43 48.206% * 38.7055% (0.52 10.0 3.45 11.75) = 41.079% kept HA ASN 89 - HN LEU 17 4.66 +/- 0.92 4.308% * 1.1209% (0.06 1.0 5.29 47.57) = 0.106% HA LEU 74 - HN LEU 17 8.22 +/- 3.13 1.725% * 0.0025% (0.03 1.0 0.02 9.80) = 0.000% HA LEU 74 - HN THR 96 9.98 +/- 2.77 0.062% * 0.0339% (0.45 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN THR 96 14.40 +/- 5.03 0.027% * 0.0593% (0.79 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 96 14.06 +/- 4.78 0.032% * 0.0303% (0.41 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 7.42 +/- 2.22 0.546% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.007% * 0.0566% (0.76 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 11.44 +/- 2.97 0.324% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 96 14.36 +/- 2.08 0.004% * 0.0505% (0.68 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 17 14.68 +/- 3.94 0.046% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 13.85 +/- 3.43 0.026% * 0.0029% (0.04 1.0 0.02 0.02) = 0.000% HA THR 96 - HN LEU 17 12.90 +/- 2.66 0.009% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 96 16.57 +/- 2.44 0.003% * 0.0118% (0.16 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 14.35 +/- 3.21 0.006% * 0.0044% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 96 17.26 +/- 2.19 0.001% * 0.0161% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LEU 17 13.95 +/- 3.69 0.008% * 0.0023% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 17 16.10 +/- 3.11 0.007% * 0.0015% (0.02 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 96 22.84 +/- 4.76 0.000% * 0.0268% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 17 16.43 +/- 3.42 0.002% * 0.0038% (0.05 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 20.18 +/- 3.76 0.001% * 0.0092% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN THR 96 23.70 +/- 4.10 0.000% * 0.0204% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 17 18.43 +/- 2.72 0.001% * 0.0012% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 1 diagonal assignment: * HN THR 96 - HN THR 96 (0.64) kept Peak 188 (1.08, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 4.79, residual support = 22.8: * QG2 THR 95 - HN THR 96 3.51 +/- 0.72 82.193% * 70.2026% (0.79 4.81 23.02) = 98.321% kept HG LEU 74 - HN LEU 17 7.22 +/- 2.83 15.538% * 4.7025% (0.06 4.39 9.80) = 1.245% kept HG LEU 74 - HN THR 96 10.09 +/- 2.36 1.024% * 24.8314% (0.78 1.73 0.02) = 0.433% QG2 THR 95 - HN LEU 17 10.73 +/- 2.53 0.967% * 0.0218% (0.06 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 15.73 +/- 2.95 0.045% * 0.1666% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 16.48 +/- 3.62 0.063% * 0.0582% (0.16 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 12.90 +/- 3.35 0.160% * 0.0125% (0.03 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 18.59 +/- 3.57 0.010% * 0.0044% (0.01 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.802, support = 3.93, residual support = 23.0: * O HA THR 95 - HN THR 96 2.31 +/- 0.08 96.243% * 99.4649% (0.80 10.0 3.93 23.02) = 99.989% kept HA ASN 89 - HN LEU 17 4.66 +/- 0.92 2.828% * 0.3632% (0.01 1.0 5.29 47.57) = 0.011% HA SER 69 - HN THR 96 9.11 +/- 3.56 0.435% * 0.0563% (0.45 1.0 0.02 0.02) = 0.000% HA ILE 19 - HN THR 96 9.20 +/- 3.29 0.222% * 0.0796% (0.64 1.0 0.02 3.95) = 0.000% HA ILE 19 - HN LEU 17 6.82 +/- 1.05 0.249% * 0.0060% (0.05 1.0 0.02 5.45) = 0.000% HA THR 95 - HN LEU 17 12.42 +/- 2.66 0.013% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.005% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA SER 69 - HN LEU 17 14.92 +/- 2.50 0.004% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 18 chemical-shift based assignments, quality = 0.365, support = 3.14, residual support = 6.9: * QG2 VAL 94 - HN THR 96 4.56 +/- 0.77 32.095% * 34.0007% (0.36 3.48 8.98) = 59.393% kept QD1 ILE 19 - HN THR 96 6.73 +/- 3.51 18.741% * 31.1141% (0.42 2.71 3.95) = 31.737% kept HG12 ILE 19 - HN THR 96 8.61 +/- 3.81 3.373% * 23.7222% (0.33 2.65 3.95) = 4.355% kept HG12 ILE 19 - HN LEU 17 6.90 +/- 2.25 10.788% * 2.5323% (0.02 3.78 5.45) = 1.487% kept QD1 ILE 68 - HN THR 96 7.57 +/- 2.71 13.834% * 1.5631% (0.20 0.29 0.02) = 1.177% kept QD1 ILE 19 - HN LEU 17 6.47 +/- 1.79 6.590% * 3.0859% (0.03 3.60 5.45) = 1.107% kept QG2 VAL 94 - HN LEU 17 8.71 +/- 2.72 6.295% * 1.1210% (0.03 1.53 0.02) = 0.384% QG2 ILE 101 - HN LEU 17 8.00 +/- 2.87 7.017% * 0.9073% (0.06 0.58 0.02) = 0.347% HG LEU 67 - HN THR 96 12.34 +/- 3.22 0.188% * 0.4121% (0.76 0.02 0.02) = 0.004% HG2 PRO 59 - HN THR 96 18.43 +/- 4.91 0.138% * 0.4204% (0.77 0.02 0.02) = 0.003% QG2 VAL 40 - HN THR 96 12.03 +/- 2.92 0.243% * 0.1953% (0.36 0.02 0.02) = 0.003% QG2 ILE 101 - HN THR 96 12.72 +/- 1.83 0.100% * 0.4204% (0.77 0.02 0.02) = 0.002% QG2 ILE 48 - HN THR 96 13.75 +/- 2.40 0.061% * 0.3907% (0.72 0.02 0.02) = 0.001% QG2 VAL 40 - HN LEU 17 14.66 +/- 3.67 0.230% * 0.0146% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HN LEU 17 11.25 +/- 3.46 0.256% * 0.0081% (0.01 0.02 0.02) = 0.000% QG2 ILE 48 - HN LEU 17 15.69 +/- 2.12 0.020% * 0.0292% (0.05 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 17 16.69 +/- 2.74 0.015% * 0.0308% (0.06 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 17 19.50 +/- 4.77 0.015% * 0.0315% (0.06 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 18 chemical-shift based assignments, quality = 0.766, support = 2.93, residual support = 4.53: * HB3 MET 97 - HN THR 96 5.84 +/- 0.71 44.837% * 94.6602% (0.77 2.95 4.57) = 98.939% kept HG3 ARG+ 84 - HN LEU 17 10.53 +/- 3.93 16.960% * 2.5735% (0.05 1.29 0.17) = 1.017% kept HB3 ARG+ 22 - HN THR 96 14.90 +/- 4.06 0.565% * 0.6586% (0.79 0.02 0.02) = 0.009% HB2 LEU 67 - HN THR 96 12.91 +/- 3.15 1.450% * 0.2494% (0.30 0.02 0.02) = 0.008% HB ILE 100 - HN LEU 17 9.36 +/- 3.88 15.909% * 0.0187% (0.02 0.02 0.02) = 0.007% HG12 ILE 101 - HN LEU 17 10.46 +/- 3.75 9.685% * 0.0187% (0.02 0.02 0.02) = 0.004% HB ILE 100 - HN THR 96 12.98 +/- 1.84 0.464% * 0.2494% (0.30 0.02 0.02) = 0.003% HG12 ILE 101 - HN THR 96 14.41 +/- 2.51 0.386% * 0.2494% (0.30 0.02 0.02) = 0.002% HB3 MET 126 - HN LEU 17 13.95 +/- 7.86 5.596% * 0.0170% (0.02 0.02 0.02) = 0.002% HB3 MET 97 - HN LEU 17 11.74 +/- 3.27 1.825% * 0.0480% (0.06 0.02 0.02) = 0.002% HB3 MET 126 - HN THR 96 19.37 +/- 8.35 0.296% * 0.2267% (0.27 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN THR 96 16.87 +/- 4.70 0.499% * 0.1025% (0.12 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN THR 96 17.74 +/- 2.91 0.091% * 0.5321% (0.64 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN LEU 17 13.30 +/- 2.44 0.869% * 0.0493% (0.06 0.02 0.02) = 0.001% HG LEU 23 - HN THR 96 17.34 +/- 3.30 0.102% * 0.2979% (0.36 0.02 0.02) = 0.001% HG LEU 23 - HN LEU 17 15.73 +/- 2.66 0.123% * 0.0223% (0.03 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 17 17.16 +/- 3.13 0.116% * 0.0187% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 17 15.33 +/- 3.63 0.227% * 0.0077% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.19 A, kept. Peak 192 (8.48, 8.96, 124.52 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 8.01, residual support = 58.5: * HN GLU- 18 - HN LEU 17 4.27 +/- 0.18 82.568% * 99.4888% (0.90 8.01 58.54) = 99.968% kept HN GLY 92 - HN LEU 17 7.26 +/- 1.77 12.652% * 0.1804% (0.66 0.02 0.02) = 0.028% HN LYS+ 113 - HN LEU 17 10.93 +/- 3.60 2.487% * 0.0847% (0.31 0.02 0.02) = 0.003% HN GLU- 18 - HN THR 96 10.88 +/- 2.95 1.647% * 0.0490% (0.18 0.02 0.02) = 0.001% HN GLU- 107 - HN LEU 17 14.13 +/- 2.68 0.244% * 0.1209% (0.44 0.02 0.02) = 0.000% HN GLY 92 - HN THR 96 11.14 +/- 1.15 0.349% * 0.0356% (0.13 0.02 0.02) = 0.000% HN LYS+ 113 - HN THR 96 18.39 +/- 3.75 0.041% * 0.0167% (0.06 0.02 0.02) = 0.000% HN GLU- 107 - HN THR 96 20.52 +/- 3.03 0.012% * 0.0239% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 194 (8.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 195 (1.34, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 5.81, residual support = 58.0: * O HA LEU 17 - HN GLU- 18 2.23 +/- 0.09 77.242% * 81.6535% (0.70 10.0 5.74 58.54) = 94.182% kept HA ASN 89 - HN GLU- 18 4.36 +/- 2.07 21.517% * 18.1053% (0.44 1.0 7.01 49.17) = 5.817% kept HA VAL 73 - HN GLU- 18 7.34 +/- 2.13 1.229% * 0.0221% (0.19 1.0 0.02 0.63) = 0.000% HA THR 79 - HN GLU- 18 15.18 +/- 3.07 0.002% * 0.0786% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 18 16.20 +/- 2.90 0.001% * 0.0719% (0.61 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 107 11.71 +/- 1.71 0.005% * 0.0116% (0.10 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 14.14 +/- 2.58 0.002% * 0.0183% (0.16 1.0 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 107 20.18 +/- 5.11 0.001% * 0.0176% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 17.22 +/- 3.85 0.002% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 107 22.07 +/- 4.96 0.000% * 0.0161% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 8 chemical-shift based assignments, quality = 0.451, support = 0.377, residual support = 7.93: HB VAL 94 - HN GLU- 18 7.85 +/- 3.04 65.830% * 82.3869% (0.45 0.38 8.06) = 98.273% kept HB2 ARG+ 84 - HN GLU- 18 11.18 +/- 2.26 23.109% * 3.4006% (0.36 0.02 0.02) = 1.424% kept HB2 ARG+ 84 - HN GLU- 107 15.18 +/- 3.56 7.599% * 0.7618% (0.08 0.02 0.02) = 0.105% HB3 GLU- 50 - HN GLU- 18 20.12 +/- 3.83 0.813% * 6.8024% (0.72 0.02 0.02) = 0.100% HB ILE 48 - HN GLU- 18 17.48 +/- 1.86 1.085% * 3.4006% (0.36 0.02 0.02) = 0.067% HB VAL 94 - HN GLU- 107 18.25 +/- 3.76 0.899% * 0.9620% (0.10 0.02 0.02) = 0.016% HB3 GLU- 50 - HN GLU- 107 26.02 +/- 7.07 0.482% * 1.5239% (0.16 0.02 0.02) = 0.013% HB ILE 48 - HN GLU- 107 24.93 +/- 3.99 0.182% * 0.7618% (0.08 0.02 0.02) = 0.003% Distance limit 4.81 A violated in 14 structures by 2.36 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.403, support = 4.59, residual support = 36.4: * QD1 LEU 17 - HN GLU- 18 4.28 +/- 0.69 25.650% * 25.0207% (0.27 4.49 58.54) = 44.562% kept HG LEU 74 - HN GLU- 18 6.66 +/- 2.92 10.487% * 57.4535% (0.48 5.93 24.37) = 41.835% kept QG2 VAL 73 - HN GLU- 18 6.29 +/- 2.32 14.760% * 11.2474% (0.70 0.79 0.63) = 11.527% kept QG1 VAL 105 - HN GLU- 107 4.63 +/- 0.74 18.183% * 0.8860% (0.06 0.78 0.02) = 1.119% kept QG2 VAL 105 - HN GLU- 107 5.95 +/- 0.70 3.811% * 3.0189% (0.13 1.14 0.02) = 0.799% kept QG2 VAL 99 - HN GLU- 18 8.96 +/- 3.01 5.100% * 0.2728% (0.67 0.02 0.02) = 0.097% QG1 VAL 122 - HN GLU- 107 7.47 +/- 3.50 15.777% * 0.0163% (0.04 0.02 0.02) = 0.018% QG2 VAL 105 - HN GLU- 18 9.30 +/- 2.32 0.829% * 0.2371% (0.58 0.02 0.02) = 0.014% QG2 VAL 87 - HN GLU- 18 8.90 +/- 1.66 0.428% * 0.2833% (0.70 0.02 0.02) = 0.008% QG1 VAL 105 - HN GLU- 18 10.52 +/- 2.24 0.694% * 0.1008% (0.25 0.02 0.02) = 0.005% QG1 VAL 80 - HN GLU- 107 14.80 +/- 4.54 2.412% * 0.0250% (0.06 0.02 0.02) = 0.004% HG13 ILE 68 - HN GLU- 18 12.24 +/- 3.85 0.191% * 0.2929% (0.72 0.02 0.02) = 0.004% QG2 VAL 73 - HN GLU- 107 13.34 +/- 3.49 0.616% * 0.0635% (0.16 0.02 0.02) = 0.003% QG1 VAL 80 - HN GLU- 18 11.33 +/- 3.26 0.275% * 0.1114% (0.27 0.02 0.02) = 0.002% QG2 VAL 87 - HN GLU- 107 10.94 +/- 2.82 0.297% * 0.0635% (0.16 0.02 0.02) = 0.001% QG1 VAL 47 - HN GLU- 18 13.39 +/- 3.00 0.050% * 0.2496% (0.61 0.02 0.02) = 0.001% QD1 LEU 67 - HN GLU- 18 13.57 +/- 1.98 0.038% * 0.2728% (0.67 0.02 0.02) = 0.001% QG1 VAL 122 - HN GLU- 18 13.16 +/- 2.68 0.084% * 0.0727% (0.18 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 107 12.57 +/- 2.72 0.242% * 0.0250% (0.06 0.02 0.02) = 0.000% QG2 VAL 99 - HN GLU- 107 14.37 +/- 3.07 0.054% * 0.0611% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 15.98 +/- 2.87 0.014% * 0.0434% (0.11 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 107 19.44 +/- 4.46 0.004% * 0.0559% (0.14 0.02 0.02) = 0.000% HG13 ILE 68 - HN GLU- 107 21.92 +/- 3.25 0.002% * 0.0656% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 107 21.19 +/- 3.25 0.002% * 0.0611% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.247, support = 6.25, residual support = 49.8: * O HB2 GLU- 18 - HN GLU- 18 3.84 +/- 0.35 55.860% * 89.8370% (0.25 10.0 6.30 50.35) = 98.699% kept HB2 LYS+ 108 - HN GLU- 107 5.66 +/- 0.60 7.002% * 8.9771% (0.18 1.0 2.76 7.50) = 1.236% kept HG3 PRO 104 - HN GLU- 18 7.07 +/- 2.46 14.845% * 0.1883% (0.52 1.0 0.02 0.72) = 0.055% HB VAL 122 - HN GLU- 107 9.64 +/- 4.68 9.784% * 0.0114% (0.03 1.0 0.02 0.02) = 0.002% HB VAL 105 - HN GLU- 107 6.57 +/- 0.83 3.521% * 0.0245% (0.07 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 107 6.79 +/- 1.60 5.755% * 0.0129% (0.04 1.0 0.02 0.20) = 0.001% HB VAL 105 - HN GLU- 18 11.16 +/- 2.80 0.642% * 0.1092% (0.30 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 18 9.20 +/- 1.52 0.439% * 0.1417% (0.39 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 18 10.54 +/- 2.65 0.810% * 0.0499% (0.14 1.0 0.02 0.28) = 0.001% HG2 PRO 116 - HN GLU- 18 11.75 +/- 2.59 0.593% * 0.0449% (0.12 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN GLU- 107 9.65 +/- 1.23 0.292% * 0.0422% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 12.85 +/- 3.13 0.283% * 0.0317% (0.09 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 18 17.87 +/- 2.79 0.010% * 0.2904% (0.80 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 18 16.26 +/- 2.28 0.020% * 0.0576% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 18 16.41 +/- 3.02 0.021% * 0.0510% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 13.11 +/- 2.69 0.077% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 14.79 +/- 2.47 0.024% * 0.0201% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 21.41 +/- 3.53 0.004% * 0.0726% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 18.48 +/- 4.27 0.018% * 0.0112% (0.03 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 28.45 +/- 3.98 0.000% * 0.0163% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.466, support = 6.15, residual support = 54.7: HG LEU 17 - HN GLU- 18 4.58 +/- 0.74 24.281% * 47.2175% (0.61 6.25 58.54) = 54.686% kept * HB3 LEU 17 - HN GLU- 18 3.93 +/- 0.50 45.729% * 17.4772% (0.22 6.35 58.54) = 38.121% kept HB ILE 19 - HN GLU- 18 6.00 +/- 0.81 4.360% * 34.3590% (0.64 4.34 5.11) = 7.146% kept HB3 LEU 90 - HN GLU- 18 6.84 +/- 2.14 7.631% * 0.0550% (0.22 0.02 0.30) = 0.020% HD3 LYS+ 32 - HN GLU- 18 10.30 +/- 3.26 3.162% * 0.0742% (0.30 0.02 0.02) = 0.011% HB3 LYS+ 32 - HN GLU- 18 9.62 +/- 2.64 1.264% * 0.1716% (0.70 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN GLU- 107 6.70 +/- 1.92 6.441% * 0.0078% (0.03 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN GLU- 107 6.90 +/- 1.89 5.806% * 0.0068% (0.03 0.02 0.02) = 0.002% HB3 LEU 17 - HN GLU- 107 13.39 +/- 3.03 0.763% * 0.0123% (0.05 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 107 13.90 +/- 3.22 0.283% * 0.0123% (0.05 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 107 14.39 +/- 2.98 0.081% * 0.0339% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 18 19.08 +/- 5.11 0.011% * 0.1652% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 18 13.25 +/- 1.98 0.052% * 0.0305% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 18 19.14 +/- 4.74 0.012% * 0.1359% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 18 13.23 +/- 1.69 0.044% * 0.0346% (0.14 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 18 13.70 +/- 2.01 0.039% * 0.0392% (0.16 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 107 16.92 +/- 2.75 0.016% * 0.0355% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 107 19.53 +/- 3.84 0.010% * 0.0384% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 20.27 +/- 3.67 0.006% * 0.0166% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 107 25.70 +/- 6.23 0.002% * 0.0370% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 25.80 +/- 6.13 0.002% * 0.0304% (0.12 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 21.54 +/- 4.69 0.006% * 0.0088% (0.04 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 14 chemical-shift based assignments, quality = 0.718, support = 6.63, residual support = 51.8: * HB2 LEU 17 - HN GLU- 18 3.88 +/- 0.57 46.827% * 54.5248% (0.77 6.94 58.54) = 82.679% kept HG LEU 74 - HN GLU- 18 6.66 +/- 2.92 14.093% * 29.2051% (0.49 5.93 24.37) = 13.328% kept HG13 ILE 19 - HN GLU- 18 5.85 +/- 1.31 6.519% * 12.9341% (0.39 3.26 5.11) = 2.730% kept QB ALA 103 - HN GLU- 18 6.45 +/- 2.29 10.453% * 2.1069% (0.22 0.93 0.69) = 0.713% kept QB ALA 91 - HN GLU- 18 5.71 +/- 2.08 18.716% * 0.8921% (0.22 0.39 0.12) = 0.541% kept HG3 LYS+ 20 - HN GLU- 18 7.69 +/- 1.37 1.782% * 0.1244% (0.61 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN GLU- 18 13.18 +/- 2.08 0.095% * 0.0730% (0.36 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 107 8.85 +/- 1.45 0.647% * 0.0101% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 107 12.31 +/- 3.24 0.637% * 0.0101% (0.05 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 107 13.72 +/- 2.96 0.133% * 0.0352% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 107 18.06 +/- 6.08 0.051% * 0.0164% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 107 16.31 +/- 3.41 0.019% * 0.0279% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 15.98 +/- 2.87 0.013% * 0.0221% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 107 17.02 +/- 3.24 0.015% * 0.0178% (0.09 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.51, support = 3.48, residual support = 5.67: QD1 ILE 19 - HN GLU- 18 5.43 +/- 1.39 32.420% * 35.9602% (0.55 3.69 5.11) = 45.552% kept HG12 ILE 19 - HN GLU- 18 5.63 +/- 1.28 24.088% * 32.0384% (0.45 3.99 5.11) = 30.154% kept QG2 VAL 94 - HN GLU- 18 7.09 +/- 2.35 25.098% * 22.6653% (0.49 2.63 8.06) = 22.226% kept QG2 ILE 101 - HN GLU- 18 7.97 +/- 1.72 6.540% * 7.9883% (0.70 0.65 0.73) = 2.041% kept QG2 ILE 101 - HN GLU- 107 9.61 +/- 3.16 7.217% * 0.0552% (0.16 0.02 0.02) = 0.016% QD1 ILE 68 - HN GLU- 18 10.05 +/- 2.92 3.013% * 0.0438% (0.12 0.02 0.02) = 0.005% QG2 VAL 40 - HN GLU- 18 13.66 +/- 3.13 0.548% * 0.0876% (0.25 0.02 0.02) = 0.002% HG LEU 67 - HN GLU- 18 15.58 +/- 2.60 0.065% * 0.2833% (0.80 0.02 0.02) = 0.001% QG2 ILE 48 - HN GLU- 18 15.16 +/- 1.71 0.079% * 0.2170% (0.61 0.02 0.02) = 0.001% HG2 PRO 59 - HN GLU- 18 19.20 +/- 4.60 0.043% * 0.2839% (0.80 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 107 14.55 +/- 2.49 0.264% * 0.0437% (0.12 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 107 15.66 +/- 2.90 0.209% * 0.0386% (0.11 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 107 16.87 +/- 3.18 0.176% * 0.0360% (0.10 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLU- 107 25.10 +/- 7.44 0.026% * 0.0636% (0.18 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 18 18.83 +/- 2.64 0.031% * 0.0438% (0.12 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 107 21.59 +/- 3.47 0.020% * 0.0486% (0.14 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLU- 107 17.89 +/- 2.83 0.090% * 0.0098% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 107 21.37 +/- 4.36 0.042% * 0.0196% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HN GLU- 107 24.69 +/- 3.68 0.011% * 0.0635% (0.18 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 107 23.28 +/- 4.58 0.022% * 0.0098% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.334, support = 5.07, residual support = 45.4: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 74.125% * 81.4266% (0.32 5.29 47.57) = 95.365% kept HA TYR 83 - HN LEU 17 9.39 +/- 3.68 18.506% * 15.8071% (0.55 0.61 0.02) = 4.622% kept HA2 GLY 30 - HN LEU 17 10.12 +/- 2.10 2.044% * 0.1704% (0.18 0.02 0.02) = 0.006% HA TYR 83 - HN THR 96 15.21 +/- 3.50 2.149% * 0.1093% (0.11 0.02 0.02) = 0.004% HA ASN 119 - HN LEU 17 16.15 +/- 3.49 0.089% * 0.8307% (0.87 0.02 0.02) = 0.001% HA2 GLY 30 - HN THR 96 10.87 +/- 3.30 2.058% * 0.0357% (0.04 0.02 0.02) = 0.001% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.506% * 0.0645% (0.07 0.02 0.02) = 0.001% HA THR 61 - HN LEU 17 21.06 +/- 4.10 0.028% * 0.8589% (0.90 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 19.23 +/- 3.90 0.123% * 0.1799% (0.19 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 15.75 +/- 3.98 0.108% * 0.1328% (0.14 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 17 18.64 +/- 4.27 0.083% * 0.1508% (0.16 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 96 16.33 +/- 4.94 0.164% * 0.0316% (0.03 0.02 0.02) = 0.000% HA ASN 119 - HN THR 96 25.66 +/- 4.38 0.005% * 0.1740% (0.18 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 24.93 +/- 4.91 0.010% * 0.0278% (0.03 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 2 structures by 0.29 A, kept. Peak 208 (1.72, 8.96, 124.53 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 0.02, residual support = 0.02: HB ILE 48 - HN LEU 17 18.06 +/- 2.60 25.684% * 53.1324% (0.85 0.02 0.02) = 55.507% kept HB3 GLU- 50 - HN LEU 17 20.25 +/- 4.30 18.201% * 29.5511% (0.48 0.02 0.02) = 21.877% kept HB ILE 48 - HN THR 96 16.22 +/- 2.51 42.269% * 11.1276% (0.18 0.02 0.02) = 19.131% kept HB3 GLU- 50 - HN THR 96 20.01 +/- 3.60 13.845% * 6.1889% (0.10 0.02 0.02) = 3.485% kept Distance limit 4.29 A violated in 20 structures by 9.29 A, eliminated. Peak unassigned. Peak 209 (8.96, 8.96, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.74) kept HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.97, residual support = 70.6: * O HA LEU 17 - HN LEU 17 2.92 +/- 0.02 83.072% * 85.6966% (0.90 10.0 4.96 70.94) = 98.434% kept HA ASN 89 - HN LEU 17 4.66 +/- 0.92 8.978% * 12.1930% (0.49 1.0 5.29 47.57) = 1.514% kept HA VAL 73 - HN LEU 17 8.84 +/- 2.52 1.870% * 1.5524% (0.19 1.0 1.77 0.33) = 0.040% HA VAL 73 - HN THR 96 8.04 +/- 2.70 2.283% * 0.3486% (0.04 1.0 1.90 0.88) = 0.011% HA LYS+ 72 - HN LEU 17 11.60 +/- 3.38 2.807% * 0.0265% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HN THR 96 8.31 +/- 2.46 0.876% * 0.0055% (0.06 1.0 0.02 0.02) = 0.000% HA THR 79 - HN LEU 17 14.85 +/- 3.75 0.014% * 0.0855% (0.90 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN THR 96 12.05 +/- 2.82 0.045% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 17.08 +/- 4.83 0.027% * 0.0080% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 16.21 +/- 3.46 0.005% * 0.0384% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.018% * 0.0097% (0.10 1.0 0.02 0.02) = 0.000% HA THR 79 - HN THR 96 18.08 +/- 3.53 0.004% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.855, support = 4.62, residual support = 54.3: HG2 GLU- 18 - HN LEU 17 5.20 +/- 1.28 50.420% * 79.9377% (0.89 4.91 58.54) = 92.739% kept HB3 GLN 102 - HN LEU 17 6.81 +/- 2.87 35.629% * 6.0663% (0.37 0.89 0.43) = 4.973% kept HB3 ARG+ 84 - HN LEU 17 10.50 +/- 3.58 8.219% * 11.0515% (0.72 0.83 0.17) = 2.090% kept HG2 GLU- 18 - HN THR 96 11.17 +/- 3.35 5.081% * 1.6659% (0.19 0.49 0.02) = 0.195% HB3 MET 118 - HN LEU 17 14.24 +/- 3.16 0.301% * 0.2013% (0.55 0.02 0.02) = 0.001% HB3 CYS 123 - HN LEU 17 16.39 +/- 4.49 0.089% * 0.2773% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN LEU 17 16.05 +/- 3.56 0.058% * 0.2773% (0.75 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 14.65 +/- 2.25 0.092% * 0.0286% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN THR 96 18.02 +/- 2.90 0.039% * 0.0557% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 24.79 +/- 5.07 0.023% * 0.0581% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 17 24.70 +/- 5.54 0.006% * 0.1488% (0.41 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 23.57 +/- 5.07 0.012% * 0.0581% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 24.39 +/- 3.07 0.004% * 0.0828% (0.23 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 96 23.58 +/- 3.81 0.008% * 0.0422% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 22.09 +/- 4.06 0.017% * 0.0173% (0.05 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 96 25.09 +/- 3.73 0.003% * 0.0312% (0.08 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.07 A, kept. Peak 212 (1.34, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 5.6, residual support = 69.3: * O HB2 LEU 17 - HN LEU 17 3.18 +/- 0.53 60.652% * 80.8964% (0.90 10.0 5.66 70.94) = 97.385% kept HG13 ILE 19 - HN LEU 17 7.02 +/- 2.50 13.455% * 7.4669% (0.58 1.0 2.85 5.45) = 1.994% kept HG LEU 74 - HN LEU 17 7.22 +/- 2.83 2.904% * 10.5327% (0.54 1.0 4.39 9.80) = 0.607% kept QB ALA 91 - HN LEU 17 6.46 +/- 2.25 9.714% * 0.0333% (0.37 1.0 0.02 0.13) = 0.006% QB ALA 103 - HN LEU 17 6.35 +/- 1.94 9.449% * 0.0142% (0.16 1.0 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN LEU 17 8.80 +/- 1.95 1.652% * 0.0726% (0.81 1.0 0.02 0.02) = 0.002% HG LEU 74 - HN THR 96 10.09 +/- 2.36 0.119% * 0.8717% (0.11 1.0 1.73 0.02) = 0.002% HG13 ILE 19 - HN THR 96 8.41 +/- 3.68 1.701% * 0.0110% (0.12 1.0 0.02 3.95) = 0.000% HG3 LYS+ 20 - HN THR 96 11.36 +/- 3.20 0.094% * 0.0152% (0.17 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 17 13.55 +/- 2.23 0.027% * 0.0491% (0.55 1.0 0.02 0.02) = 0.000% QB ALA 91 - HN THR 96 9.93 +/- 1.63 0.138% * 0.0070% (0.08 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HN THR 96 12.83 +/- 2.54 0.040% * 0.0169% (0.19 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 96 15.64 +/- 4.63 0.039% * 0.0103% (0.11 1.0 0.02 0.02) = 0.000% QB ALA 103 - HN THR 96 13.39 +/- 1.97 0.016% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 28 chemical-shift based assignments, quality = 0.518, support = 3.94, residual support = 8.5: HG LEU 74 - HN LEU 17 7.22 +/- 2.83 22.950% * 75.4469% (0.55 4.39 9.80) = 86.345% kept QG2 VAL 73 - HN LEU 17 7.41 +/- 2.58 17.484% * 13.7416% (0.34 1.30 0.33) = 11.981% kept QG2 VAL 73 - HN THR 96 8.08 +/- 2.47 10.009% * 0.6463% (0.04 0.52 0.88) = 0.323% HG13 ILE 68 - HN THR 96 9.33 +/- 2.84 7.326% * 0.8337% (0.11 0.25 0.02) = 0.305% QG2 VAL 105 - HN LEU 17 9.21 +/- 2.75 8.114% * 0.6161% (0.99 0.02 0.02) = 0.249% QG2 VAL 87 - HN LEU 17 8.00 +/- 1.75 8.482% * 0.5738% (0.92 0.02 0.02) = 0.243% HG LEU 74 - HN THR 96 10.09 +/- 2.36 1.073% * 3.5135% (0.07 1.73 0.02) = 0.188% QG1 VAL 80 - HN LEU 17 10.85 +/- 3.80 5.583% * 0.5392% (0.87 0.02 0.73) = 0.150% HG13 ILE 68 - HN LEU 17 13.61 +/- 4.50 3.320% * 0.5574% (0.90 0.02 0.02) = 0.092% QG1 VAL 122 - HN LEU 17 13.03 +/- 3.26 1.756% * 0.4514% (0.73 0.02 0.02) = 0.040% QG2 VAL 99 - HN LEU 17 10.01 +/- 3.13 3.952% * 0.1918% (0.31 0.02 0.23) = 0.038% QG1 VAL 47 - HN LEU 17 13.79 +/- 3.52 0.316% * 0.6093% (0.98 0.02 0.02) = 0.010% QD1 LEU 67 - HN THR 96 10.45 +/- 2.90 2.512% * 0.0693% (0.11 0.02 0.02) = 0.009% QG2 VAL 125 - HN LEU 17 14.23 +/- 4.99 0.444% * 0.3270% (0.53 0.02 0.02) = 0.007% QG2 VAL 47 - HN LEU 17 14.00 +/- 3.39 0.311% * 0.3519% (0.57 0.02 0.02) = 0.005% QG2 VAL 99 - HN THR 96 9.01 +/- 1.95 3.909% * 0.0226% (0.04 0.02 0.02) = 0.004% QD1 LEU 67 - HN LEU 17 14.45 +/- 2.25 0.093% * 0.5880% (0.94 0.02 0.02) = 0.003% QG1 VAL 40 - HN LEU 17 15.24 +/- 3.23 0.158% * 0.3026% (0.49 0.02 0.02) = 0.002% QG2 VAL 122 - HN LEU 17 13.85 +/- 2.73 0.266% * 0.1550% (0.25 0.02 0.02) = 0.002% QG1 VAL 40 - HN THR 96 12.31 +/- 3.40 0.871% * 0.0357% (0.06 0.02 0.02) = 0.002% QG1 VAL 47 - HN THR 96 13.71 +/- 2.61 0.308% * 0.0718% (0.12 0.02 0.02) = 0.001% QG2 VAL 47 - HN THR 96 13.89 +/- 2.72 0.321% * 0.0415% (0.07 0.02 0.02) = 0.001% QG2 VAL 105 - HN THR 96 14.54 +/- 2.36 0.101% * 0.0726% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HN THR 96 15.02 +/- 2.42 0.091% * 0.0635% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HN THR 96 16.19 +/- 2.86 0.082% * 0.0676% (0.11 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 96 18.60 +/- 5.64 0.077% * 0.0385% (0.06 0.02 0.02) = 0.000% QG1 VAL 122 - HN THR 96 18.67 +/- 3.33 0.051% * 0.0532% (0.09 0.02 0.02) = 0.000% QG2 VAL 122 - HN THR 96 19.63 +/- 3.70 0.040% * 0.0183% (0.03 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 10 structures by 1.27 A, kept. Peak 214 (1.60, 8.96, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.904, support = 4.49, residual support = 70.9: * O HB3 LEU 17 - HN LEU 17 3.21 +/- 0.52 92.285% * 99.3298% (0.90 10.0 4.49 70.94) = 99.997% kept HB ILE 100 - HN LEU 17 9.36 +/- 3.88 2.407% * 0.0339% (0.31 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HN LEU 17 10.46 +/- 3.75 1.743% * 0.0339% (0.31 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN THR 96 11.47 +/- 4.24 1.590% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 17 11.59 +/- 3.10 0.216% * 0.0974% (0.89 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 17 10.95 +/- 2.84 0.273% * 0.0562% (0.51 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 10.78 +/- 3.89 1.002% * 0.0118% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 17 12.76 +/- 3.15 0.048% * 0.0959% (0.87 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 17 12.87 +/- 2.96 0.044% * 0.0940% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 17 15.33 +/- 3.63 0.038% * 0.0643% (0.58 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 96 12.94 +/- 2.83 0.049% * 0.0208% (0.19 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN THR 96 16.87 +/- 4.70 0.074% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 96 12.91 +/- 3.15 0.118% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 17 17.16 +/- 3.13 0.011% * 0.0339% (0.31 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 17 15.73 +/- 2.66 0.013% * 0.0276% (0.25 1.0 0.02 0.02) = 0.000% HB ILE 100 - HN THR 96 12.98 +/- 1.84 0.048% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% HG12 ILE 101 - HN THR 96 14.41 +/- 2.51 0.021% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 17.34 +/- 3.30 0.014% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 96 19.72 +/- 3.01 0.003% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 96 19.68 +/- 3.13 0.003% * 0.0201% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.83, support = 4.01, residual support = 27.0: * QG2 VAL 73 - HN VAL 73 2.63 +/- 0.75 92.491% * 52.4007% (0.83 4.01 26.99) = 99.446% kept HG LEU 74 - HN VAL 73 6.81 +/- 0.97 0.553% * 45.5557% (0.64 4.53 29.18) = 0.517% kept QG2 VAL 99 - HN VAL 73 10.46 +/- 3.14 4.850% * 0.2713% (0.86 0.02 0.02) = 0.027% QD1 LEU 17 - HN VAL 73 8.71 +/- 2.84 1.519% * 0.2959% (0.94 0.02 0.33) = 0.009% HG12 ILE 68 - HN VAL 73 10.40 +/- 2.70 0.131% * 0.1646% (0.52 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 73 11.02 +/- 2.35 0.263% * 0.0696% (0.22 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 73 10.43 +/- 2.74 0.096% * 0.0870% (0.28 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 73 13.53 +/- 3.12 0.016% * 0.2888% (0.92 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 73 13.11 +/- 2.89 0.017% * 0.1646% (0.52 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 73 12.40 +/- 2.92 0.034% * 0.0483% (0.15 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 73 13.15 +/- 2.40 0.014% * 0.0780% (0.25 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 73 15.89 +/- 3.13 0.004% * 0.2024% (0.64 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 73 17.78 +/- 3.47 0.003% * 0.1897% (0.60 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 73 14.59 +/- 3.14 0.009% * 0.0548% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 73 22.79 +/- 3.48 0.000% * 0.1286% (0.41 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.995, support = 4.33, residual support = 19.9: * O HA LYS+ 72 - HN VAL 73 2.26 +/- 0.11 99.676% * 99.8359% (1.00 10.0 4.33 19.89) = 100.000% kept HA ASN 89 - HN VAL 73 10.18 +/- 2.36 0.209% * 0.0506% (0.50 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 73 9.59 +/- 2.41 0.096% * 0.0308% (0.31 1.0 0.02 0.33) = 0.000% HA THR 79 - HN VAL 73 11.89 +/- 2.34 0.019% * 0.0341% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 22.54 +/- 3.22 0.000% * 0.0486% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 0.616, residual support = 6.14: HB2 GLU- 75 - HN VAL 73 5.76 +/- 2.29 57.419% * 74.7330% (0.96 0.63 6.39) = 95.838% kept HG3 PRO 104 - HN VAL 73 11.50 +/- 3.90 13.956% * 8.5560% (0.20 0.35 0.35) = 2.667% kept HG3 PRO 31 - HN VAL 73 11.13 +/- 5.11 24.555% * 2.4258% (0.99 0.02 0.02) = 1.330% kept HB2 PRO 116 - HN VAL 73 15.98 +/- 3.91 1.457% * 1.7772% (0.72 0.02 0.02) = 0.058% HG3 PRO 116 - HN VAL 73 15.29 +/- 3.88 1.255% * 1.9598% (0.80 0.02 0.02) = 0.055% HG2 PRO 112 - HN VAL 73 16.56 +/- 4.63 0.981% * 1.9598% (0.80 0.02 0.02) = 0.043% HB ILE 29 - HN VAL 73 15.06 +/- 3.42 0.139% * 1.0973% (0.45 0.02 0.02) = 0.003% HB3 GLU- 109 - HN VAL 73 19.89 +/- 4.33 0.054% * 1.5833% (0.64 0.02 0.02) = 0.002% HB3 PRO 35 - HN VAL 73 17.00 +/- 3.74 0.109% * 0.7554% (0.31 0.02 0.02) = 0.002% HB VAL 122 - HN VAL 73 21.01 +/- 3.88 0.040% * 1.6812% (0.68 0.02 0.02) = 0.002% HB2 LEU 23 - HN VAL 73 18.77 +/- 2.79 0.024% * 0.5449% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 73 25.26 +/- 3.25 0.004% * 2.4420% (0.99 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 73 25.26 +/- 4.89 0.006% * 0.4843% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 2 structures by 0.34 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.972, support = 3.21, residual support = 26.6: * O HB VAL 73 - HN VAL 73 3.22 +/- 0.45 57.520% * 81.3770% (1.00 10.0 3.13 26.99) = 94.127% kept HD3 LYS+ 72 - HN VAL 73 4.91 +/- 1.21 12.739% * 14.4459% (0.86 1.0 4.09 19.89) = 3.700% kept HB3 LYS+ 72 - HN VAL 73 3.70 +/- 0.54 29.024% * 3.7219% (0.17 1.0 5.22 19.89) = 2.172% kept HB2 LYS+ 66 - HN VAL 73 16.22 +/- 3.61 0.154% * 0.0396% (0.48 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 73 16.49 +/- 4.63 0.103% * 0.0526% (0.64 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 73 12.49 +/- 4.15 0.372% * 0.0126% (0.15 1.0 0.02 0.35) = 0.000% HB3 LYS+ 113 - HN VAL 73 15.00 +/- 4.16 0.048% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 73 20.70 +/- 4.19 0.004% * 0.0798% (0.98 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 73 20.70 +/- 5.02 0.004% * 0.0680% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN VAL 73 16.36 +/- 2.73 0.009% * 0.0251% (0.31 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 73 19.68 +/- 4.39 0.012% * 0.0181% (0.22 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 73 20.69 +/- 4.73 0.003% * 0.0526% (0.64 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 73 20.33 +/- 4.49 0.002% * 0.0622% (0.76 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 73 19.30 +/- 4.08 0.007% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 21.45 +/- 4.32 0.002% * 0.0161% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.14, support = 4.84, residual support = 27.0: * O HA VAL 73 - HN VAL 73 2.90 +/- 0.04 99.263% * 98.4263% (0.14 10.0 4.84 26.99) = 99.995% kept HA ASN 89 - HN VAL 73 10.18 +/- 2.36 0.692% * 0.6768% (0.96 1.0 0.02 0.02) = 0.005% HB2 SER 88 - HN VAL 73 13.88 +/- 2.68 0.030% * 0.1743% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 73 15.73 +/- 2.94 0.010% * 0.2536% (0.36 1.0 0.02 0.02) = 0.000% HA MET 126 - HN VAL 73 19.51 +/- 7.40 0.004% * 0.3134% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 73 21.23 +/- 3.17 0.001% * 0.1556% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 9 chemical-shift based assignments, quality = 0.458, support = 4.19, residual support = 20.0: HB2 LYS+ 72 - HN VAL 73 3.97 +/- 0.58 57.085% * 37.3680% (0.41 4.29 19.89) = 53.946% kept * HG3 LYS+ 72 - HN VAL 73 4.38 +/- 0.78 39.257% * 45.2378% (0.52 4.06 19.89) = 44.911% kept HG LEU 74 - HN VAL 73 6.81 +/- 0.97 2.795% * 16.0609% (0.17 4.53 29.18) = 1.135% kept QG2 VAL 80 - HN VAL 73 9.90 +/- 2.01 0.585% * 0.3908% (0.92 0.02 0.02) = 0.006% HG LEU 43 - HN VAL 73 13.56 +/- 2.64 0.212% * 0.3536% (0.83 0.02 0.02) = 0.002% HB3 LEU 23 - HN VAL 73 19.01 +/- 3.24 0.012% * 0.2568% (0.60 0.02 0.02) = 0.000% HG13 ILE 29 - HN VAL 73 16.02 +/- 3.56 0.029% * 0.0838% (0.20 0.02 0.02) = 0.000% QG2 THR 24 - HN VAL 73 18.83 +/- 2.96 0.019% * 0.1177% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN VAL 73 21.84 +/- 4.22 0.006% * 0.1307% (0.31 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 3 chemical-shift based assignments, quality = 0.812, support = 0.02, residual support = 0.02: HA PRO 31 - HN VAL 73 11.57 +/- 3.87 27.873% * 43.6128% (0.98 0.02 0.02) = 41.392% kept HA2 GLY 30 - HN VAL 73 11.56 +/- 3.57 24.827% * 42.0894% (0.94 0.02 0.02) = 35.580% kept HA ASN 89 - HN VAL 73 10.18 +/- 2.36 47.301% * 14.2977% (0.32 0.02 0.02) = 23.028% kept Distance limit 5.50 A violated in 16 structures by 3.07 A, eliminated. Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 3.76, residual support = 18.5: * O HA LYS+ 55 - HN GLU- 56 3.12 +/- 0.53 99.945% * 99.5883% (0.98 10.0 3.76 18.48) = 100.000% kept HB THR 46 - HN GLU- 56 13.73 +/- 3.56 0.048% * 0.0996% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 56 28.72 +/- 6.00 0.002% * 0.0495% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 56 23.47 +/- 4.16 0.001% * 0.0598% (0.59 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 56 27.92 +/- 7.12 0.001% * 0.0575% (0.57 1.0 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 27.03 +/- 5.04 0.001% * 0.0698% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 25.81 +/- 4.60 0.001% * 0.0381% (0.37 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 23.77 +/- 3.17 0.001% * 0.0374% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 4.14, residual support = 18.5: * HB3 LYS+ 55 - HN GLU- 56 2.68 +/- 0.84 99.941% * 96.0578% (0.65 4.14 18.48) = 100.000% kept HB3 GLU- 109 - HN GLU- 56 26.74 +/- 8.66 0.008% * 0.7161% (1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 56 17.56 +/- 3.76 0.011% * 0.4930% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 24.49 +/- 8.35 0.028% * 0.1790% (0.25 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 56 26.92 +/- 5.96 0.003% * 0.6789% (0.94 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 56 28.11 +/- 8.93 0.003% * 0.7113% (0.99 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 56 23.66 +/- 4.44 0.002% * 0.5212% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 56 27.38 +/- 9.03 0.002% * 0.1790% (0.25 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 25.36 +/- 4.17 0.001% * 0.3218% (0.45 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 56 27.47 +/- 5.47 0.002% * 0.1420% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 2.3, residual support = 12.8: HA1 GLY 58 - HN GLU- 56 4.93 +/- 1.08 87.296% * 95.7324% (0.56 2.30 12.80) = 99.919% kept HG3 GLU- 64 - HN GLU- 56 12.88 +/- 2.97 4.708% * 0.7272% (0.49 0.02 0.02) = 0.041% HG3 GLU- 50 - HN GLU- 56 11.32 +/- 2.92 7.932% * 0.4154% (0.28 0.02 0.02) = 0.039% HB2 TYR 83 - HN GLU- 56 24.73 +/- 4.90 0.011% * 1.3792% (0.92 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 56 27.31 +/- 4.87 0.007% * 1.2479% (0.83 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLU- 56 28.22 +/- 8.13 0.036% * 0.2022% (0.14 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 56 27.23 +/- 4.79 0.009% * 0.2957% (0.20 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 2 structures by 0.37 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.983, support = 2.64, residual support = 9.57: * HG3 GLU- 56 - HN GLU- 56 3.09 +/- 0.86 87.514% * 82.4338% (1.00 2.65 9.51) = 98.082% kept HA1 GLY 58 - HN GLU- 56 4.93 +/- 1.08 9.824% * 14.3173% (0.20 2.30 12.80) = 1.912% kept HB2 ASP- 28 - HN GLU- 56 15.33 +/- 3.44 2.462% * 0.1553% (0.25 0.02 0.02) = 0.005% HB VAL 65 - HN GLU- 56 14.79 +/- 3.77 0.100% * 0.4523% (0.73 0.02 0.02) = 0.001% HB VAL 47 - HN GLU- 56 12.45 +/- 2.72 0.068% * 0.1553% (0.25 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLU- 56 16.68 +/- 2.99 0.010% * 0.6215% (1.00 0.02 0.02) = 0.000% HB VAL 87 - HN GLU- 56 27.52 +/- 5.51 0.006% * 0.4279% (0.69 0.02 0.02) = 0.000% HB2 LEU 43 - HN GLU- 56 16.94 +/- 2.79 0.008% * 0.2338% (0.37 0.02 0.02) = 0.000% HB VAL 125 - HN GLU- 56 26.44 +/- 8.38 0.004% * 0.2561% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 56 24.89 +/- 4.31 0.001% * 0.5992% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN GLU- 56 24.81 +/- 7.84 0.002% * 0.1923% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN GLU- 56 23.96 +/- 6.82 0.002% * 0.1553% (0.25 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 16 chemical-shift based assignments, quality = 0.99, support = 3.13, residual support = 9.51: * O HA GLU- 56 - HN GLU- 56 2.73 +/- 0.23 93.177% * 99.1186% (0.99 10.0 3.13 9.51) = 99.997% kept HA GLU- 54 - HN GLU- 56 5.78 +/- 1.08 3.171% * 0.0375% (0.37 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLU- 56 6.48 +/- 1.41 1.266% * 0.0448% (0.45 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 56 7.85 +/- 1.35 0.515% * 0.0835% (0.83 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 56 7.07 +/- 1.31 0.785% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 56 10.39 +/- 2.50 1.062% * 0.0309% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 26.80 +/- 8.87 0.008% * 0.0867% (0.87 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 56 25.50 +/- 8.30 0.004% * 0.0998% (1.00 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 56 14.67 +/- 2.79 0.008% * 0.0526% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 56 23.47 +/- 4.16 0.001% * 0.0904% (0.90 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 24.27 +/- 4.38 0.000% * 0.0867% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 22.65 +/- 3.38 0.001% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 23.77 +/- 3.17 0.000% * 0.0531% (0.53 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 25.23 +/- 4.13 0.000% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 25.93 +/- 4.76 0.000% * 0.0566% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 56 26.66 +/- 3.69 0.000% * 0.0411% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 3.62, residual support = 18.5: * T HN LYS+ 55 - HN GLU- 56 3.60 +/- 0.83 98.842% * 99.4258% (0.99 10.00 3.62 18.48) = 99.997% kept T HN LYS+ 63 - HN GLU- 56 11.25 +/- 2.38 0.678% * 0.4124% (0.41 10.00 0.02 0.02) = 0.003% HN THR 46 - HN GLU- 56 13.22 +/- 2.96 0.464% * 0.0342% (0.34 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 56 26.35 +/- 4.71 0.013% * 0.0376% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 56 25.58 +/- 3.26 0.002% * 0.0900% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.35, residual support = 18.5: * HB2 LYS+ 55 - HN GLU- 56 3.55 +/- 0.57 99.288% * 97.7223% (0.73 3.35 18.48) = 99.995% kept QG2 THR 46 - HN GLU- 56 11.35 +/- 3.15 0.678% * 0.7422% (0.92 0.02 0.02) = 0.005% QB ALA 103 - HN GLU- 56 19.51 +/- 4.82 0.023% * 0.6715% (0.83 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 56 20.85 +/- 3.80 0.006% * 0.5623% (0.70 0.02 0.02) = 0.000% HB3 LEU 74 - HN GLU- 56 21.80 +/- 3.61 0.005% * 0.3017% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.174, support = 0.807, residual support = 11.0: * HG LEU 43 - HN ALA 42 3.82 +/- 0.62 93.535% * 56.4904% (0.17 0.81 11.03) = 99.621% kept HD3 LYS+ 60 - HN ALA 42 13.60 +/- 4.83 4.819% * 2.7176% (0.34 0.02 0.02) = 0.247% HG13 ILE 29 - HN ALA 42 11.93 +/- 2.64 0.740% * 6.9107% (0.87 0.02 0.02) = 0.096% HG3 LYS+ 60 - HN ALA 42 13.64 +/- 4.76 0.660% * 1.7737% (0.22 0.02 0.02) = 0.022% HB ILE 19 - HN ALA 42 12.80 +/- 2.35 0.121% * 1.9866% (0.25 0.02 0.02) = 0.005% HB3 LEU 23 - HN ALA 42 15.93 +/- 2.66 0.026% * 7.6886% (0.96 0.02 0.02) = 0.004% QG2 THR 24 - HN ALA 42 17.08 +/- 2.19 0.014% * 7.5364% (0.94 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 42 15.44 +/- 3.48 0.051% * 1.1198% (0.14 0.02 0.02) = 0.001% QG2 VAL 80 - HN ALA 42 19.62 +/- 3.41 0.010% * 5.4725% (0.69 0.02 0.02) = 0.001% HB3 LEU 90 - HN ALA 42 20.93 +/- 4.12 0.009% * 6.0886% (0.76 0.02 0.02) = 0.001% HG LEU 17 - HN ALA 42 19.84 +/- 3.68 0.015% * 2.2151% (0.28 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 1 structures by 0.20 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 7.51: * HB3 SER 41 - HN ALA 42 3.52 +/- 0.42 94.429% * 93.9885% (1.00 1.60 7.52) = 99.949% kept HA GLU- 45 - HN ALA 42 7.00 +/- 0.67 2.727% * 1.1718% (1.00 0.02 10.27) = 0.036% HA LYS+ 44 - HN ALA 42 6.79 +/- 0.49 2.683% * 0.4597% (0.39 0.02 0.02) = 0.014% HA ILE 48 - HN ALA 42 10.99 +/- 1.07 0.147% * 0.7951% (0.68 0.02 0.02) = 0.001% HA ASN 89 - HN ALA 42 19.65 +/- 2.50 0.006% * 1.0032% (0.85 0.02 0.02) = 0.000% HA2 GLY 92 - HN ALA 42 19.85 +/- 3.30 0.006% * 0.6179% (0.53 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 42 25.14 +/- 3.98 0.002% * 1.1110% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 42 25.57 +/- 3.85 0.001% * 0.8528% (0.73 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 3.35, residual support = 6.26: * O HA ALA 42 - HN ALA 42 2.82 +/- 0.06 99.158% * 99.2418% (1.00 10.0 3.35 6.26) = 100.000% kept HB3 SER 49 - HN ALA 42 10.88 +/- 2.94 0.132% * 0.0984% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 42 6.79 +/- 0.49 0.592% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ALA 42 11.94 +/- 2.19 0.034% * 0.0795% (0.80 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 15.24 +/- 4.51 0.048% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 42 13.08 +/- 2.30 0.022% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 20.46 +/- 2.91 0.003% * 0.0721% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN ALA 42 17.38 +/- 2.04 0.002% * 0.0829% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 42 15.55 +/- 2.16 0.005% * 0.0345% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 42 19.65 +/- 2.50 0.001% * 0.0925% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 42 25.27 +/- 3.31 0.000% * 0.0990% (1.00 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 22.62 +/- 3.28 0.001% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 27.43 +/- 3.76 0.000% * 0.0682% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 28.09 +/- 4.21 0.000% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 2.31, residual support = 7.52: * T HN SER 41 - HN ALA 42 2.37 +/- 0.19 99.962% * 99.8252% (1.00 10.00 2.31 7.52) = 100.000% kept HN ALA 33 - HN ALA 42 11.83 +/- 2.79 0.035% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HN SER 77 - HN ALA 42 19.32 +/- 4.17 0.003% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN ALA 42 30.06 +/- 4.07 0.000% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN ALA 42 30.20 +/- 3.83 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.308, support = 3.02, residual support = 6.15: O QB ALA 42 - HN ALA 42 2.08 +/- 0.09 88.722% * 71.3522% (0.28 10.0 3.05 6.26) = 95.518% kept * QG2 THR 39 - HN ALA 42 3.48 +/- 0.83 10.850% * 27.3792% (0.94 1.0 2.26 3.73) = 4.482% kept QG2 THR 38 - HN ALA 42 6.13 +/- 1.13 0.382% * 0.0571% (0.22 1.0 0.02 1.62) = 0.000% QB ALA 37 - HN ALA 42 8.52 +/- 1.03 0.033% * 0.0571% (0.22 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 42 15.44 +/- 3.48 0.003% * 0.1218% (0.47 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 42 13.18 +/- 3.03 0.006% * 0.0449% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ALA 42 15.28 +/- 2.03 0.001% * 0.2515% (0.98 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 42 15.27 +/- 2.06 0.001% * 0.1961% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 42 15.24 +/- 2.07 0.001% * 0.1961% (0.76 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 42 17.31 +/- 3.23 0.001% * 0.0508% (0.20 1.0 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 42 16.36 +/- 2.32 0.001% * 0.0875% (0.34 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 42 21.88 +/- 4.57 0.000% * 0.2055% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 3.68, residual support = 11.0: * T HN LEU 43 - HN ALA 42 2.58 +/- 0.18 99.993% * 99.9194% (0.80 10.00 3.68 11.03) = 100.000% kept HN LYS+ 72 - HN ALA 42 14.62 +/- 2.74 0.007% * 0.0559% (0.45 1.00 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 26.47 +/- 5.33 0.000% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 240 (8.58, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 1.81, residual support = 3.73: * T HN THR 39 - HN ALA 42 4.78 +/- 0.59 99.179% * 99.7265% (0.99 10.00 1.81 3.73) = 99.999% kept HN LYS+ 20 - HN ALA 42 13.67 +/- 1.86 0.665% * 0.0540% (0.49 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN ALA 42 16.09 +/- 2.32 0.124% * 0.1088% (0.98 1.00 0.02 0.02) = 0.000% HN VAL 80 - HN ALA 42 22.89 +/- 4.40 0.031% * 0.1107% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 28 chemical-shift based assignments, quality = 0.921, support = 2.27, residual support = 7.49: * O HA THR 106 - HN GLU- 107 2.23 +/- 0.08 72.610% * 88.4012% (0.94 10.0 2.10 6.05) = 96.662% kept HA ASN 89 - HN GLU- 18 4.36 +/- 2.07 20.699% * 10.6982% (0.33 1.0 7.01 49.17) = 3.335% kept HA LEU 90 - HN GLU- 18 5.83 +/- 1.77 4.388% * 0.0351% (0.37 1.0 0.02 0.30) = 0.002% HA VAL 73 - HN GLU- 18 7.34 +/- 2.13 1.328% * 0.0265% (0.28 1.0 0.02 0.63) = 0.001% HA PRO 104 - HN GLU- 18 8.75 +/- 2.68 0.537% * 0.0269% (0.29 1.0 0.02 0.72) = 0.000% HA SER 85 - HN GLU- 18 7.94 +/- 1.98 0.166% * 0.0171% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 107 8.28 +/- 0.69 0.029% * 0.0714% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 18 7.56 +/- 1.77 0.093% * 0.0185% (0.20 1.0 0.02 0.12) = 0.000% HA ALA 91 - HN GLU- 107 14.23 +/- 4.45 0.032% * 0.0492% (0.52 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 9.94 +/- 2.72 0.042% * 0.0132% (0.14 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 107 13.44 +/- 3.18 0.006% * 0.0932% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 107 11.71 +/- 1.71 0.005% * 0.0810% (0.86 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 107 11.17 +/- 2.23 0.014% * 0.0208% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 17.22 +/- 3.85 0.002% * 0.0702% (0.75 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 13.02 +/- 2.20 0.004% * 0.0455% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 10.32 +/- 2.94 0.026% * 0.0054% (0.06 1.0 0.02 0.28) = 0.000% HA ARG+ 84 - HN GLU- 107 15.18 +/- 3.43 0.004% * 0.0351% (0.37 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 12.80 +/- 2.11 0.002% * 0.0333% (0.35 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 11.70 +/- 1.53 0.005% * 0.0158% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.73 +/- 4.40 0.003% * 0.0144% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 18 13.26 +/- 2.04 0.004% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 19.78 +/- 4.10 0.000% * 0.0419% (0.45 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 24.83 +/- 7.14 0.000% * 0.0455% (0.48 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 19.39 +/- 3.93 0.001% * 0.0171% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 19.68 +/- 2.44 0.000% * 0.0145% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 27.91 +/- 6.95 0.000% * 0.0455% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 27.40 +/- 4.17 0.000% * 0.0384% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 23.45 +/- 2.94 0.000% * 0.0171% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 16 chemical-shift based assignments, quality = 0.358, support = 6.79, residual support = 48.1: HG2 GLU- 18 - HN GLU- 18 3.73 +/- 0.57 74.298% * 75.1121% (0.34 7.07 50.35) = 95.553% kept HG3 LYS+ 120 - HN GLU- 107 9.97 +/- 5.41 11.889% * 18.6454% (0.94 0.63 0.02) = 3.796% kept HB3 GLN 102 - HN GLU- 18 7.13 +/- 2.44 12.094% * 3.0984% (0.10 0.94 0.87) = 0.642% kept HB3 CYS 123 - HN GLU- 107 12.67 +/- 4.12 0.401% * 0.4317% (0.68 0.02 0.02) = 0.003% HG2 GLU- 18 - HN GLU- 107 13.47 +/- 2.78 0.195% * 0.5637% (0.89 0.02 0.02) = 0.002% HB3 MET 118 - HN GLU- 107 11.12 +/- 3.60 0.360% * 0.2818% (0.45 0.02 0.02) = 0.002% HB3 ARG+ 84 - HN GLU- 107 15.51 +/- 3.58 0.118% * 0.5802% (0.92 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 18 11.52 +/- 2.33 0.213% * 0.2186% (0.35 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 107 12.32 +/- 2.05 0.213% * 0.1748% (0.28 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLU- 18 16.80 +/- 4.31 0.106% * 0.1626% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 18 16.83 +/- 3.78 0.062% * 0.2240% (0.35 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 15.26 +/- 2.58 0.042% * 0.1062% (0.17 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 107 28.10 +/- 8.10 0.003% * 0.1940% (0.31 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 24.74 +/- 4.83 0.003% * 0.0731% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 29.26 +/- 5.32 0.001% * 0.0970% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 24.01 +/- 2.58 0.002% * 0.0365% (0.06 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 2.81, residual support = 14.2: * O HA GLU- 107 - HN GLU- 107 2.51 +/- 0.27 75.118% * 96.8782% (1.00 10.0 2.77 13.88) = 99.020% kept HA ASN 89 - HN GLU- 18 4.36 +/- 2.07 24.639% * 2.9231% (0.09 1.0 7.01 49.17) = 0.980% kept HA MET 97 - HN GLU- 18 11.17 +/- 2.74 0.052% * 0.0292% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 18 10.73 +/- 3.47 0.163% * 0.0091% (0.09 1.0 0.02 0.11) = 0.000% HA LYS+ 113 - HN GLU- 107 12.57 +/- 1.77 0.012% * 0.0242% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 107 11.71 +/- 1.71 0.012% * 0.0221% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 15.78 +/- 2.52 0.002% * 0.0365% (0.37 1.0 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 107 20.40 +/- 3.50 0.001% * 0.0776% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 26 chemical-shift based assignments, quality = 0.823, support = 3.46, residual support = 23.6: * HG3 GLU- 107 - HN GLU- 107 3.70 +/- 0.82 64.934% * 45.1782% (1.00 2.63 13.88) = 72.648% kept HG3 GLU- 18 - HN GLU- 18 4.42 +/- 0.77 29.193% * 37.1248% (0.37 5.76 50.35) = 26.839% kept HG3 MET 118 - HN GLU- 107 10.89 +/- 4.69 1.423% * 14.0650% (0.94 0.87 0.02) = 0.496% HG3 GLU- 109 - HN GLU- 107 8.16 +/- 1.06 0.740% * 0.3310% (0.96 0.02 0.20) = 0.006% HG3 MET 126 - HN GLU- 107 14.30 +/- 4.69 0.472% * 0.3166% (0.92 0.02 0.02) = 0.004% HG2 MET 126 - HN GLU- 107 14.25 +/- 5.20 1.128% * 0.0954% (0.28 0.02 0.02) = 0.003% HG3 MET 126 - HN GLU- 18 13.65 +/- 7.32 0.674% * 0.1193% (0.35 0.02 0.02) = 0.002% HG3 GLU- 75 - HN GLU- 18 11.36 +/- 2.88 0.334% * 0.0836% (0.24 0.02 0.28) = 0.001% HG3 GLU- 18 - HN GLU- 107 13.87 +/- 2.96 0.080% * 0.3422% (0.99 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN GLU- 18 10.73 +/- 3.39 0.438% * 0.0579% (0.17 0.02 0.11) = 0.001% HB2 LYS+ 113 - HN GLU- 107 12.36 +/- 2.20 0.083% * 0.1538% (0.45 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 14.22 +/- 7.11 0.305% * 0.0359% (0.10 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 18 17.07 +/- 2.96 0.054% * 0.1247% (0.36 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 107 26.12 +/- 8.05 0.038% * 0.1170% (0.34 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 18 15.25 +/- 2.61 0.028% * 0.1222% (0.35 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 18 16.69 +/- 2.78 0.015% * 0.1292% (0.37 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 107 18.77 +/- 4.18 0.008% * 0.2219% (0.64 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 107 28.17 +/- 8.68 0.008% * 0.2080% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 107 24.78 +/- 6.80 0.013% * 0.1236% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 18 19.50 +/- 3.45 0.011% * 0.1289% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 107 25.86 +/- 6.38 0.002% * 0.3422% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 18 19.77 +/- 3.87 0.009% * 0.0466% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 107 28.75 +/- 7.09 0.001% * 0.2975% (0.86 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 18 25.22 +/- 5.43 0.003% * 0.0784% (0.23 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 18 22.50 +/- 4.60 0.004% * 0.0441% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 18 24.70 +/- 3.11 0.001% * 0.1121% (0.33 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 12 chemical-shift based assignments, quality = 0.138, support = 6.94, residual support = 48.7: HA ASN 89 - HN GLU- 18 4.36 +/- 2.07 75.391% * 84.5330% (0.14 7.01 49.17) = 99.016% kept HA TYR 83 - HN GLU- 18 9.99 +/- 2.39 6.592% * 7.1066% (0.31 0.26 0.02) = 0.728% kept HA ASN 119 - HN GLU- 107 11.38 +/- 4.80 5.587% * 1.7404% (0.99 0.02 0.02) = 0.151% HA LYS+ 120 - HN GLU- 107 10.05 +/- 4.77 11.696% * 0.5420% (0.31 0.02 0.02) = 0.098% HA ASN 89 - HN GLU- 107 11.71 +/- 1.71 0.427% * 0.6403% (0.36 0.02 0.02) = 0.004% HA TYR 83 - HN GLU- 107 16.44 +/- 3.28 0.061% * 1.4666% (0.83 0.02 0.02) = 0.001% HA ASP- 36 - HN GLU- 18 17.85 +/- 3.65 0.154% * 0.2256% (0.13 0.02 0.02) = 0.001% HA THR 61 - HN GLU- 107 26.76 +/- 4.94 0.011% * 1.6610% (0.94 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 18 17.31 +/- 3.73 0.021% * 0.6556% (0.37 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 18 20.70 +/- 3.59 0.019% * 0.6257% (0.35 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 18 16.62 +/- 4.07 0.036% * 0.2042% (0.12 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 107 26.15 +/- 6.78 0.005% * 0.5989% (0.34 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 2 structures by 0.24 A, kept. Peak 247 (2.03, 8.47, 124.23 ppm): 32 chemical-shift based assignments, quality = 0.919, support = 3.47, residual support = 17.0: * O HB3 GLU- 107 - HN GLU- 107 3.59 +/- 0.51 50.141% * 87.6003% (1.00 10.0 3.20 13.88) = 91.292% kept O HB2 GLU- 18 - HN GLU- 18 3.84 +/- 0.35 37.165% * 11.2569% (0.13 10.0 6.30 50.35) = 8.695% kept HB3 LYS+ 110 - HN GLU- 107 6.61 +/- 1.54 5.227% * 0.0845% (0.96 1.0 0.02 0.02) = 0.009% HB3 PRO 31 - HN GLU- 18 9.30 +/- 2.21 2.658% * 0.0264% (0.30 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 107 6.57 +/- 0.83 2.105% * 0.0244% (0.28 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 18 9.19 +/- 1.67 0.395% * 0.0264% (0.30 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 10.54 +/- 2.65 0.401% * 0.0181% (0.21 1.0 0.02 0.28) = 0.000% HG3 PRO 86 - HN GLU- 107 13.08 +/- 2.88 0.089% * 0.0701% (0.80 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 107 11.43 +/- 2.47 0.114% * 0.0531% (0.60 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 18 11.16 +/- 2.80 0.527% * 0.0092% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 11.75 +/- 2.59 0.241% * 0.0187% (0.21 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 107 11.79 +/- 2.08 0.074% * 0.0602% (0.68 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 12.85 +/- 3.13 0.192% * 0.0173% (0.20 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 107 18.37 +/- 4.62 0.042% * 0.0701% (0.80 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 13.11 +/- 2.69 0.056% * 0.0496% (0.56 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 9.20 +/- 1.52 0.350% * 0.0065% (0.07 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 18 12.39 +/- 2.47 0.091% * 0.0227% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 13.41 +/- 2.11 0.028% * 0.0318% (0.36 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 18 13.22 +/- 2.23 0.041% * 0.0200% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 14.79 +/- 2.47 0.015% * 0.0299% (0.34 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 18.48 +/- 4.27 0.009% * 0.0481% (0.55 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 16.77 +/- 2.53 0.009% * 0.0330% (0.37 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 18 16.65 +/- 2.82 0.009% * 0.0264% (0.30 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 18.52 +/- 3.48 0.006% * 0.0318% (0.36 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 18.16 +/- 3.53 0.006% * 0.0174% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 26.01 +/- 4.59 0.001% * 0.0845% (0.96 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 107 25.07 +/- 3.90 0.001% * 0.0701% (0.80 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 25.78 +/- 4.99 0.001% * 0.0461% (0.52 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 18 22.12 +/- 3.27 0.001% * 0.0264% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 107 27.86 +/- 5.22 0.000% * 0.0701% (0.80 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 21.41 +/- 3.53 0.002% * 0.0136% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 28.45 +/- 3.98 0.000% * 0.0360% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 8 chemical-shift based assignments, quality = 0.452, support = 0.0199, residual support = 0.0199: HN LYS+ 120 - HN GLU- 107 10.01 +/- 4.57 47.477% * 14.4734% (0.48 0.02 0.02) = 61.128% kept HN SER 77 - HN GLU- 18 13.04 +/- 2.83 16.690% * 8.9696% (0.30 0.02 0.02) = 13.317% kept HN ASN 119 - HN GLU- 107 11.14 +/- 4.40 23.697% * 5.2075% (0.17 0.02 0.02) = 10.978% kept HN SER 77 - HN GLU- 107 19.76 +/- 4.32 4.543% * 23.8096% (0.80 0.02 0.02) = 9.623% kept HN SER 41 - HN GLU- 18 18.17 +/- 2.49 2.085% * 10.9799% (0.37 0.02 0.02) = 2.037% kept HN LYS+ 120 - HN GLU- 18 16.39 +/- 3.48 3.209% * 5.4524% (0.18 0.02 0.02) = 1.557% kept HN SER 41 - HN GLU- 107 27.11 +/- 4.33 0.397% * 29.1459% (0.98 0.02 0.02) = 1.029% kept HN ASN 119 - HN GLU- 18 16.60 +/- 3.23 1.902% * 1.9618% (0.07 0.02 0.02) = 0.332% Distance limit 5.22 A violated in 15 structures by 2.72 A, eliminated. Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 250 (2.05, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 251 (4.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 252 (1.35, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 1 diagonal assignment: HN ILE 19 - HN ILE 19 (0.94) kept Peak 267 (1.36, 8.03, 123.92 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 1.52, residual support = 18.5: HG13 ILE 19 - HN ILE 19 3.15 +/- 0.98 60.122% * 17.1655% (1.00 0.75 29.55) = 55.720% kept HG LEU 74 - HN ILE 19 5.78 +/- 2.60 15.139% * 39.6670% (0.55 3.13 2.22) = 32.424% kept HB3 LYS+ 20 - HN ILE 19 5.55 +/- 0.88 6.846% * 12.5773% (0.52 1.04 17.34) = 4.649% kept QB ALA 91 - HN ILE 19 6.35 +/- 1.89 7.283% * 8.3260% (0.92 0.39 0.02) = 3.274% kept HB2 LEU 17 - HN ILE 19 6.01 +/- 1.11 3.465% * 8.0989% (0.64 0.55 5.45) = 1.515% kept HB2 LYS+ 20 - HN ILE 19 5.64 +/- 0.97 4.820% * 5.6923% (0.25 1.00 17.34) = 1.481% kept HG3 LYS+ 20 - HN ILE 19 6.23 +/- 1.15 2.264% * 7.6522% (0.89 0.37 17.34) = 0.935% kept HG3 ARG+ 22 - HN ILE 19 11.94 +/- 1.15 0.034% * 0.4567% (0.99 0.02 0.02) = 0.001% QG2 THR 39 - HN ILE 19 13.73 +/- 1.94 0.018% * 0.1413% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 19 15.42 +/- 2.97 0.009% * 0.2228% (0.48 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 3.78, residual support = 28.1: T HN GLU- 54 - HN ARG+ 53 2.73 +/- 0.15 99.990% * 98.8322% (0.98 10.00 3.78 28.12) = 100.000% kept HN LYS+ 66 - HN ARG+ 53 15.71 +/- 2.82 0.006% * 0.0943% (0.94 1.00 0.02 0.02) = 0.000% T HN GLU- 54 - HN CYS 123 29.60 +/- 8.62 0.000% * 0.9799% (0.98 10.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN CYS 123 28.23 +/- 6.03 0.003% * 0.0935% (0.93 1.00 0.02 0.02) = 0.000% Reference assignment not found: HN SER 124 - HN CYS 123 Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 24 chemical-shift based assignments, quality = 0.984, support = 3.26, residual support = 12.9: * O HB3 ARG+ 53 - HN ARG+ 53 3.10 +/- 0.43 98.992% * 98.8171% (0.98 10.0 3.26 12.93) = 100.000% kept HB3 LYS+ 63 - HN ARG+ 53 11.92 +/- 3.86 0.417% * 0.0485% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN CYS 123 12.01 +/- 3.71 0.192% * 0.0305% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN CYS 123 11.90 +/- 3.60 0.152% * 0.0246% (0.25 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN CYS 123 13.35 +/- 3.40 0.043% * 0.0679% (0.68 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN CYS 123 15.52 +/- 4.90 0.091% * 0.0275% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN CYS 123 16.95 +/- 3.42 0.012% * 0.0980% (0.98 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN CYS 123 16.37 +/- 4.08 0.027% * 0.0305% (0.30 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 53 17.81 +/- 3.26 0.013% * 0.0645% (0.64 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN CYS 123 17.51 +/- 3.94 0.011% * 0.0718% (0.72 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 21.67 +/- 4.66 0.008% * 0.0639% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN ARG+ 53 13.99 +/- 2.54 0.029% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN CYS 123 21.31 +/- 4.28 0.003% * 0.0600% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 53 25.09 +/- 7.68 0.004% * 0.0308% (0.31 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 123 29.36 +/- 8.48 0.001% * 0.0980% (0.98 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 53 23.91 +/- 3.45 0.001% * 0.0988% (0.98 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 27.90 +/- 8.18 0.002% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 53 24.53 +/- 3.61 0.001% * 0.0605% (0.60 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 27.87 +/- 5.41 0.001% * 0.0724% (0.72 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN ARG+ 53 28.15 +/- 5.45 0.000% * 0.0685% (0.68 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 30.86 +/- 6.38 0.000% * 0.0481% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN CYS 123 27.17 +/- 4.94 0.001% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 30.27 +/- 6.02 0.000% * 0.0308% (0.31 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN ARG+ 53 30.65 +/- 5.87 0.000% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 26 chemical-shift based assignments, quality = 0.993, support = 2.51, residual support = 6.02: * O HB3 PRO 52 - HN ARG+ 53 3.80 +/- 0.95 83.776% * 98.3971% (0.99 10.0 2.51 6.02) = 99.992% kept HG3 GLU- 54 - HN ARG+ 53 6.26 +/- 0.76 9.661% * 0.0304% (0.31 1.0 0.02 28.12) = 0.004% HB2 GLU- 50 - HN ARG+ 53 8.82 +/- 0.83 1.216% * 0.0822% (0.83 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ARG+ 53 8.97 +/- 2.19 2.490% * 0.0368% (0.37 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HN ARG+ 53 9.15 +/- 1.42 1.291% * 0.0637% (0.64 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN CYS 123 11.10 +/- 2.40 0.483% * 0.0956% (0.97 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN CYS 123 12.20 +/- 4.03 0.450% * 0.0846% (0.85 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN CYS 123 11.52 +/- 1.72 0.240% * 0.0631% (0.64 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN CYS 123 16.14 +/- 4.45 0.077% * 0.0708% (0.72 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN CYS 123 21.87 +/- 5.26 0.053% * 0.0901% (0.91 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN CYS 123 16.93 +/- 3.62 0.042% * 0.0875% (0.88 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 123 16.18 +/- 4.13 0.086% * 0.0193% (0.19 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 26.20 +/- 7.50 0.022% * 0.0637% (0.64 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN ARG+ 53 25.94 +/- 5.35 0.010% * 0.0908% (0.92 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN CYS 123 30.88 +/- 8.39 0.009% * 0.0976% (0.98 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HN ARG+ 53 29.26 +/- 7.13 0.008% * 0.0964% (0.97 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN ARG+ 53 24.35 +/- 7.70 0.031% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ARG+ 53 23.67 +/- 3.34 0.005% * 0.0882% (0.89 1.0 0.02 0.02) = 0.000% HB VAL 80 - HN CYS 123 21.13 +/- 5.45 0.016% * 0.0271% (0.27 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HN CYS 123 28.21 +/- 7.70 0.006% * 0.0631% (0.64 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 123 29.93 +/- 9.80 0.011% * 0.0301% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ARG+ 53 28.34 +/- 8.18 0.005% * 0.0715% (0.72 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 27.98 +/- 7.72 0.003% * 0.0854% (0.86 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 28.36 +/- 7.04 0.003% * 0.0815% (0.82 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 26.80 +/- 7.01 0.004% * 0.0365% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 80 - HN ARG+ 53 28.39 +/- 5.76 0.002% * 0.0274% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.18, support = 0.02, residual support = 0.02: HB VAL 99 - HN ASN 76 13.11 +/- 4.90 75.874% * 32.3569% (0.18 0.02 0.02) = 74.539% kept HB ILE 48 - HN ASN 76 19.92 +/- 3.61 19.779% * 35.2862% (0.19 0.02 0.02) = 21.190% kept HD3 LYS+ 55 - HN ASN 76 25.33 +/- 4.37 4.348% * 32.3569% (0.18 0.02 0.02) = 4.271% kept Distance limit 5.07 A violated in 19 structures by 6.94 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.1, residual support = 9.04: * O HA LYS+ 66 - HN LEU 67 2.19 +/- 0.04 99.993% * 99.4993% (0.97 10.0 3.10 9.04) = 100.000% kept HA VAL 73 - HN LEU 67 13.29 +/- 2.41 0.004% * 0.0920% (0.89 1.0 0.02 0.02) = 0.000% HA THR 24 - HN LEU 67 16.93 +/- 2.25 0.001% * 0.1011% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 67 17.29 +/- 3.09 0.001% * 0.0739% (0.72 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 17.39 +/- 2.12 0.001% * 0.0502% (0.49 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 19.69 +/- 4.48 0.001% * 0.0318% (0.31 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 67 26.82 +/- 4.11 0.000% * 0.0975% (0.95 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 23.61 +/- 3.53 0.000% * 0.0542% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.937, support = 2.83, residual support = 16.2: * HB3 LYS+ 66 - HN LEU 67 3.90 +/- 0.35 84.806% * 33.8669% (1.00 2.42 9.04) = 82.713% kept HB ILE 68 - HN LEU 67 5.71 +/- 0.98 13.344% * 44.0457% (0.65 4.87 51.52) = 16.926% kept HG LEU 74 - HN LEU 67 12.99 +/- 3.92 0.574% * 21.3458% (0.98 1.56 2.74) = 0.353% HG3 PRO 59 - HN LEU 67 11.96 +/- 3.24 1.003% * 0.1922% (0.69 0.02 0.02) = 0.006% HB2 LEU 74 - HN LEU 67 13.69 +/- 3.40 0.266% * 0.2792% (1.00 0.02 2.74) = 0.002% QG2 THR 106 - HN LEU 67 19.84 +/- 2.36 0.008% * 0.2701% (0.97 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.4, residual support = 52.4: * O HB3 LEU 67 - HN LEU 67 3.54 +/- 0.39 98.134% * 97.7468% (0.98 10.0 4.40 52.40) = 99.985% kept HG LEU 74 - HN LEU 67 12.99 +/- 3.92 0.630% * 2.1650% (0.28 1.0 1.56 2.74) = 0.014% QB ALA 70 - HN LEU 67 9.50 +/- 0.91 0.386% * 0.0485% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LEU 67 10.49 +/- 3.11 0.839% * 0.0175% (0.18 1.0 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 67 19.72 +/- 4.71 0.011% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 3.18, residual support = 18.1: * HG3 LYS+ 66 - HN LEU 67 4.62 +/- 0.68 52.397% * 48.7550% (0.53 3.19 9.04) = 71.011% kept QD1 ILE 68 - HN LEU 67 5.34 +/- 1.14 31.001% * 25.8335% (0.22 3.99 51.52) = 22.262% kept HG3 LYS+ 44 - HN LEU 67 7.47 +/- 2.49 14.629% * 15.3397% (0.98 0.54 2.72) = 6.238% kept HG LEU 74 - HN LEU 67 12.99 +/- 3.92 1.820% * 9.6272% (0.21 1.56 2.74) = 0.487% HG12 ILE 100 - HN LEU 67 13.62 +/- 2.83 0.153% * 0.4447% (0.76 0.02 0.02) = 0.002% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 13 chemical-shift based assignments, quality = 0.995, support = 5.11, residual support = 52.2: * QD1 LEU 67 - HN LEU 67 3.64 +/- 0.89 77.663% * 51.8020% (1.00 5.22 52.40) = 92.248% kept HG13 ILE 68 - HN LEU 67 6.04 +/- 1.09 8.521% * 38.1187% (1.00 3.84 51.52) = 7.448% kept HG LEU 74 - HN LEU 67 12.99 +/- 3.92 1.351% * 8.8672% (0.57 1.56 2.74) = 0.275% QG1 VAL 47 - HN LEU 67 8.30 +/- 1.92 3.002% * 0.1948% (0.98 0.02 0.02) = 0.013% QG2 VAL 47 - HN LEU 67 8.18 +/- 2.48 5.818% * 0.0678% (0.34 0.02 0.02) = 0.009% QG2 VAL 99 - HN LEU 67 11.37 +/- 3.52 1.873% * 0.1046% (0.53 0.02 0.02) = 0.004% QG1 VAL 40 - HN LEU 67 9.13 +/- 1.79 1.469% * 0.0553% (0.28 0.02 0.02) = 0.002% QG2 VAL 73 - HN LEU 67 11.71 +/- 2.13 0.192% * 0.1125% (0.57 0.02 0.02) = 0.000% QG1 VAL 80 - HN LEU 67 16.73 +/- 3.29 0.045% * 0.1286% (0.65 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 67 17.66 +/- 2.98 0.019% * 0.1918% (0.97 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 67 18.39 +/- 3.65 0.015% * 0.1987% (1.00 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 67 21.33 +/- 4.32 0.015% * 0.0967% (0.49 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 67 21.35 +/- 6.11 0.017% * 0.0613% (0.31 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.957, support = 1.53, residual support = 2.67: HG LEU 74 - HN LEU 67 12.99 +/- 3.92 27.489% * 98.6717% (0.96 1.56 2.74) = 97.526% kept QG2 THR 95 - HN LEU 67 10.10 +/- 3.19 66.850% * 1.0016% (0.76 0.02 0.02) = 2.407% kept QG2 THR 79 - HN LEU 67 17.98 +/- 4.06 5.661% * 0.3268% (0.25 0.02 0.02) = 0.067% Distance limit 5.30 A violated in 16 structures by 3.50 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.85, residual support = 52.4: * O HA LEU 67 - HN LEU 67 2.91 +/- 0.02 100.000% *100.0000% (1.00 10.0 4.85 52.40) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 0.706, residual support = 0.843: HB3 PRO 31 - HN LEU 67 10.44 +/- 4.87 21.951% * 63.2332% (0.97 0.89 0.64) = 74.758% kept * HB2 LYS+ 44 - HN LEU 67 7.25 +/- 2.61 31.455% * 5.4560% (0.97 0.08 2.72) = 9.243% kept HB3 GLU- 45 - HN LEU 67 8.76 +/- 2.63 15.635% * 10.6991% (0.99 0.15 0.76) = 9.010% kept HB2 GLU- 45 - HN LEU 67 8.91 +/- 2.76 12.784% * 8.8497% (0.31 0.39 0.76) = 6.093% kept HG2 GLU- 64 - HN LEU 67 8.19 +/- 1.56 12.647% * 0.9570% (0.65 0.02 0.02) = 0.652% kept HB VAL 62 - HN LEU 67 10.89 +/- 2.43 4.082% * 0.8375% (0.57 0.02 0.02) = 0.184% HB3 GLU- 75 - HN LEU 67 15.38 +/- 3.43 1.019% * 0.7201% (0.49 0.02 0.02) = 0.040% HB2 GLU- 18 - HN LEU 67 15.21 +/- 3.48 0.193% * 0.8375% (0.57 0.02 0.02) = 0.009% HB2 PRO 112 - HN LEU 67 21.37 +/- 3.67 0.033% * 1.3267% (0.90 0.02 0.02) = 0.002% HG2 PRO 116 - HN LEU 67 22.20 +/- 4.32 0.031% * 1.1845% (0.80 0.02 0.02) = 0.002% HG3 PRO 86 - HN LEU 67 20.45 +/- 3.78 0.040% * 0.8375% (0.57 0.02 0.02) = 0.002% HB VAL 105 - HN LEU 67 21.23 +/- 3.38 0.043% * 0.7201% (0.49 0.02 0.02) = 0.002% HB3 PRO 112 - HN LEU 67 22.20 +/- 3.62 0.024% * 1.2356% (0.84 0.02 0.02) = 0.002% HG2 PRO 86 - HN LEU 67 20.46 +/- 3.72 0.038% * 0.5552% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LEU 67 22.60 +/- 2.29 0.018% * 1.1845% (0.80 0.02 0.02) = 0.001% HB3 GLU- 107 - HN LEU 67 26.05 +/- 3.40 0.006% * 1.3656% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.14 A, kept. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 3.03, residual support = 2.98: * QB ALA 91 - HN ALA 93 2.83 +/- 0.62 92.112% * 81.7132% (0.72 3.06 3.02) = 98.755% kept HG13 ILE 19 - HN ALA 93 7.80 +/- 2.48 6.622% * 14.2504% (0.48 0.80 0.02) = 1.238% kept HG LEU 74 - HN ALA 93 8.66 +/- 2.69 0.624% * 0.3691% (0.50 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN ALA 93 11.19 +/- 2.37 0.133% * 0.6589% (0.89 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 93 11.97 +/- 3.01 0.306% * 0.2757% (0.37 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN ALA 93 11.10 +/- 1.91 0.082% * 0.7331% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN ALA 93 15.07 +/- 3.79 0.027% * 0.7347% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 93 11.68 +/- 2.13 0.084% * 0.1832% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 93 15.88 +/- 2.27 0.006% * 0.6950% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 93 17.02 +/- 2.28 0.006% * 0.3866% (0.52 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 7 chemical-shift based assignments, quality = 0.783, support = 1.86, residual support = 1.53: HA VAL 73 - HN ALA 93 5.90 +/- 2.45 51.892% * 38.3661% (0.82 1.98 1.99) = 63.515% kept HA LEU 90 - HN ALA 93 6.07 +/- 0.94 28.756% * 24.0085% (0.64 1.57 0.37) = 22.026% kept HA ASN 89 - HN ALA 93 7.38 +/- 1.52 12.445% * 36.1666% (0.85 1.79 1.30) = 14.359% kept HA PRO 104 - HN ALA 93 10.53 +/- 3.19 6.239% * 0.4682% (0.99 0.02 0.02) = 0.093% HA THR 106 - HN ALA 93 14.36 +/- 3.37 0.402% * 0.2299% (0.48 0.02 0.02) = 0.003% HA ILE 29 - HN ALA 93 15.17 +/- 2.26 0.137% * 0.4361% (0.92 0.02 0.02) = 0.002% HA PRO 112 - HN ALA 93 16.12 +/- 3.54 0.130% * 0.3245% (0.68 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 1 structures by 0.34 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.25, residual support = 14.5: * T HN GLY 92 - HN ALA 93 2.53 +/- 0.37 96.311% * 99.6654% (0.92 10.00 3.25 14.46) = 99.997% kept HN LEU 74 - HN ALA 93 6.53 +/- 2.81 2.598% * 0.0698% (0.64 1.00 0.02 0.02) = 0.002% HN GLU- 18 - HN ALA 93 6.69 +/- 2.09 1.064% * 0.0526% (0.48 1.00 0.02 0.02) = 0.001% HN LYS+ 113 - HN ALA 93 14.35 +/- 3.40 0.014% * 0.1042% (0.96 1.00 0.02 0.02) = 0.000% HN GLU- 107 - HN ALA 93 15.73 +/- 3.73 0.012% * 0.1080% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 1.76, residual support = 2.76: * O HA ALA 93 - HN ALA 93 2.88 +/- 0.07 68.053% * 72.5566% (1.00 10.0 1.66 1.48) = 89.612% kept O HA1 GLY 92 - HN ALA 93 3.34 +/- 0.20 27.968% * 19.4964% (0.22 10.0 2.73 14.46) = 9.896% kept HA ASN 89 - HN ALA 93 7.38 +/- 1.52 3.530% * 7.6736% (0.97 1.0 1.79 1.30) = 0.492% HB THR 95 - HN ALA 93 8.72 +/- 1.50 0.391% * 0.0195% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 93 13.73 +/- 4.01 0.034% * 0.0838% (0.95 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN ALA 93 15.42 +/- 3.69 0.016% * 0.0567% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 17.60 +/- 3.05 0.004% * 0.0859% (0.98 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 93 18.60 +/- 3.16 0.002% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN ALA 93 20.69 +/- 2.41 0.001% * 0.0122% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.605, support = 2.48, residual support = 14.4: * O HA2 GLY 92 - HN ALA 93 3.30 +/- 0.22 94.088% * 88.1410% (0.60 10.0 2.49 14.46) = 99.252% kept HA ASN 89 - HN ALA 93 7.38 +/- 1.52 5.590% * 11.1680% (0.85 1.0 1.79 1.30) = 0.747% kept HD3 PRO 112 - HN ALA 93 16.43 +/- 4.01 0.181% * 0.1303% (0.89 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 93 14.67 +/- 4.00 0.121% * 0.1164% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 17.60 +/- 3.05 0.012% * 0.0581% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HN ALA 93 20.34 +/- 3.26 0.004% * 0.1450% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HN ALA 93 21.11 +/- 2.96 0.002% * 0.1440% (0.99 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN ALA 93 20.69 +/- 2.41 0.002% * 0.0971% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 2.97, residual support = 3.46: * HN VAL 94 - HN ALA 93 4.08 +/- 0.42 93.255% * 92.0462% (0.86 1.00 2.97 3.47) = 99.955% kept HN VAL 105 - HN ALA 93 11.04 +/- 3.33 5.372% * 0.5973% (0.83 1.00 0.02 0.02) = 0.037% HN LYS+ 81 - HN ALA 93 14.52 +/- 3.05 0.679% * 0.4912% (0.68 1.00 0.02 0.02) = 0.004% T HN GLU- 45 - HN ALA 93 18.38 +/- 3.23 0.024% * 4.3375% (0.60 10.00 0.02 0.02) = 0.001% HN LEU 67 - HN ALA 93 16.21 +/- 3.13 0.201% * 0.4912% (0.68 1.00 0.02 0.02) = 0.001% HN MET 118 - HN ALA 93 17.37 +/- 3.29 0.087% * 0.5193% (0.72 1.00 0.02 0.02) = 0.001% HN LYS+ 117 - HN ALA 93 16.22 +/- 3.51 0.167% * 0.1592% (0.22 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ALA 93 13.68 +/- 3.07 0.204% * 0.1252% (0.17 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ALA 93 20.98 +/- 2.80 0.008% * 0.6601% (0.92 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ALA 93 24.22 +/- 3.53 0.003% * 0.5726% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.622, support = 1.88, residual support = 1.61: HA ASN 89 - HN ALA 93 7.38 +/- 1.52 23.363% * 75.3966% (0.95 1.79 1.30) = 54.534% kept HA VAL 73 - HN ALA 93 5.90 +/- 2.45 71.310% * 20.5430% (0.23 1.98 1.99) = 45.353% kept HA ASP- 82 - HN ALA 93 13.34 +/- 4.20 2.773% * 0.8360% (0.94 0.02 0.02) = 0.072% HA GLU- 109 - HN ALA 93 18.05 +/- 3.81 1.009% * 0.6418% (0.72 0.02 0.02) = 0.020% HA MET 126 - HN ALA 93 17.15 +/- 7.15 0.584% * 0.7382% (0.83 0.02 0.02) = 0.013% HA LYS+ 110 - HN ALA 93 15.97 +/- 3.94 0.674% * 0.2457% (0.28 0.02 0.02) = 0.005% HA LYS+ 44 - HN ALA 93 17.60 +/- 3.05 0.170% * 0.2296% (0.26 0.02 0.02) = 0.001% HA GLU- 64 - HN ALA 93 23.56 +/- 2.82 0.026% * 0.8760% (0.99 0.02 0.02) = 0.001% HA ALA 42 - HN ALA 93 19.30 +/- 2.78 0.059% * 0.2204% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 93 22.28 +/- 3.23 0.032% * 0.2728% (0.31 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 2 structures by 0.40 A, kept. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.08, residual support = 12.4: * T HN SER 77 - HN LYS+ 78 3.18 +/- 0.37 99.990% * 99.7641% (0.90 10.00 4.08 12.37) = 100.000% kept HN SER 41 - HN LYS+ 78 20.78 +/- 5.19 0.009% * 0.0576% (0.52 1.00 0.02 0.02) = 0.000% T HN GLY 26 - HN LYS+ 78 23.10 +/- 4.49 0.002% * 0.1782% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.65, residual support = 36.3: * O HB2 LYS+ 78 - HN LYS+ 78 2.70 +/- 0.50 99.993% * 99.8399% (0.92 10.0 5.65 36.33) = 100.000% kept HB3 ASP- 28 - HN LYS+ 78 18.41 +/- 4.61 0.006% * 0.0922% (0.85 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 24.34 +/- 5.84 0.001% * 0.0679% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 4.84, residual support = 36.3: * O HA LYS+ 78 - HN LYS+ 78 2.71 +/- 0.22 96.035% * 99.7550% (0.92 10.0 4.84 36.33) = 99.998% kept HA THR 79 - HN LYS+ 78 4.91 +/- 0.46 3.780% * 0.0410% (0.38 1.0 0.02 32.13) = 0.002% HA VAL 73 - HN LYS+ 78 10.10 +/- 2.34 0.157% * 0.0281% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN LYS+ 78 14.20 +/- 3.16 0.015% * 0.0447% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 78 14.67 +/- 2.34 0.009% * 0.0562% (0.52 1.0 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 78 21.23 +/- 5.04 0.004% * 0.0374% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 78 28.32 +/- 4.95 0.000% * 0.0374% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 4.16, residual support = 36.3: * HG3 LYS+ 78 - HN LYS+ 78 4.19 +/- 0.64 93.317% * 97.0404% (0.91 4.17 36.33) = 99.969% kept HG12 ILE 101 - HN LYS+ 78 15.49 +/- 6.94 5.168% * 0.4339% (0.85 0.02 0.02) = 0.025% HB2 LEU 67 - HN LYS+ 78 18.28 +/- 5.04 0.618% * 0.4339% (0.85 0.02 0.02) = 0.003% HB ILE 100 - HN LYS+ 78 14.56 +/- 4.92 0.485% * 0.4339% (0.85 0.02 0.02) = 0.002% HB3 LEU 17 - HN LYS+ 78 14.44 +/- 3.29 0.228% * 0.2661% (0.52 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LYS+ 78 17.94 +/- 4.49 0.064% * 0.2108% (0.41 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 78 21.65 +/- 4.65 0.027% * 0.4078% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 78 18.91 +/- 4.84 0.032% * 0.3414% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 78 18.90 +/- 4.79 0.028% * 0.3593% (0.71 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 78 19.73 +/- 4.49 0.034% * 0.0725% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 5.13, residual support = 36.3: * O HB3 LYS+ 78 - HN LYS+ 78 3.10 +/- 0.48 94.935% * 99.5543% (0.85 10.0 5.13 36.33) = 99.997% kept HB3 GLU- 75 - HN LYS+ 78 6.44 +/- 1.27 2.800% * 0.0637% (0.55 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN LYS+ 78 6.87 +/- 1.19 2.093% * 0.0333% (0.28 1.0 0.02 4.96) = 0.001% HG2 PRO 104 - HN LYS+ 78 15.81 +/- 3.43 0.041% * 0.0864% (0.74 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN LYS+ 78 14.27 +/- 3.74 0.038% * 0.0741% (0.63 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 14.40 +/- 4.08 0.049% * 0.0368% (0.31 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 18.53 +/- 4.70 0.018% * 0.0525% (0.45 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 16.54 +/- 3.52 0.018% * 0.0189% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN LYS+ 78 21.01 +/- 5.03 0.004% * 0.0525% (0.45 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 24.34 +/- 5.84 0.003% * 0.0276% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 4.87, residual support = 36.3: * HG2 LYS+ 78 - HN LYS+ 78 4.32 +/- 0.44 95.181% * 97.5332% (0.90 4.87 36.33) = 99.986% kept QB ALA 91 - HN LYS+ 78 11.60 +/- 3.40 2.065% * 0.3416% (0.77 0.02 0.02) = 0.008% HG LEU 74 - HN LYS+ 78 9.99 +/- 1.86 1.488% * 0.2089% (0.47 0.02 0.02) = 0.003% QG2 THR 39 - HN LYS+ 78 16.42 +/- 4.47 0.261% * 0.3547% (0.80 0.02 0.02) = 0.001% HG13 ILE 19 - HN LYS+ 78 14.17 +/- 3.26 0.283% * 0.2480% (0.56 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 78 15.89 +/- 3.43 0.148% * 0.3275% (0.74 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LYS+ 78 16.08 +/- 3.17 0.102% * 0.4053% (0.91 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 78 14.29 +/- 3.41 0.267% * 0.0631% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 78 20.52 +/- 4.56 0.052% * 0.2645% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 78 16.12 +/- 2.88 0.071% * 0.1395% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 78 15.54 +/- 2.80 0.083% * 0.1137% (0.26 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 0.863, residual support = 2.58: * QE TYR 83 - HN LYS+ 78 6.26 +/- 2.32 99.761% * 98.6580% (0.83 0.86 2.58) = 99.997% kept HZ3 TRP 51 - HN LYS+ 78 22.69 +/- 4.92 0.239% * 1.3420% (0.49 0.02 0.02) = 0.003% Distance limit 5.44 A violated in 11 structures by 1.48 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 2.56, residual support = 2.5: * HA2 GLY 30 - HN PHE 21 3.98 +/- 1.61 86.055% * 78.1982% (0.76 2.60 2.55) = 97.974% kept HA PRO 31 - HN PHE 21 7.16 +/- 1.35 6.878% * 13.0940% (0.45 0.74 0.02) = 1.311% kept HA ASN 89 - HN PHE 21 10.92 +/- 2.24 6.112% * 7.9704% (0.34 0.60 0.02) = 0.709% kept HA THR 61 - HN PHE 21 13.28 +/- 3.71 0.922% * 0.4139% (0.53 0.02 0.02) = 0.006% HA ASN 119 - HN PHE 21 21.68 +/- 4.54 0.033% * 0.3235% (0.41 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 1 structures by 0.25 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.812, support = 3.74, residual support = 19.2: * HG3 LYS+ 20 - HN PHE 21 3.94 +/- 1.27 42.410% * 50.0230% (0.96 3.79 19.72) = 79.018% kept HB3 LYS+ 20 - HN PHE 21 3.77 +/- 0.70 50.964% * 9.4524% (0.17 3.95 19.72) = 17.943% kept HG3 ARG+ 22 - HN PHE 21 6.54 +/- 0.81 3.965% * 13.1377% (0.73 1.32 4.83) = 1.940% kept HG13 ILE 19 - HN PHE 21 7.70 +/- 1.09 1.577% * 11.4577% (0.76 1.10 0.50) = 0.673% kept HG LEU 74 - HN PHE 21 9.14 +/- 1.46 0.734% * 15.4749% (0.58 1.93 0.51) = 0.423% HB2 LEU 17 - HN PHE 21 11.62 +/- 1.63 0.153% * 0.2681% (0.98 0.02 0.02) = 0.002% QB ALA 91 - HN PHE 21 10.89 +/- 1.98 0.188% * 0.1439% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN PHE 21 18.70 +/- 3.27 0.009% * 0.0422% (0.15 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.767, support = 2.82, residual support = 44.2: * T HN ILE 29 - HN PHE 21 4.95 +/- 1.49 69.972% * 96.4963% (0.76 10.00 2.85 44.88) = 98.466% kept HN LEU 23 - HN PHE 21 6.11 +/- 0.62 30.028% * 3.5037% (1.00 1.00 0.55 1.12) = 1.534% kept Distance limit 5.05 A violated in 0 structures by 0.09 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.23, residual support = 26.5: * O HB3 PHE 21 - HN PHE 21 3.17 +/- 0.45 90.655% * 82.7501% (1.00 10.0 3.20 26.62) = 97.936% kept HE3 LYS+ 20 - HN PHE 21 5.45 +/- 1.34 9.249% * 17.0927% (0.92 1.0 4.48 19.72) = 2.064% kept HA1 GLY 58 - HN PHE 21 12.05 +/- 2.69 0.089% * 0.0789% (0.95 1.0 0.02 0.02) = 0.000% HB3 ASP- 115 - HN PHE 21 17.31 +/- 3.99 0.007% * 0.0783% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 4.54, residual support = 26.6: * QD PHE 21 - HN PHE 21 2.58 +/- 0.70 99.998% * 99.6115% (0.98 4.54 26.62) = 100.000% kept HD21 ASN 119 - HN PHE 21 22.81 +/- 4.50 0.002% * 0.3885% (0.87 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.53, support = 4.0, residual support = 19.4: * HG2 LYS+ 20 - HN PHE 21 4.21 +/- 0.88 81.218% * 58.0425% (0.53 4.04 19.72) = 98.239% kept HG LEU 74 - HN PHE 21 9.14 +/- 1.46 1.960% * 41.8056% (0.79 1.93 0.51) = 1.708% kept QG1 VAL 99 - HN PHE 21 7.27 +/- 2.55 16.822% * 0.1519% (0.28 0.02 0.02) = 0.053% Distance limit 5.17 A violated in 0 structures by 0.02 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 3.05, residual support = 26.6: * O HA PHE 21 - HN PHE 21 2.91 +/- 0.03 100.000% *100.0000% (0.92 10.0 3.05 26.62) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 14 chemical-shift based assignments, quality = 0.177, support = 3.68, residual support = 30.1: O HB2 LYS+ 117 - HN LYS+ 117 3.07 +/- 0.66 49.811% * 36.0646% (0.19 10.0 3.57 36.04) = 54.713% kept O HB3 LYS+ 117 - HN LYS+ 117 3.52 +/- 0.35 21.329% * 36.0646% (0.19 10.0 3.57 36.04) = 23.428% kept O HB3 PRO 116 - HN LYS+ 117 3.66 +/- 0.79 25.982% * 27.6229% (0.14 10.0 4.06 8.77) = 21.859% kept HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.83 2.691% * 0.0100% (0.05 1.0 0.02 36.04) = 0.001% HB3 LYS+ 113 - HN LYS+ 117 9.19 +/- 1.47 0.099% * 0.0361% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 12.69 +/- 3.05 0.034% * 0.0205% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 14.72 +/- 3.78 0.014% * 0.0361% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.99 +/- 2.67 0.022% * 0.0123% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 16.95 +/- 3.65 0.014% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 19.18 +/- 2.78 0.002% * 0.0289% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 20.62 +/- 3.83 0.002% * 0.0162% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 25.60 +/- 3.58 0.000% * 0.0349% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 29.96 +/- 3.87 0.000% * 0.0334% (0.17 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 29.06 +/- 6.51 0.000% * 0.0123% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 12 chemical-shift based assignments, quality = 0.144, support = 3.57, residual support = 36.0: HG3 LYS+ 117 - HN LYS+ 117 4.04 +/- 0.82 47.753% * 53.8088% (0.16 3.57 36.04) = 56.651% kept HG2 LYS+ 117 - HN LYS+ 117 4.03 +/- 0.72 44.390% * 44.2511% (0.13 3.57 36.04) = 43.308% kept QD1 LEU 90 - HN LYS+ 117 10.41 +/- 2.60 3.015% * 0.3412% (0.18 0.02 0.02) = 0.023% QG2 VAL 122 - HN LYS+ 117 9.75 +/- 3.00 2.434% * 0.2333% (0.12 0.02 0.02) = 0.013% QG1 VAL 122 - HN LYS+ 117 9.61 +/- 2.98 1.968% * 0.0714% (0.04 0.02 0.02) = 0.003% HB ILE 101 - HN LYS+ 117 13.58 +/- 2.68 0.124% * 0.3412% (0.18 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 117 13.98 +/- 3.32 0.202% * 0.1230% (0.06 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 13.15 +/- 1.91 0.064% * 0.3330% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 0.029% * 0.1604% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 22.56 +/- 3.75 0.007% * 0.1354% (0.07 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 18.29 +/- 3.22 0.009% * 0.0899% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 20.42 +/- 3.07 0.005% * 0.1113% (0.06 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 6 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: HB2 ARG+ 84 - HN LYS+ 108 17.42 +/- 3.59 31.754% * 27.3313% (0.84 0.02 0.02) = 45.811% kept HB VAL 94 - HN LYS+ 108 20.26 +/- 3.82 15.033% * 30.2057% (0.92 0.02 0.02) = 23.968% kept HB3 GLU- 18 - HN LYS+ 108 16.78 +/- 2.77 33.533% * 10.0994% (0.31 0.02 0.02) = 17.877% kept HB3 GLU- 50 - HN LYS+ 108 27.03 +/- 7.61 7.208% * 17.2155% (0.53 0.02 0.02) = 6.550% kept HB3 ARG+ 53 - HN LYS+ 108 27.57 +/- 8.33 9.268% * 10.0994% (0.31 0.02 0.02) = 4.941% kept HB ILE 48 - HN LYS+ 108 26.17 +/- 4.52 3.204% * 5.0488% (0.15 0.02 0.02) = 0.854% kept Distance limit 4.43 A violated in 20 structures by 8.76 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 19 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 32.1: * O HA LYS+ 108 - HN LYS+ 108 2.50 +/- 0.30 99.474% * 99.1589% (1.00 10.0 4.51 32.14) = 100.000% kept HA LYS+ 110 - HN LYS+ 108 7.00 +/- 0.97 0.487% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 108 15.09 +/- 2.66 0.008% * 0.0889% (0.90 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 26.98 +/- 9.11 0.007% * 0.0794% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 108 14.35 +/- 2.06 0.006% * 0.0903% (0.91 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 108 26.49 +/- 7.71 0.001% * 0.0989% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 16.74 +/- 2.74 0.002% * 0.0561% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 108 16.67 +/- 4.38 0.004% * 0.0174% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 19.62 +/- 4.70 0.001% * 0.0561% (0.57 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 15.58 +/- 2.58 0.003% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 17.43 +/- 3.46 0.002% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 28.39 +/- 9.13 0.001% * 0.0681% (0.69 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 108 19.46 +/- 3.69 0.001% * 0.0480% (0.48 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 25.76 +/- 7.95 0.001% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 27.98 +/- 6.01 0.000% * 0.0601% (0.61 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 28.51 +/- 7.86 0.000% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 28.86 +/- 4.25 0.000% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 28.29 +/- 5.73 0.000% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 27.97 +/- 4.36 0.000% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 5 chemical-shift based assignments, quality = 0.598, support = 0.02, residual support = 0.02: HA MET 118 - HN LYS+ 108 13.48 +/- 4.45 54.382% * 27.3614% (0.69 0.02 0.02) = 69.579% kept HA ASN 89 - HN LYS+ 108 14.35 +/- 2.06 29.624% * 12.0247% (0.30 0.02 0.02) = 16.657% kept HA PRO 31 - HN LYS+ 108 20.53 +/- 4.36 6.905% * 24.1598% (0.61 0.02 0.02) = 7.801% kept HA2 GLY 30 - HN LYS+ 108 19.82 +/- 3.64 7.758% * 12.2943% (0.31 0.02 0.02) = 4.460% kept HA VAL 40 - HN LYS+ 108 26.64 +/- 4.50 1.331% * 24.1598% (0.61 0.02 0.02) = 1.503% kept Distance limit 4.74 A violated in 20 structures by 6.24 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 32.1: * HG3 LYS+ 108 - HN LYS+ 108 4.09 +/- 0.68 99.406% * 96.4956% (1.00 3.66 32.14) = 99.998% kept HD3 LYS+ 113 - HN LYS+ 108 14.74 +/- 2.94 0.099% * 0.4571% (0.87 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 108 15.87 +/- 4.16 0.156% * 0.2772% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 108 18.13 +/- 4.14 0.241% * 0.1173% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LYS+ 108 26.56 +/- 8.77 0.029% * 0.4401% (0.84 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 108 18.09 +/- 3.08 0.028% * 0.1987% (0.38 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 108 22.38 +/- 4.70 0.011% * 0.4027% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 108 27.08 +/- 6.36 0.013% * 0.3196% (0.61 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 108 24.50 +/- 4.68 0.008% * 0.4027% (0.76 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 108 22.90 +/- 3.65 0.005% * 0.3620% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 108 27.72 +/- 4.68 0.003% * 0.5270% (1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.432, support = 3.85, residual support = 30.6: * O HB2 LYS+ 108 - HN LYS+ 108 2.85 +/- 0.46 49.025% * 92.2448% (0.45 10.0 3.91 32.14) = 93.585% kept HB3 GLU- 107 - HN LYS+ 108 2.92 +/- 0.63 50.061% * 6.1884% (0.20 1.0 3.04 7.50) = 6.411% kept HB VAL 105 - HN LYS+ 108 8.18 +/- 1.54 0.767% * 0.2017% (0.98 1.0 0.02 0.02) = 0.003% HB3 PRO 112 - HN LYS+ 108 12.22 +/- 2.33 0.070% * 0.1494% (0.73 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 108 15.46 +/- 3.74 0.028% * 0.2058% (1.00 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 108 12.76 +/- 2.02 0.028% * 0.1331% (0.65 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 108 15.12 +/- 2.93 0.011% * 0.1572% (0.76 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 108 17.07 +/- 2.79 0.004% * 0.1946% (0.95 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 108 20.27 +/- 4.97 0.004% * 0.1083% (0.53 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 20.41 +/- 4.48 0.003% * 0.0604% (0.29 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 108 29.78 +/- 4.50 0.000% * 0.1845% (0.90 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 108 26.43 +/- 4.10 0.000% * 0.1083% (0.53 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 108 27.40 +/- 5.11 0.000% * 0.0635% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 332 (8.10, 8.11, 122.55 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.19) kept Peak 333 (1.95, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.704, support = 2.83, residual support = 30.5: O HB VAL 122 - HN VAL 122 2.79 +/- 0.54 95.068% * 99.0698% (0.70 10.0 2.83 30.51) = 99.998% kept HG2 PRO 112 - HN VAL 122 13.49 +/- 4.24 1.592% * 0.0460% (0.33 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN CYS 121 6.04 +/- 0.82 1.505% * 0.0460% (0.33 1.0 0.02 7.55) = 0.001% HB3 GLU- 109 - HN VAL 122 12.40 +/- 4.36 0.243% * 0.0971% (0.69 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 11.93 +/- 2.55 0.143% * 0.1024% (0.73 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 10.79 +/- 3.34 0.194% * 0.0500% (0.36 1.0 0.02 1.41) = 0.000% HG2 PRO 112 - HN CYS 121 12.38 +/- 3.83 0.317% * 0.0214% (0.15 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 9.44 +/- 2.32 0.335% * 0.0179% (0.13 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 10.25 +/- 2.40 0.123% * 0.0476% (0.34 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 10.99 +/- 3.10 0.195% * 0.0232% (0.17 1.0 0.02 1.19) = 0.000% HB3 GLU- 109 - HN CYS 121 12.12 +/- 3.60 0.099% * 0.0451% (0.32 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.20 +/- 2.41 0.097% * 0.0385% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 21.21 +/- 5.30 0.036% * 0.0705% (0.50 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 21.08 +/- 5.10 0.040% * 0.0328% (0.23 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 19.98 +/- 4.00 0.004% * 0.0921% (0.65 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 28.09 +/- 8.35 0.002% * 0.0890% (0.63 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 20.26 +/- 3.48 0.003% * 0.0428% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 28.71 +/- 8.15 0.001% * 0.0414% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 22.04 +/- 5.04 0.002% * 0.0180% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 22.58 +/- 4.53 0.001% * 0.0084% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 30 chemical-shift based assignments, quality = 0.669, support = 2.82, residual support = 30.4: QG1 VAL 122 - HN VAL 122 2.53 +/- 0.70 59.721% * 39.9972% (0.70 2.83 30.51) = 65.025% kept QG2 VAL 122 - HN VAL 122 2.94 +/- 0.74 36.629% * 34.6177% (0.61 2.83 30.51) = 34.518% kept QG2 VAL 122 - HN CYS 121 5.47 +/- 1.07 0.895% * 9.8867% (0.28 1.74 7.55) = 0.241% QG1 VAL 122 - HN CYS 121 5.22 +/- 0.83 0.631% * 12.2740% (0.33 1.87 7.55) = 0.211% QG2 VAL 87 - HN VAL 122 9.37 +/- 3.21 1.352% * 0.1000% (0.25 0.02 0.02) = 0.004% QG2 VAL 87 - HN CYS 121 8.35 +/- 2.91 0.390% * 0.0464% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 9.42 +/- 2.70 0.059% * 0.1426% (0.36 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 13.59 +/- 3.96 0.152% * 0.0513% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 9.41 +/- 2.87 0.089% * 0.0663% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.55 +/- 0.85 0.015% * 0.2924% (0.73 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 11.79 +/- 3.14 0.022% * 0.1426% (0.36 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 14.14 +/- 3.03 0.009% * 0.1542% (0.38 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.35 +/- 1.17 0.006% * 0.1359% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.004% * 0.1489% (0.37 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.47 +/- 2.50 0.008% * 0.0663% (0.17 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 16.52 +/- 3.86 0.002% * 0.2542% (0.63 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 14.56 +/- 2.85 0.004% * 0.0716% (0.18 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 15.85 +/- 3.47 0.002% * 0.1181% (0.29 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 14.29 +/- 3.54 0.007% * 0.0238% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.001% * 0.0692% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 21.44 +/- 4.43 0.000% * 0.2930% (0.73 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 23.46 +/- 4.81 0.000% * 0.2904% (0.72 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.19 +/- 4.50 0.000% * 0.1314% (0.33 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 22.46 +/- 3.63 0.000% * 0.1100% (0.27 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 21.85 +/- 3.78 0.000% * 0.1362% (0.34 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 23.87 +/- 4.48 0.000% * 0.1350% (0.34 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 24.21 +/- 4.11 0.000% * 0.0904% (0.23 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 21.66 +/- 3.78 0.000% * 0.0610% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 22.79 +/- 2.64 0.000% * 0.0511% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 24.65 +/- 4.16 0.000% * 0.0420% (0.10 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 335 (3.93, 8.11, 122.55 ppm): 24 chemical-shift based assignments, quality = 0.618, support = 2.76, residual support = 23.7: O HA VAL 122 - HN VAL 122 2.88 +/- 0.04 31.596% * 60.5958% (0.73 10.0 2.80 30.51) = 60.199% kept O HB3 CYS 121 - HN CYS 121 3.00 +/- 0.54 32.000% * 27.5975% (0.33 10.0 2.21 15.98) = 27.768% kept HB3 CYS 121 - HN VAL 122 3.26 +/- 0.99 34.039% * 11.2413% (0.72 1.0 3.79 7.55) = 12.031% kept HA VAL 122 - HN CYS 121 5.12 +/- 0.44 1.178% * 0.0282% (0.34 1.0 0.02 7.55) = 0.001% HA1 GLY 114 - HN CYS 121 12.33 +/- 3.72 0.904% * 0.0182% (0.22 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 13.73 +/- 3.84 0.168% * 0.0392% (0.47 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.038% * 0.0582% (0.70 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.86 +/- 4.31 0.037% * 0.0559% (0.67 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.022% * 0.0271% (0.33 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 23.17 +/- 4.84 0.004% * 0.0446% (0.54 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 18.82 +/- 3.80 0.005% * 0.0260% (0.31 1.0 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 23.21 +/- 5.07 0.001% * 0.0526% (0.63 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 23.01 +/- 4.21 0.002% * 0.0207% (0.25 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 23.53 +/- 4.67 0.002% * 0.0168% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 19.08 +/- 3.77 0.002% * 0.0106% (0.13 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 22.20 +/- 4.44 0.001% * 0.0207% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 19.29 +/- 3.99 0.002% * 0.0049% (0.06 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 23.98 +/- 5.01 0.000% * 0.0244% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.94 +/- 4.77 0.000% * 0.0557% (0.67 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 23.30 +/- 4.08 0.001% * 0.0078% (0.09 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 22.94 +/- 4.39 0.001% * 0.0096% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.54 +/- 4.31 0.000% * 0.0259% (0.31 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 27.00 +/- 5.23 0.000% * 0.0124% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 27.56 +/- 4.62 0.000% * 0.0058% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 10 chemical-shift based assignments, quality = 0.399, support = 2.57, residual support = 14.2: O HB2 CYS 121 - HN CYS 121 3.28 +/- 0.49 60.938% * 70.2370% (0.32 10.0 2.22 15.98) = 78.879% kept HB2 CYS 121 - HN VAL 122 3.55 +/- 0.61 39.050% * 29.3490% (0.69 1.0 3.88 7.55) = 21.121% kept HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.001% * 0.1003% (0.46 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 28.62 +/- 7.17 0.001% * 0.1221% (0.56 1.0 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 18.87 +/- 3.25 0.003% * 0.0247% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN VAL 122 22.84 +/- 4.50 0.001% * 0.0356% (0.16 1.0 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 18.21 +/- 3.15 0.004% * 0.0115% (0.05 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.001% * 0.0466% (0.21 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 29.18 +/- 6.72 0.000% * 0.0567% (0.26 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN CYS 121 22.28 +/- 4.02 0.002% * 0.0165% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.498, support = 0.963, residual support = 1.32: HB3 PRO 104 - HN VAL 122 10.58 +/- 3.60 15.419% * 30.3722% (0.67 0.81 1.41) = 36.645% kept HG2 PRO 104 - HN VAL 122 10.64 +/- 3.45 11.614% * 33.2225% (0.53 1.12 1.41) = 30.192% kept HB3 PRO 104 - HN CYS 121 10.63 +/- 3.37 13.095% * 17.5650% (0.31 1.00 1.19) = 17.999% kept HG2 PRO 104 - HN CYS 121 10.80 +/- 3.32 12.373% * 14.4864% (0.25 1.05 1.19) = 14.026% kept HG2 GLN 102 - HN VAL 122 13.43 +/- 4.30 7.633% * 0.8151% (0.73 0.02 0.02) = 0.487% HG2 MET 126 - HN VAL 122 12.51 +/- 2.16 6.178% * 0.3351% (0.30 0.02 0.02) = 0.162% HG2 GLN 102 - HN CYS 121 13.45 +/- 3.96 4.755% * 0.3787% (0.34 0.02 0.02) = 0.141% HB2 LYS+ 113 - HN VAL 122 13.71 +/- 3.80 7.386% * 0.2033% (0.18 0.02 0.02) = 0.117% HB2 LYS+ 113 - HN CYS 121 12.71 +/- 3.70 12.254% * 0.0944% (0.08 0.02 0.02) = 0.091% HG2 MET 126 - HN CYS 121 13.85 +/- 2.68 4.465% * 0.1557% (0.14 0.02 0.02) = 0.054% HB3 GLU- 75 - HN VAL 122 20.50 +/- 5.09 1.334% * 0.3022% (0.27 0.02 0.02) = 0.032% HB3 GLU- 75 - HN CYS 121 20.41 +/- 5.05 2.149% * 0.1404% (0.13 0.02 0.02) = 0.024% HB2 ASP- 82 - HN VAL 122 20.35 +/- 3.28 0.220% * 0.8133% (0.73 0.02 0.02) = 0.014% HB2 ASP- 82 - HN CYS 121 19.59 +/- 3.06 0.295% * 0.3779% (0.34 0.02 0.02) = 0.009% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.173% * 0.2353% (0.21 0.02 0.02) = 0.003% HG3 GLU- 54 - HN VAL 122 29.82 +/-10.17 0.163% * 0.1258% (0.11 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 122 23.78 +/- 4.71 0.121% * 0.1428% (0.13 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.104% * 0.1093% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN CYS 121 23.24 +/- 4.16 0.144% * 0.0663% (0.06 0.02 0.02) = 0.001% HG3 GLU- 54 - HN CYS 121 30.64 +/- 9.87 0.127% * 0.0584% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 13 structures by 2.88 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 16 chemical-shift based assignments, quality = 0.578, support = 3.02, residual support = 10.8: O HA CYS 121 - HN VAL 122 2.89 +/- 0.57 42.086% * 67.9344% (0.73 10.0 3.40 7.55) = 61.139% kept O HA CYS 121 - HN CYS 121 2.67 +/- 0.25 57.572% * 31.5648% (0.34 10.0 2.43 15.98) = 38.860% kept HA LYS+ 111 - HN VAL 122 13.15 +/- 3.93 0.050% * 0.0493% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.024% * 0.0482% (0.52 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 11.46 +/- 3.79 0.078% * 0.0119% (0.13 1.0 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 10.67 +/- 3.86 0.135% * 0.0055% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 12.25 +/- 3.39 0.032% * 0.0229% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.013% * 0.0224% (0.24 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 23.50 +/- 7.82 0.002% * 0.0589% (0.63 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 19.42 +/- 3.70 0.001% * 0.0591% (0.64 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 23.53 +/- 7.81 0.001% * 0.0467% (0.50 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 26.63 +/- 4.95 0.001% * 0.0678% (0.73 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 24.18 +/- 7.56 0.001% * 0.0274% (0.29 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 19.51 +/- 3.79 0.001% * 0.0275% (0.30 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 24.26 +/- 7.64 0.001% * 0.0217% (0.23 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 27.19 +/- 4.29 0.000% * 0.0315% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 339 (1.18, 8.11, 122.55 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 0.31, residual support = 0.457: QG2 THR 106 - HN VAL 122 5.59 +/- 2.94 47.912% * 51.2127% (0.69 0.30 0.41) = 66.908% kept QG2 THR 106 - HN CYS 121 5.77 +/- 2.94 45.481% * 26.2253% (0.32 0.33 0.56) = 32.524% kept HB2 LEU 74 - HN VAL 122 18.17 +/- 4.35 4.234% * 3.5532% (0.72 0.02 0.02) = 0.410% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.681% * 3.4929% (0.71 0.02 0.02) = 0.065% HB2 LEU 74 - HN CYS 121 18.11 +/- 3.91 0.647% * 1.6509% (0.34 0.02 0.02) = 0.029% HB3 LYS+ 66 - HN VAL 122 26.50 +/- 5.53 0.285% * 3.5769% (0.73 0.02 0.02) = 0.028% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.412% * 1.6229% (0.33 0.02 0.02) = 0.018% HG3 PRO 59 - HN VAL 122 26.04 +/- 8.13 0.143% * 2.3191% (0.47 0.02 0.02) = 0.009% HB ILE 68 - HN VAL 122 24.55 +/- 3.88 0.055% * 2.4625% (0.50 0.02 0.02) = 0.004% HG3 PRO 59 - HN CYS 121 26.78 +/- 7.74 0.080% * 1.0775% (0.22 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN CYS 121 27.05 +/- 5.03 0.034% * 1.6620% (0.34 0.02 0.02) = 0.002% HB ILE 68 - HN CYS 121 24.93 +/- 3.76 0.036% * 1.1442% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 2 structures by 0.66 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 12 chemical-shift based assignments, quality = 0.0797, support = 3.57, residual support = 36.0: HG3 LYS+ 117 - HN LYS+ 117 4.04 +/- 0.82 47.692% * 56.3763% (0.09 3.57 36.04) = 61.341% kept HG2 LYS+ 117 - HN LYS+ 117 4.03 +/- 0.72 44.308% * 38.1276% (0.06 3.57 36.04) = 38.542% kept QD1 LEU 90 - HN LYS+ 117 10.41 +/- 2.60 3.013% * 0.7087% (0.20 0.02 0.02) = 0.049% QG2 VAL 122 - HN LYS+ 117 9.75 +/- 3.00 2.431% * 0.7526% (0.22 0.02 0.02) = 0.042% QG1 VAL 122 - HN LYS+ 117 9.61 +/- 2.98 1.965% * 0.4347% (0.13 0.02 0.02) = 0.019% QG2 VAL 125 - HN LYS+ 117 13.98 +/- 3.32 0.202% * 0.5868% (0.17 0.02 0.02) = 0.003% HB ILE 101 - HN LYS+ 117 13.58 +/- 2.68 0.124% * 0.4347% (0.13 0.02 0.02) = 0.001% QG1 VAL 80 - HN LYS+ 117 13.13 +/- 2.50 0.160% * 0.3156% (0.09 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 13.15 +/- 1.91 0.064% * 0.7263% (0.21 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 0.029% * 0.3644% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 22.56 +/- 3.75 0.007% * 0.6148% (0.18 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 20.42 +/- 3.07 0.005% * 0.5575% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.67, 8.11, 122.75 ppm): 14 chemical-shift based assignments, quality = 0.148, support = 1.83, residual support = 1.74: O HA LYS+ 120 - HN CYS 121 3.06 +/- 0.55 76.360% * 72.3266% (0.14 10.0 1.83 1.78) = 97.723% kept HA LYS+ 120 - HN VAL 122 5.51 +/- 0.81 4.218% * 24.4768% (0.43 1.0 2.07 0.02) = 1.827% kept HA ASN 119 - HN CYS 121 4.86 +/- 1.10 15.878% * 1.5467% (0.15 1.0 0.37 0.02) = 0.435% HA ASN 119 - HN VAL 122 7.53 +/- 1.61 3.304% * 0.2500% (0.45 1.0 0.02 0.02) = 0.015% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.160% * 0.1296% (0.24 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.051% * 0.0433% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 122 28.61 +/- 7.15 0.006% * 0.2500% (0.45 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 122 17.99 +/- 3.22 0.004% * 0.3436% (0.62 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN CYS 121 17.28 +/- 3.18 0.008% * 0.1146% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 122 18.39 +/- 3.96 0.004% * 0.1175% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 121 28.82 +/- 6.87 0.003% * 0.0834% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN CYS 121 18.79 +/- 3.70 0.003% * 0.0392% (0.07 1.0 0.02 0.02) = 0.000% HA THR 61 - HN VAL 122 28.15 +/- 6.34 0.000% * 0.2089% (0.38 1.0 0.02 0.02) = 0.000% HA THR 61 - HN CYS 121 28.83 +/- 5.71 0.000% * 0.0697% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 343 (8.10, 8.11, 122.75 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.12) kept Peak 344 (0.89, 8.11, 122.75 ppm): 28 chemical-shift based assignments, quality = 0.565, support = 2.82, residual support = 30.4: QG1 VAL 122 - HN VAL 122 2.53 +/- 0.70 59.865% * 47.1418% (0.62 2.83 30.51) = 70.177% kept QG2 VAL 122 - HN VAL 122 2.94 +/- 0.74 36.642% * 32.3821% (0.43 2.83 30.51) = 29.505% kept QG1 VAL 122 - HN CYS 121 5.22 +/- 0.83 0.631% * 10.3894% (0.21 1.87 7.55) = 0.163% QG2 VAL 122 - HN CYS 121 5.47 +/- 1.07 0.895% * 6.6417% (0.14 1.74 7.55) = 0.148% QG2 VAL 87 - HN VAL 122 9.37 +/- 3.21 1.352% * 0.1622% (0.30 0.02 0.02) = 0.005% QG2 VAL 87 - HN CYS 121 8.35 +/- 2.91 0.390% * 0.0541% (0.10 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 122 9.42 +/- 2.70 0.059% * 0.2156% (0.40 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 9.41 +/- 2.87 0.089% * 0.0720% (0.13 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.55 +/- 0.85 0.015% * 0.3153% (0.59 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 11.79 +/- 3.14 0.022% * 0.1137% (0.21 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 14.14 +/- 3.03 0.009% * 0.1251% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.004% * 0.1731% (0.32 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 16.52 +/- 3.86 0.002% * 0.3217% (0.60 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.35 +/- 1.17 0.006% * 0.1052% (0.20 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.47 +/- 2.50 0.008% * 0.0379% (0.07 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 14.56 +/- 2.85 0.004% * 0.0417% (0.08 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 15.85 +/- 3.47 0.002% * 0.1073% (0.20 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 21.44 +/- 4.43 0.000% * 0.3217% (0.60 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.001% * 0.0578% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 23.46 +/- 4.81 0.000% * 0.3077% (0.58 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.19 +/- 4.50 0.000% * 0.2022% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 22.46 +/- 3.63 0.000% * 0.1754% (0.33 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 24.21 +/- 4.11 0.000% * 0.1494% (0.28 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 21.85 +/- 3.78 0.000% * 0.1073% (0.20 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 23.87 +/- 4.48 0.000% * 0.1027% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 21.66 +/- 3.78 0.000% * 0.0675% (0.13 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 22.79 +/- 2.64 0.000% * 0.0585% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 24.65 +/- 4.16 0.000% * 0.0499% (0.09 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.11, 122.75 ppm): 20 chemical-shift based assignments, quality = 0.624, support = 2.83, residual support = 30.5: O HB VAL 122 - HN VAL 122 2.79 +/- 0.54 94.629% * 99.2524% (0.62 10.0 2.83 30.51) = 99.998% kept HB VAL 122 - HN CYS 121 6.04 +/- 0.82 1.485% * 0.0331% (0.21 1.0 0.02 7.55) = 0.001% HG2 PRO 112 - HN VAL 122 13.49 +/- 4.24 1.589% * 0.0306% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 12.40 +/- 4.36 0.241% * 0.0990% (0.62 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 11.93 +/- 2.55 0.143% * 0.0973% (0.61 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 10.79 +/- 3.34 0.193% * 0.0642% (0.40 1.0 0.02 1.41) = 0.000% HB2 LYS+ 108 - HN VAL 122 12.53 +/- 4.59 0.258% * 0.0196% (0.12 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 10.99 +/- 3.10 0.194% * 0.0214% (0.13 1.0 0.02 1.19) = 0.000% HG3 PRO 116 - HN CYS 121 10.25 +/- 2.40 0.123% * 0.0325% (0.20 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 12.38 +/- 3.83 0.316% * 0.0102% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 12.12 +/- 3.60 0.096% * 0.0330% (0.21 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 9.44 +/- 2.32 0.335% * 0.0083% (0.05 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.20 +/- 2.41 0.097% * 0.0247% (0.16 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 21.21 +/- 5.30 0.036% * 0.0522% (0.33 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 12.75 +/- 4.24 0.215% * 0.0066% (0.04 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 21.08 +/- 5.10 0.040% * 0.0174% (0.11 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 19.98 +/- 4.00 0.004% * 0.0759% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 28.09 +/- 8.35 0.002% * 0.0721% (0.45 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 20.26 +/- 3.48 0.002% * 0.0253% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 28.71 +/- 8.15 0.001% * 0.0240% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.53, support = 2.8, residual support = 24.4: O HA VAL 122 - HN VAL 122 2.88 +/- 0.04 31.596% * 66.0429% (0.62 10.0 2.80 30.51) = 65.612% kept O HB3 CYS 121 - HN CYS 121 3.00 +/- 0.54 32.000% * 21.3152% (0.20 10.0 2.21 15.98) = 21.447% kept HB3 CYS 121 - HN VAL 122 3.26 +/- 0.99 34.039% * 12.0896% (0.60 1.0 3.79 7.55) = 12.939% kept HA VAL 122 - HN CYS 121 5.12 +/- 0.44 1.178% * 0.0220% (0.21 1.0 0.02 7.55) = 0.001% HA1 GLY 114 - HN CYS 121 12.33 +/- 3.72 0.904% * 0.0152% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 13.73 +/- 3.84 0.168% * 0.0455% (0.43 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.038% * 0.0637% (0.60 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.86 +/- 4.31 0.037% * 0.0594% (0.56 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.022% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 23.17 +/- 4.84 0.004% * 0.0494% (0.47 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 18.82 +/- 3.80 0.005% * 0.0198% (0.19 1.0 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 23.21 +/- 5.07 0.001% * 0.0553% (0.52 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 23.53 +/- 4.67 0.002% * 0.0165% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 23.01 +/- 4.21 0.002% * 0.0165% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 19.08 +/- 3.77 0.002% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 22.20 +/- 4.44 0.001% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 19.29 +/- 3.99 0.002% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.94 +/- 4.77 0.000% * 0.0610% (0.58 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 23.98 +/- 5.01 0.000% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 23.30 +/- 4.08 0.001% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 22.94 +/- 4.39 0.001% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.54 +/- 4.31 0.000% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 27.00 +/- 5.23 0.000% * 0.0134% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 27.56 +/- 4.62 0.000% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 22 chemical-shift based assignments, quality = 0.412, support = 0.903, residual support = 1.33: HB3 PRO 104 - HN VAL 122 10.58 +/- 3.60 12.841% * 45.2260% (0.60 0.81 1.41) = 54.346% kept HG2 PRO 104 - HN VAL 122 10.64 +/- 3.45 8.985% * 22.2284% (0.21 1.12 1.41) = 18.690% kept HB3 PRO 104 - HN CYS 121 10.63 +/- 3.37 10.562% * 18.7840% (0.20 1.00 1.19) = 18.566% kept HG2 PRO 104 - HN CYS 121 10.80 +/- 3.32 9.889% * 6.9609% (0.07 1.05 1.19) = 6.442% kept HG2 GLN 102 - HN VAL 122 13.43 +/- 4.30 6.695% * 0.9297% (0.50 0.02 0.02) = 0.582% kept HG2 MET 126 - HN VAL 122 12.51 +/- 2.16 3.756% * 0.9297% (0.50 0.02 0.02) = 0.327% HB2 LYS+ 113 - HN VAL 122 13.71 +/- 3.80 4.547% * 0.7042% (0.38 0.02 0.02) = 0.300% HB2 LYS+ 113 - HN CYS 121 12.71 +/- 3.70 8.927% * 0.2350% (0.13 0.02 0.02) = 0.196% HG3 GLU- 109 - HN VAL 122 13.24 +/- 4.62 9.903% * 0.1571% (0.08 0.02 0.02) = 0.146% HG2 GLN 102 - HN CYS 121 13.45 +/- 3.96 4.055% * 0.3102% (0.17 0.02 0.02) = 0.118% HG3 MET 126 - HN VAL 122 12.49 +/- 2.41 3.980% * 0.2033% (0.11 0.02 0.02) = 0.076% HG2 MET 126 - HN CYS 121 13.85 +/- 2.68 2.600% * 0.3102% (0.17 0.02 0.02) = 0.075% HB3 GLU- 75 - HN VAL 122 20.50 +/- 5.09 1.173% * 0.3319% (0.18 0.02 0.02) = 0.036% HG3 GLU- 109 - HN CYS 121 12.88 +/- 3.82 6.734% * 0.0524% (0.03 0.02 0.02) = 0.033% HB3 GLU- 75 - HN CYS 121 20.41 +/- 5.05 1.981% * 0.1107% (0.06 0.02 0.02) = 0.021% HG3 MET 126 - HN CYS 121 13.70 +/- 2.73 2.707% * 0.0678% (0.04 0.02 0.02) = 0.017% HB2 ASP- 82 - HN VAL 122 20.35 +/- 3.28 0.152% * 0.9697% (0.52 0.02 0.02) = 0.014% HB2 ASP- 82 - HN CYS 121 19.59 +/- 3.06 0.212% * 0.3236% (0.17 0.02 0.02) = 0.006% HG3 GLU- 54 - HN VAL 122 29.82 +/-10.17 0.109% * 0.5205% (0.28 0.02 0.02) = 0.005% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.057% * 0.3531% (0.19 0.02 0.02) = 0.002% HG3 GLU- 54 - HN CYS 121 30.64 +/- 9.87 0.092% * 0.1737% (0.09 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.044% * 0.1178% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 11 structures by 2.40 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 10 chemical-shift based assignments, quality = 0.194, support = 0.307, residual support = 0.445: QG2 THR 106 - HN VAL 122 5.59 +/- 2.94 47.994% * 48.5102% (0.23 0.30 0.41) = 73.486% kept QG2 THR 106 - HN CYS 121 5.77 +/- 2.94 45.549% * 17.8403% (0.08 0.33 0.56) = 25.648% kept HB2 LEU 74 - HN VAL 122 18.17 +/- 4.35 4.262% * 4.1660% (0.30 0.02 0.02) = 0.560% kept HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.696% * 8.1722% (0.60 0.02 0.02) = 0.180% HB3 LYS+ 66 - HN VAL 122 26.50 +/- 5.53 0.287% * 4.5030% (0.33 0.02 0.02) = 0.041% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.425% * 2.7270% (0.20 0.02 0.02) = 0.037% HB2 LEU 74 - HN CYS 121 18.11 +/- 3.91 0.659% * 1.3901% (0.10 0.02 0.02) = 0.029% HB ILE 68 - HN VAL 122 24.55 +/- 3.88 0.056% * 8.3893% (0.61 0.02 0.02) = 0.015% HB ILE 68 - HN CYS 121 24.93 +/- 3.76 0.037% * 2.7994% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 66 - HN CYS 121 27.05 +/- 5.03 0.034% * 1.5026% (0.11 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.39 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 349 (2.35, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 2.67, residual support = 13.7: O HB2 CYS 121 - HN CYS 121 3.28 +/- 0.49 60.939% * 62.9098% (0.21 10.0 2.22 15.98) = 72.841% kept HB2 CYS 121 - HN VAL 122 3.55 +/- 0.61 39.052% * 36.6032% (0.62 1.0 3.88 7.55) = 27.159% kept HB2 TYR 83 - HN VAL 122 18.87 +/- 3.25 0.003% * 0.0649% (0.21 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 28.62 +/- 7.17 0.001% * 0.1836% (0.60 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.001% * 0.1167% (0.38 1.0 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 18.21 +/- 3.15 0.004% * 0.0217% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 29.18 +/- 6.72 0.000% * 0.0613% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.001% * 0.0390% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 12 chemical-shift based assignments, quality = 0.865, support = 3.57, residual support = 36.0: HG3 LYS+ 117 - HN LYS+ 117 4.04 +/- 0.82 47.429% * 48.5150% (0.85 3.57 36.04) = 51.169% kept HG2 LYS+ 117 - HN LYS+ 117 4.03 +/- 0.72 43.663% * 50.2710% (0.88 3.57 36.04) = 48.811% kept QD1 LEU 90 - HN LYS+ 117 10.41 +/- 2.60 2.989% * 0.1370% (0.43 0.02 0.02) = 0.009% QG2 VAL 122 - HN LYS+ 117 9.75 +/- 3.00 2.622% * 0.0557% (0.17 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN LYS+ 117 9.81 +/- 1.66 1.107% * 0.1157% (0.36 0.02 0.02) = 0.003% HG3 LYS+ 113 - HN LYS+ 117 9.99 +/- 2.05 1.580% * 0.0702% (0.22 0.02 0.02) = 0.002% HB ILE 101 - HN LYS+ 117 13.58 +/- 2.68 0.125% * 0.2441% (0.76 0.02 0.02) = 0.001% QD2 LEU 17 - HN LYS+ 117 10.95 +/- 1.60 0.299% * 0.0493% (0.15 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 14.98 +/- 3.03 0.084% * 0.0960% (0.30 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 13.15 +/- 1.91 0.064% * 0.1262% (0.39 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 0.029% * 0.1155% (0.36 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 18.29 +/- 3.22 0.009% * 0.2044% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Peak 352 (1.80, 8.21, 122.47 ppm): 14 chemical-shift based assignments, quality = 0.826, support = 3.68, residual support = 30.3: O HB2 LYS+ 117 - HN LYS+ 117 3.07 +/- 0.66 49.811% * 36.3836% (0.87 10.0 3.57 36.04) = 55.121% kept O HB3 LYS+ 117 - HN LYS+ 117 3.52 +/- 0.35 21.329% * 36.7084% (0.88 10.0 3.57 36.04) = 23.813% kept O HB3 PRO 116 - HN LYS+ 117 3.66 +/- 0.79 25.982% * 26.6558% (0.64 10.0 4.06 8.77) = 21.065% kept HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.83 2.691% * 0.0113% (0.27 1.0 0.02 36.04) = 0.001% HB3 LYS+ 113 - HN LYS+ 117 9.19 +/- 1.47 0.099% * 0.0364% (0.87 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 12.69 +/- 3.05 0.034% * 0.0223% (0.53 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 14.72 +/- 3.78 0.014% * 0.0366% (0.88 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.99 +/- 2.67 0.022% * 0.0113% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 16.95 +/- 3.65 0.014% * 0.0082% (0.20 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 19.18 +/- 2.78 0.002% * 0.0281% (0.67 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 20.62 +/- 3.83 0.002% * 0.0179% (0.43 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 25.60 +/- 3.58 0.000% * 0.0360% (0.86 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 29.96 +/- 3.87 0.000% * 0.0329% (0.79 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 29.06 +/- 6.51 0.000% * 0.0113% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 10 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: QB ALA 91 - HN LYS+ 117 12.16 +/- 2.94 37.960% * 11.2899% (0.67 0.02 0.02) = 42.497% kept HG2 LYS+ 78 - HN LYS+ 117 19.34 +/- 3.70 7.298% * 14.7401% (0.88 0.02 0.02) = 10.668% kept HB3 LYS+ 20 - HN LYS+ 117 16.19 +/- 2.14 7.194% * 14.7729% (0.88 0.02 0.02) = 10.539% kept HB2 LYS+ 20 - HN LYS+ 117 16.16 +/- 2.22 7.361% * 12.8145% (0.76 0.02 0.02) = 9.354% kept HG3 ARG+ 22 - HN LYS+ 117 18.23 +/- 4.54 8.882% * 8.3638% (0.50 0.02 0.02) = 7.367% kept HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 9.373% * 7.4628% (0.45 0.02 0.02) = 6.936% kept HG13 ILE 19 - HN LYS+ 117 17.33 +/- 2.15 5.127% * 7.7724% (0.46 0.02 0.02) = 3.952% kept HD3 LYS+ 20 - HN LYS+ 117 16.05 +/- 1.93 7.855% * 5.0392% (0.30 0.02 0.02) = 3.925% kept HG3 LYS+ 20 - HN LYS+ 117 16.33 +/- 2.26 7.765% * 4.1074% (0.24 0.02 0.02) = 3.163% kept QG2 THR 39 - HN LYS+ 117 23.49 +/- 3.53 1.183% * 13.6371% (0.81 0.02 0.02) = 1.599% kept Distance limit 5.50 A violated in 18 structures by 4.19 A, eliminated. Peak unassigned. Peak 354 (4.36, 8.21, 122.47 ppm): 12 chemical-shift based assignments, quality = 0.881, support = 3.57, residual support = 36.0: O HA LYS+ 117 - HN LYS+ 117 2.60 +/- 0.29 99.957% * 99.2799% (0.88 10.0 3.57 36.04) = 100.000% kept HA ASN 89 - HN LYS+ 117 10.96 +/- 1.58 0.033% * 0.0782% (0.69 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 117 17.32 +/- 3.08 0.003% * 0.0990% (0.88 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 22.42 +/- 6.67 0.002% * 0.0916% (0.81 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 117 22.20 +/- 6.14 0.002% * 0.0973% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 19.29 +/- 3.12 0.001% * 0.0339% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 27.04 +/- 6.03 0.000% * 0.0642% (0.57 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 28.44 +/- 6.95 0.000% * 0.0522% (0.46 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 28.13 +/- 5.26 0.000% * 0.0562% (0.50 1.0 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 27.45 +/- 4.61 0.000% * 0.0759% (0.67 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 27.19 +/- 5.32 0.000% * 0.0306% (0.27 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 28.53 +/- 5.02 0.000% * 0.0408% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.78, 8.21, 122.47 ppm): 6 chemical-shift based assignments, quality = 0.873, support = 2.42, residual support = 8.77: O HA PRO 116 - HN LYS+ 117 2.71 +/- 0.50 89.163% * 99.7514% (0.87 10.0 2.42 8.77) = 99.993% kept HA ASP- 115 - HN LYS+ 117 5.54 +/- 0.99 3.675% * 0.0998% (0.87 1.0 0.02 0.02) = 0.004% HA LYS+ 113 - HN LYS+ 117 8.28 +/- 1.60 2.449% * 0.0873% (0.76 1.0 0.02 0.02) = 0.002% HA MET 118 - HN LYS+ 117 4.84 +/- 0.53 4.672% * 0.0155% (0.14 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 117 10.96 +/- 1.58 0.041% * 0.0261% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 117 25.67 +/- 3.67 0.000% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 356 (3.93, 8.07, 122.58 ppm): 24 chemical-shift based assignments, quality = 0.691, support = 2.48, residual support = 19.7: O HB3 CYS 121 - HN CYS 121 3.00 +/- 0.54 32.000% * 64.8782% (0.85 10.0 2.21 15.98) = 65.305% kept O HA VAL 122 - HN VAL 122 2.88 +/- 0.04 31.596% * 28.9609% (0.38 10.0 2.80 30.51) = 28.783% kept HB3 CYS 121 - HN VAL 122 3.26 +/- 0.99 34.039% * 5.5178% (0.38 1.0 3.79 7.55) = 5.908% kept HA VAL 122 - HN CYS 121 5.12 +/- 0.44 1.178% * 0.0644% (0.85 1.0 0.02 7.55) = 0.002% HA1 GLY 114 - HN CYS 121 12.33 +/- 3.72 0.904% * 0.0368% (0.48 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 13.73 +/- 3.84 0.168% * 0.0165% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.022% * 0.0624% (0.82 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.038% * 0.0280% (0.37 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.86 +/- 4.31 0.037% * 0.0282% (0.37 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 18.82 +/- 3.80 0.005% * 0.0628% (0.83 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 23.17 +/- 4.84 0.004% * 0.0209% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 23.01 +/- 4.21 0.002% * 0.0466% (0.61 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 23.98 +/- 5.01 0.000% * 0.0600% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 19.29 +/- 3.99 0.002% * 0.0088% (0.12 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 23.30 +/- 4.08 0.001% * 0.0222% (0.29 1.0 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 23.21 +/- 5.07 0.001% * 0.0270% (0.36 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 22.94 +/- 4.39 0.001% * 0.0267% (0.35 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 23.53 +/- 4.67 0.002% * 0.0100% (0.13 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 22.20 +/- 4.44 0.001% * 0.0120% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 19.08 +/- 3.77 0.002% * 0.0040% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.54 +/- 4.31 0.000% * 0.0593% (0.78 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.94 +/- 4.77 0.000% * 0.0267% (0.35 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 27.56 +/- 4.62 0.000% * 0.0137% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 27.00 +/- 5.23 0.000% * 0.0061% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.17, 8.07, 122.58 ppm): 12 chemical-shift based assignments, quality = 0.711, support = 0.323, residual support = 0.516: QG2 THR 106 - HN CYS 121 5.77 +/- 2.94 45.481% * 56.3410% (0.85 0.33 0.56) = 69.729% kept QG2 THR 106 - HN VAL 122 5.59 +/- 2.94 47.912% * 22.9722% (0.38 0.30 0.41) = 29.951% kept HB2 LEU 74 - HN VAL 122 18.17 +/- 4.35 4.234% * 1.4713% (0.37 0.02 0.02) = 0.170% HB2 LEU 74 - HN CYS 121 18.11 +/- 3.91 0.647% * 3.2741% (0.83 0.02 0.02) = 0.058% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.412% * 3.3257% (0.84 0.02 0.02) = 0.037% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.681% * 1.4945% (0.38 0.02 0.02) = 0.028% HB3 LYS+ 66 - HN VAL 122 26.50 +/- 5.53 0.285% * 1.4422% (0.36 0.02 0.02) = 0.011% HG3 PRO 59 - HN CYS 121 26.78 +/- 7.74 0.080% * 2.9428% (0.74 0.02 0.02) = 0.006% HG3 PRO 59 - HN VAL 122 26.04 +/- 8.13 0.143% * 1.3224% (0.33 0.02 0.02) = 0.005% HB3 LYS+ 66 - HN CYS 121 27.05 +/- 5.03 0.034% * 3.2092% (0.81 0.02 0.02) = 0.003% HB ILE 68 - HN CYS 121 24.93 +/- 3.76 0.036% * 1.5210% (0.38 0.02 0.02) = 0.001% HB ILE 68 - HN VAL 122 24.55 +/- 3.88 0.055% * 0.6835% (0.17 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 2 structures by 0.71 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 358 (4.42, 8.07, 122.58 ppm): 16 chemical-shift based assignments, quality = 0.714, support = 2.67, residual support = 13.9: O HA CYS 121 - HN CYS 121 2.67 +/- 0.25 57.689% * 68.6322% (0.83 10.0 2.43 15.98) = 75.269% kept O HA CYS 121 - HN VAL 122 2.89 +/- 0.57 42.181% * 30.8415% (0.37 10.0 3.40 7.55) = 24.731% kept HA LYS+ 111 - HN CYS 121 12.25 +/- 3.39 0.032% * 0.0617% (0.74 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 13.15 +/- 3.93 0.050% * 0.0277% (0.33 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.013% * 0.0501% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.025% * 0.0225% (0.27 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 23.50 +/- 7.82 0.002% * 0.0232% (0.28 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 24.18 +/- 7.56 0.001% * 0.0516% (0.62 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 19.51 +/- 3.79 0.001% * 0.0606% (0.73 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 24.26 +/- 7.64 0.001% * 0.0594% (0.72 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 23.53 +/- 7.81 0.001% * 0.0267% (0.32 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 19.42 +/- 3.70 0.001% * 0.0272% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 26.63 +/- 4.95 0.001% * 0.0302% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN CYS 121 19.45 +/- 3.61 0.001% * 0.0125% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 27.19 +/- 4.29 0.000% * 0.0673% (0.81 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 122 18.72 +/- 3.77 0.001% * 0.0056% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 24 chemical-shift based assignments, quality = 0.308, support = 2.83, residual support = 30.5: O HB VAL 122 - HN VAL 122 2.79 +/- 0.54 95.050% * 97.1099% (0.31 10.0 2.83 30.51) = 99.992% kept HB VAL 122 - HN CYS 121 6.04 +/- 0.82 1.504% * 0.2161% (0.69 1.0 0.02 7.55) = 0.004% HG2 PRO 112 - HN VAL 122 13.49 +/- 4.24 1.592% * 0.0833% (0.26 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN CYS 121 12.38 +/- 3.83 0.317% * 0.1854% (0.59 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN CYS 121 9.44 +/- 2.32 0.335% * 0.1637% (0.52 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN CYS 121 10.25 +/- 2.40 0.123% * 0.2420% (0.77 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 12.40 +/- 4.36 0.242% * 0.0927% (0.29 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 12.12 +/- 3.60 0.099% * 0.2062% (0.65 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 11.93 +/- 2.55 0.143% * 0.1088% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 10.99 +/- 3.10 0.195% * 0.0750% (0.24 1.0 0.02 1.19) = 0.000% HB2 GLU- 75 - HN CYS 121 21.08 +/- 5.10 0.040% * 0.2420% (0.77 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.20 +/- 2.41 0.097% * 0.0736% (0.23 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 10.79 +/- 3.34 0.194% * 0.0337% (0.11 1.0 0.02 1.41) = 0.000% HB2 GLU- 75 - HN VAL 122 21.21 +/- 5.30 0.036% * 0.1088% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 20.26 +/- 3.48 0.003% * 0.2693% (0.85 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 19.98 +/- 4.00 0.004% * 0.1210% (0.38 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 28.71 +/- 8.15 0.001% * 0.2675% (0.85 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 22.48 +/- 7.01 0.006% * 0.0416% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 28.09 +/- 8.35 0.002% * 0.1202% (0.38 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 21.85 +/- 7.26 0.012% * 0.0187% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 22.58 +/- 4.53 0.001% * 0.0921% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 22.04 +/- 5.04 0.002% * 0.0414% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.67 +/- 6.01 0.001% * 0.0601% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.48 +/- 6.02 0.001% * 0.0270% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.36, 8.07, 122.58 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 2.31, residual support = 15.5: O HB2 CYS 121 - HN CYS 121 3.28 +/- 0.49 60.938% * 91.7468% (0.84 10.0 2.22 15.98) = 94.705% kept HB2 CYS 121 - HN VAL 122 3.55 +/- 0.61 39.050% * 8.0046% (0.38 1.0 3.88 7.55) = 5.295% kept HB2 TYR 83 - HN CYS 121 18.21 +/- 3.15 0.004% * 0.0185% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 29.18 +/- 6.72 0.000% * 0.0782% (0.72 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.001% * 0.0584% (0.53 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN CYS 121 22.28 +/- 4.02 0.002% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 28.62 +/- 7.17 0.001% * 0.0351% (0.32 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.001% * 0.0262% (0.24 1.0 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 18.87 +/- 3.25 0.003% * 0.0083% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN VAL 122 22.84 +/- 4.50 0.001% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.84) kept HN VAL 122 - HN VAL 122 (0.17) kept Peak 362 (0.88, 8.07, 122.58 ppm): 32 chemical-shift based assignments, quality = 0.356, support = 2.81, residual support = 30.0: QG1 VAL 122 - HN VAL 122 2.53 +/- 0.70 59.652% * 19.0733% (0.33 2.83 30.51) = 58.637% kept QG2 VAL 122 - HN VAL 122 2.94 +/- 0.74 36.511% * 20.8001% (0.36 2.83 30.51) = 39.138% kept QG2 VAL 122 - HN CYS 121 5.47 +/- 1.07 0.893% * 28.4508% (0.81 1.74 7.55) = 1.309% kept QG1 VAL 122 - HN CYS 121 5.22 +/- 0.83 0.630% * 28.0324% (0.74 1.87 7.55) = 0.910% kept QG2 VAL 87 - HN VAL 122 9.37 +/- 3.21 1.351% * 0.0346% (0.09 0.02 0.02) = 0.002% QG2 VAL 87 - HN CYS 121 8.35 +/- 2.91 0.389% * 0.0770% (0.19 0.02 0.02) = 0.002% QG2 VAL 105 - HN CYS 121 9.41 +/- 2.87 0.089% * 0.1180% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN CYS 121 8.27 +/- 2.55 0.141% * 0.0606% (0.15 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 13.59 +/- 3.96 0.152% * 0.0432% (0.11 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 9.42 +/- 2.70 0.059% * 0.0530% (0.13 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 11.79 +/- 3.14 0.022% * 0.1006% (0.25 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.55 +/- 0.85 0.015% * 0.1524% (0.38 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.35 +/- 1.17 0.006% * 0.3391% (0.84 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.47 +/- 2.50 0.008% * 0.2238% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 10.36 +/- 3.04 0.050% * 0.0272% (0.07 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 14.14 +/- 3.03 0.009% * 0.1068% (0.26 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 14.56 +/- 2.85 0.004% * 0.2377% (0.59 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 14.29 +/- 3.54 0.007% * 0.0962% (0.24 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 15.85 +/- 3.47 0.002% * 0.2512% (0.62 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.004% * 0.0772% (0.19 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 16.52 +/- 3.86 0.002% * 0.1129% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.001% * 0.1719% (0.43 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 21.85 +/- 3.78 0.000% * 0.3339% (0.83 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 23.87 +/- 4.48 0.000% * 0.3429% (0.85 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 21.44 +/- 4.43 0.000% * 0.1500% (0.37 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 23.46 +/- 4.81 0.000% * 0.1541% (0.38 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 21.66 +/- 3.78 0.000% * 0.1068% (0.26 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.19 +/- 4.50 0.000% * 0.0480% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 22.46 +/- 3.63 0.000% * 0.0388% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 22.79 +/- 2.64 0.000% * 0.0863% (0.21 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 24.65 +/- 4.16 0.000% * 0.0685% (0.17 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 24.21 +/- 4.11 0.000% * 0.0308% (0.08 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 363 (2.17, 8.07, 122.58 ppm): 18 chemical-shift based assignments, quality = 0.592, support = 1.01, residual support = 1.25: HG2 PRO 104 - HN CYS 121 10.80 +/- 3.32 13.674% * 38.5101% (0.79 1.05 1.19) = 37.579% kept HB3 PRO 104 - HN CYS 121 10.63 +/- 3.37 15.575% * 28.8936% (0.62 1.00 1.19) = 32.115% kept HG2 PRO 104 - HN VAL 122 10.64 +/- 3.45 12.568% * 18.4403% (0.36 1.12 1.41) = 16.539% kept HB3 PRO 104 - HN VAL 122 10.58 +/- 3.60 17.485% * 10.4316% (0.28 0.81 1.41) = 13.016% kept HG2 GLN 102 - HN CYS 121 13.45 +/- 3.96 5.396% * 0.7311% (0.79 0.02 0.02) = 0.282% HG2 GLN 102 - HN VAL 122 13.43 +/- 4.30 8.292% * 0.3285% (0.36 0.02 0.02) = 0.194% HG2 MET 126 - HN CYS 121 13.85 +/- 2.68 5.288% * 0.1763% (0.19 0.02 0.02) = 0.067% HB3 GLU- 75 - HN CYS 121 20.41 +/- 5.05 2.332% * 0.3383% (0.37 0.02 0.02) = 0.056% HG2 MET 126 - HN VAL 122 12.51 +/- 2.16 8.017% * 0.0792% (0.09 0.02 0.02) = 0.045% HG3 GLN 102 - HN CYS 121 13.48 +/- 3.61 3.942% * 0.1222% (0.13 0.02 0.02) = 0.034% HB2 ASP- 82 - HN CYS 121 19.59 +/- 3.06 0.426% * 0.7103% (0.77 0.02 0.02) = 0.022% HB3 GLU- 75 - HN VAL 122 20.50 +/- 5.09 1.595% * 0.1520% (0.16 0.02 0.02) = 0.017% HG3 GLN 102 - HN VAL 122 13.66 +/- 4.02 4.402% * 0.0549% (0.06 0.02 0.02) = 0.017% HB2 ASP- 82 - HN VAL 122 20.35 +/- 3.28 0.324% * 0.3192% (0.35 0.02 0.02) = 0.007% HB3 LYS+ 78 - HN CYS 121 23.24 +/- 4.16 0.205% * 0.2702% (0.29 0.02 0.02) = 0.004% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.111% * 0.2214% (0.24 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 122 23.78 +/- 4.71 0.183% * 0.1214% (0.13 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.184% * 0.0995% (0.11 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 15 structures by 3.35 A, eliminated. Peak unassigned. Peak 364 (0.86, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.19, support = 3.57, residual support = 36.0: HG3 LYS+ 117 - HN LYS+ 117 4.04 +/- 0.82 47.688% * 54.4501% (0.21 3.57 36.04) = 57.531% kept HG2 LYS+ 117 - HN LYS+ 117 4.03 +/- 0.72 44.304% * 43.2144% (0.17 3.57 36.04) = 42.420% kept QD1 LEU 90 - HN LYS+ 117 10.41 +/- 2.60 3.013% * 0.3910% (0.27 0.02 0.02) = 0.026% QG2 VAL 122 - HN LYS+ 117 9.75 +/- 3.00 2.430% * 0.2897% (0.20 0.02 0.02) = 0.016% QG1 VAL 122 - HN LYS+ 117 9.61 +/- 2.98 1.965% * 0.0995% (0.07 0.02 0.02) = 0.004% HB ILE 101 - HN LYS+ 117 13.58 +/- 2.68 0.124% * 0.3578% (0.24 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 117 13.98 +/- 3.32 0.202% * 0.1640% (0.11 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 13.15 +/- 1.91 0.064% * 0.3850% (0.26 0.02 0.02) = 0.001% QG1 VAL 80 - HN LYS+ 117 13.13 +/- 2.50 0.160% * 0.0615% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 0.029% * 0.1795% (0.12 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 22.56 +/- 3.75 0.007% * 0.1788% (0.12 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 20.42 +/- 3.07 0.005% * 0.1497% (0.10 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 18.29 +/- 3.22 0.009% * 0.0789% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.232, support = 3.73, residual support = 27.4: O HB2 LYS+ 117 - HN LYS+ 117 3.07 +/- 0.66 51.187% * 31.6103% (0.22 10.0 3.57 36.04) = 49.098% kept O HB3 PRO 116 - HN LYS+ 117 3.66 +/- 0.79 26.478% * 39.4765% (0.27 10.0 4.06 8.77) = 31.717% kept O HB3 LYS+ 117 - HN LYS+ 117 3.52 +/- 0.35 22.056% * 28.6658% (0.20 10.0 3.57 36.04) = 19.185% kept HB3 LYS+ 113 - HN LYS+ 117 9.19 +/- 1.47 0.103% * 0.0316% (0.22 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 117 10.85 +/- 2.72 0.097% * 0.0098% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.99 +/- 2.67 0.024% * 0.0302% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 14.72 +/- 3.78 0.015% * 0.0302% (0.21 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 12.69 +/- 3.05 0.035% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 19.18 +/- 2.78 0.002% * 0.0394% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 117 18.78 +/- 3.31 0.004% * 0.0069% (0.05 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 29.06 +/- 6.51 0.000% * 0.0302% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 25.60 +/- 3.58 0.000% * 0.0239% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 29.96 +/- 3.87 0.000% * 0.0373% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 366 (1.17, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.767, support = 0.321, residual support = 0.509: QG2 THR 106 - HN CYS 121 5.77 +/- 2.94 45.481% * 53.0402% (0.91 0.33 0.56) = 65.436% kept QG2 THR 106 - HN VAL 122 5.59 +/- 2.94 47.912% * 26.3340% (0.50 0.30 0.41) = 34.225% kept HB2 LEU 74 - HN VAL 122 18.17 +/- 4.35 4.234% * 1.6422% (0.47 0.02 0.02) = 0.189% HB2 LEU 74 - HN CYS 121 18.11 +/- 3.91 0.647% * 3.0011% (0.86 0.02 0.02) = 0.053% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.412% * 3.1929% (0.91 0.02 0.02) = 0.036% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.681% * 1.7472% (0.50 0.02 0.02) = 0.032% HB3 LYS+ 66 - HN VAL 122 26.50 +/- 5.53 0.285% * 1.5955% (0.46 0.02 0.02) = 0.012% HG3 PRO 59 - HN CYS 121 26.78 +/- 7.74 0.080% * 3.0011% (0.86 0.02 0.02) = 0.007% HG3 PRO 59 - HN VAL 122 26.04 +/- 8.13 0.143% * 1.6422% (0.47 0.02 0.02) = 0.006% HB3 LYS+ 66 - HN CYS 121 27.05 +/- 5.03 0.034% * 2.9157% (0.83 0.02 0.02) = 0.003% HB ILE 68 - HN CYS 121 24.93 +/- 3.76 0.036% * 1.2202% (0.35 0.02 0.02) = 0.001% HB ILE 68 - HN VAL 122 24.55 +/- 3.88 0.055% * 0.6677% (0.19 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 2 structures by 0.71 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 367 (3.93, 8.07, 122.54 ppm): 22 chemical-shift based assignments, quality = 0.759, support = 2.51, residual support = 20.1: O HB3 CYS 121 - HN CYS 121 3.00 +/- 0.54 32.001% * 60.8542% (0.93 10.0 2.21 15.98) = 61.244% kept O HA VAL 122 - HN VAL 122 2.88 +/- 0.04 31.598% * 32.2075% (0.49 10.0 2.80 30.51) = 32.006% kept HB3 CYS 121 - HN VAL 122 3.26 +/- 0.99 34.040% * 6.3022% (0.51 1.0 3.79 7.55) = 6.747% kept HA VAL 122 - HN CYS 121 5.12 +/- 0.44 1.178% * 0.0589% (0.90 1.0 0.02 7.55) = 0.002% HA1 GLY 114 - HN CYS 121 12.33 +/- 3.72 0.904% * 0.0297% (0.45 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HN VAL 122 13.73 +/- 3.84 0.168% * 0.0162% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.022% * 0.0585% (0.89 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.86 +/- 4.31 0.037% * 0.0331% (0.50 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.038% * 0.0320% (0.49 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 18.82 +/- 3.80 0.005% * 0.0604% (0.92 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 23.17 +/- 4.84 0.004% * 0.0232% (0.35 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 23.01 +/- 4.21 0.002% * 0.0424% (0.65 1.0 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 23.98 +/- 5.01 0.000% * 0.0589% (0.90 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 23.30 +/- 4.08 0.001% * 0.0251% (0.38 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 23.53 +/- 4.67 0.002% * 0.0137% (0.21 1.0 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 23.21 +/- 5.07 0.001% * 0.0322% (0.49 1.0 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 22.94 +/- 4.39 0.001% * 0.0297% (0.45 1.0 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 22.20 +/- 4.44 0.001% * 0.0162% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.54 +/- 4.31 0.000% * 0.0553% (0.84 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.94 +/- 4.77 0.000% * 0.0302% (0.46 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 27.56 +/- 4.62 0.000% * 0.0131% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 27.00 +/- 5.23 0.000% * 0.0072% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 16 chemical-shift based assignments, quality = 0.807, support = 2.71, residual support = 13.6: O HA CYS 121 - HN CYS 121 2.67 +/- 0.25 57.572% * 64.3099% (0.93 10.0 2.43 15.98) = 71.428% kept O HA CYS 121 - HN VAL 122 2.89 +/- 0.57 42.086% * 35.1900% (0.51 10.0 3.40 7.55) = 28.572% kept HA SER 88 - HN CYS 121 10.67 +/- 3.86 0.135% * 0.0128% (0.18 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 12.25 +/- 3.39 0.032% * 0.0443% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 13.15 +/- 3.93 0.050% * 0.0242% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 122 12.67 +/- 2.88 0.024% * 0.0251% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 121 12.41 +/- 2.71 0.013% * 0.0459% (0.66 1.0 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 11.46 +/- 3.79 0.078% * 0.0070% (0.10 1.0 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 23.50 +/- 7.82 0.002% * 0.0316% (0.46 1.0 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 24.18 +/- 7.56 0.001% * 0.0578% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 19.51 +/- 3.79 0.001% * 0.0564% (0.81 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 19.42 +/- 3.70 0.001% * 0.0308% (0.44 1.0 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 24.26 +/- 7.64 0.001% * 0.0417% (0.60 1.0 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 23.53 +/- 7.81 0.001% * 0.0228% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 26.63 +/- 4.95 0.001% * 0.0353% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 27.19 +/- 4.29 0.000% * 0.0645% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 22 chemical-shift based assignments, quality = 0.425, support = 2.83, residual support = 30.5: O HB VAL 122 - HN VAL 122 2.79 +/- 0.54 95.067% * 97.6430% (0.42 10.0 2.83 30.51) = 99.994% kept HB VAL 122 - HN CYS 121 6.04 +/- 0.82 1.505% * 0.1784% (0.78 1.0 0.02 7.55) = 0.003% HG2 PRO 112 - HN VAL 122 13.49 +/- 4.24 1.592% * 0.0756% (0.33 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN CYS 121 12.38 +/- 3.83 0.317% * 0.1382% (0.60 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 9.44 +/- 2.32 0.335% * 0.1210% (0.53 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 10.25 +/- 2.40 0.123% * 0.1972% (0.86 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 12.40 +/- 4.36 0.243% * 0.0936% (0.41 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 12.12 +/- 3.60 0.099% * 0.1711% (0.74 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 11.93 +/- 2.55 0.143% * 0.1079% (0.47 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 10.99 +/- 3.10 0.195% * 0.0659% (0.29 1.0 0.02 1.19) = 0.000% HB2 GLU- 75 - HN CYS 121 21.08 +/- 5.10 0.040% * 0.1853% (0.81 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 10.79 +/- 3.34 0.194% * 0.0361% (0.16 1.0 0.02 1.41) = 0.000% HB2 PRO 116 - HN VAL 122 11.20 +/- 2.41 0.097% * 0.0662% (0.29 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 21.21 +/- 5.30 0.036% * 0.1014% (0.44 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 20.26 +/- 3.48 0.003% * 0.2117% (0.92 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 19.98 +/- 4.00 0.004% * 0.1159% (0.50 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 28.71 +/- 8.15 0.001% * 0.2094% (0.91 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 28.09 +/- 8.35 0.002% * 0.1146% (0.50 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 22.58 +/- 4.53 0.001% * 0.0659% (0.29 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 22.04 +/- 5.04 0.002% * 0.0361% (0.16 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 27.67 +/- 6.01 0.001% * 0.0423% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 27.48 +/- 6.02 0.001% * 0.0231% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.90) kept HN VAL 122 - HN VAL 122 (0.21) kept Peak 371 (2.36, 8.07, 122.54 ppm): 8 chemical-shift based assignments, quality = 0.833, support = 2.33, residual support = 15.4: O HB2 CYS 121 - HN CYS 121 3.28 +/- 0.49 60.942% * 90.1771% (0.86 10.0 2.22 15.98) = 93.626% kept HB2 CYS 121 - HN VAL 122 3.55 +/- 0.61 39.053% * 9.5803% (0.47 1.0 3.88 7.55) = 6.374% kept HB2 LYS+ 78 - HN CYS 121 22.28 +/- 4.02 0.002% * 0.0244% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 27.10 +/- 7.12 0.001% * 0.0615% (0.59 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 29.18 +/- 6.72 0.000% * 0.0709% (0.67 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 26.37 +/- 7.52 0.001% * 0.0337% (0.32 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 28.62 +/- 7.17 0.001% * 0.0388% (0.37 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN VAL 122 22.84 +/- 4.50 0.001% * 0.0133% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 28 chemical-shift based assignments, quality = 0.433, support = 2.81, residual support = 30.1: QG1 VAL 122 - HN VAL 122 2.53 +/- 0.70 59.924% * 18.2106% (0.35 2.83 30.51) = 51.247% kept QG2 VAL 122 - HN VAL 122 2.94 +/- 0.74 37.602% * 26.5110% (0.51 2.83 30.51) = 46.814% kept QG2 VAL 122 - HN CYS 121 5.47 +/- 1.07 0.909% * 29.7798% (0.93 1.74 7.55) = 1.271% kept QG1 VAL 122 - HN CYS 121 5.22 +/- 0.83 0.644% * 21.9798% (0.64 1.87 7.55) = 0.664% kept HG3 LYS+ 117 - HN CYS 121 8.27 +/- 2.55 0.141% * 0.1057% (0.29 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN CYS 121 7.84 +/- 2.50 0.189% * 0.0678% (0.18 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 122 13.59 +/- 3.96 0.152% * 0.0840% (0.23 0.02 0.02) = 0.001% QG2 VAL 105 - HN CYS 121 9.41 +/- 2.87 0.089% * 0.0678% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 122 10.01 +/- 3.34 0.157% * 0.0371% (0.10 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 11.79 +/- 3.14 0.024% * 0.1566% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 10.36 +/- 3.04 0.050% * 0.0579% (0.16 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.47 +/- 2.50 0.009% * 0.2861% (0.78 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.55 +/- 0.85 0.015% * 0.1626% (0.44 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 9.42 +/- 2.70 0.060% * 0.0371% (0.10 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.35 +/- 1.17 0.006% * 0.2972% (0.81 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 14.14 +/- 3.03 0.009% * 0.1626% (0.44 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 14.56 +/- 2.85 0.004% * 0.2972% (0.81 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 14.29 +/- 3.54 0.007% * 0.1536% (0.42 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 17.91 +/- 4.13 0.004% * 0.0905% (0.25 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 15.85 +/- 3.47 0.002% * 0.1802% (0.49 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 17.92 +/- 3.78 0.001% * 0.1654% (0.45 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 16.52 +/- 3.86 0.002% * 0.0986% (0.27 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 21.85 +/- 3.78 0.000% * 0.2861% (0.78 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 21.44 +/- 4.43 0.000% * 0.1566% (0.42 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 23.87 +/- 4.48 0.000% * 0.3072% (0.83 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 23.46 +/- 4.81 0.000% * 0.1681% (0.46 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 21.66 +/- 3.78 0.000% * 0.0600% (0.16 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.19 +/- 4.50 0.000% * 0.0328% (0.09 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 14 chemical-shift based assignments, quality = 0.934, support = 3.68, residual support = 29.9: O HB2 LYS+ 117 - HN LYS+ 117 3.07 +/- 0.66 49.811% * 35.7306% (0.98 10.0 3.57 36.04) = 54.286% kept O HB3 LYS+ 117 - HN LYS+ 117 3.52 +/- 0.35 21.329% * 35.4144% (0.97 10.0 3.57 36.04) = 23.039% kept O HB3 PRO 116 - HN LYS+ 117 3.66 +/- 0.79 25.982% * 28.6108% (0.78 10.0 4.06 8.77) = 22.674% kept HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.83 2.691% * 0.0089% (0.24 1.0 0.02 36.04) = 0.001% HB3 LYS+ 113 - HN LYS+ 117 9.19 +/- 1.47 0.099% * 0.0357% (0.98 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 12.69 +/- 3.05 0.034% * 0.0188% (0.52 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 14.72 +/- 3.78 0.014% * 0.0357% (0.98 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.99 +/- 2.67 0.022% * 0.0134% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 16.95 +/- 3.65 0.014% * 0.0063% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 19.18 +/- 2.78 0.002% * 0.0298% (0.82 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 20.62 +/- 3.83 0.002% * 0.0147% (0.40 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 25.60 +/- 3.58 0.000% * 0.0338% (0.93 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 29.96 +/- 3.87 0.000% * 0.0338% (0.93 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 29.06 +/- 6.51 0.000% * 0.0134% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 11 chemical-shift based assignments, quality = 0.964, support = 3.57, residual support = 36.0: HG3 LYS+ 117 - HN LYS+ 117 4.04 +/- 0.82 47.541% * 50.2914% (0.98 3.57 36.04) = 52.911% kept HG2 LYS+ 117 - HN LYS+ 117 4.03 +/- 0.72 43.820% * 48.5347% (0.95 3.57 36.04) = 47.067% kept QD1 LEU 90 - HN LYS+ 117 10.41 +/- 2.60 3.002% * 0.1822% (0.63 0.02 0.02) = 0.012% QG2 VAL 122 - HN LYS+ 117 9.75 +/- 3.00 2.626% * 0.0869% (0.30 0.02 0.02) = 0.005% HG2 LYS+ 113 - HN LYS+ 117 9.81 +/- 1.66 1.112% * 0.0783% (0.27 0.02 0.02) = 0.002% HG3 LYS+ 113 - HN LYS+ 117 9.99 +/- 2.05 1.586% * 0.0434% (0.15 0.02 0.02) = 0.002% HB ILE 101 - HN LYS+ 117 13.58 +/- 2.68 0.126% * 0.2717% (0.95 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 13.15 +/- 1.91 0.064% * 0.1708% (0.59 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 14.98 +/- 3.03 0.085% * 0.0627% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 0.029% * 0.1185% (0.41 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 18.29 +/- 3.22 0.009% * 0.1594% (0.55 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.02: QB ALA 91 - HN LYS+ 117 12.16 +/- 2.94 37.960% * 11.7415% (0.78 0.02 0.02) = 43.491% kept HG2 LYS+ 78 - HN LYS+ 117 19.34 +/- 3.70 7.298% * 14.5336% (0.97 0.02 0.02) = 10.350% kept HB3 LYS+ 20 - HN LYS+ 117 16.19 +/- 2.14 7.194% * 14.6308% (0.98 0.02 0.02) = 10.271% kept HB2 LYS+ 20 - HN LYS+ 117 16.16 +/- 2.22 7.361% * 12.2479% (0.82 0.02 0.02) = 8.798% kept HG3 ARG+ 22 - HN LYS+ 117 18.23 +/- 4.54 8.882% * 8.8938% (0.59 0.02 0.02) = 7.709% kept HG LEU 74 - HN LYS+ 117 15.74 +/- 2.55 9.373% * 7.4486% (0.50 0.02 0.02) = 6.813% kept HG13 ILE 19 - HN LYS+ 117 17.33 +/- 2.15 5.127% * 8.3017% (0.55 0.02 0.02) = 4.153% kept HD3 LYS+ 20 - HN LYS+ 117 16.05 +/- 1.93 7.855% * 4.5258% (0.30 0.02 0.02) = 3.469% kept HG3 LYS+ 20 - HN LYS+ 117 16.33 +/- 2.26 7.765% * 4.5258% (0.30 0.02 0.02) = 3.429% kept QG2 THR 39 - HN LYS+ 117 23.49 +/- 3.53 1.183% * 13.1505% (0.88 0.02 0.02) = 1.518% kept Distance limit 5.50 A violated in 18 structures by 4.19 A, eliminated. Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.42, residual support = 8.77: O HA PRO 116 - HN LYS+ 117 2.71 +/- 0.50 93.271% * 99.7705% (0.98 10.0 2.42 8.77) = 99.993% kept HA ASP- 115 - HN LYS+ 117 5.54 +/- 0.99 4.016% * 0.0963% (0.95 1.0 0.02 0.02) = 0.004% HA LYS+ 113 - HN LYS+ 117 8.28 +/- 1.60 2.668% * 0.0921% (0.90 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN LYS+ 117 10.96 +/- 1.58 0.045% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 117 25.67 +/- 3.67 0.000% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.36, 8.20, 122.46 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.57, residual support = 36.0: O HA LYS+ 117 - HN LYS+ 117 2.60 +/- 0.29 99.957% * 99.2799% (0.98 10.0 3.57 36.04) = 100.000% kept HA ASN 89 - HN LYS+ 117 10.96 +/- 1.58 0.033% * 0.0782% (0.77 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 117 17.32 +/- 3.08 0.003% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 22.42 +/- 6.67 0.002% * 0.0916% (0.90 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 117 22.20 +/- 6.14 0.002% * 0.0973% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 19.29 +/- 3.12 0.001% * 0.0339% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 27.04 +/- 6.03 0.000% * 0.0642% (0.63 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 28.44 +/- 6.95 0.000% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 28.13 +/- 5.26 0.000% * 0.0562% (0.55 1.0 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 27.45 +/- 4.61 0.000% * 0.0759% (0.75 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 27.19 +/- 5.32 0.000% * 0.0306% (0.30 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 28.53 +/- 5.02 0.000% * 0.0408% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 25.8: * O HB VAL 40 - HN VAL 40 2.79 +/- 0.43 99.838% * 99.8273% (0.94 10.0 4.26 25.78) = 100.000% kept HG3 PRO 35 - HN VAL 40 11.94 +/- 2.59 0.058% * 0.0434% (0.41 1.0 0.02 0.02) = 0.000% HG3 GLU- 45 - HN VAL 40 9.81 +/- 1.47 0.096% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 40 17.73 +/- 4.00 0.006% * 0.0888% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN VAL 40 24.71 +/- 4.84 0.001% * 0.0263% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 15 chemical-shift based assignments, quality = 0.989, support = 3.46, residual support = 25.8: * QG1 VAL 40 - HN VAL 40 2.05 +/- 0.26 97.380% * 95.5128% (0.99 3.46 25.78) = 99.995% kept QD1 LEU 67 - HN VAL 40 8.90 +/- 3.20 2.546% * 0.1704% (0.31 0.02 0.02) = 0.005% QG2 ILE 100 - HN VAL 40 15.98 +/- 3.34 0.018% * 0.3348% (0.60 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 40 10.91 +/- 2.12 0.011% * 0.5471% (0.98 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 40 9.56 +/- 2.06 0.024% * 0.1376% (0.25 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 40 10.60 +/- 1.60 0.008% * 0.2072% (0.37 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 40 18.43 +/- 4.42 0.004% * 0.3125% (0.56 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 15.63 +/- 3.53 0.004% * 0.2773% (0.50 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 40 18.97 +/- 4.40 0.001% * 0.4420% (0.79 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 40 20.63 +/- 4.13 0.002% * 0.1535% (0.27 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 40 23.37 +/- 5.26 0.000% * 0.5095% (0.91 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 40 20.43 +/- 4.46 0.001% * 0.1229% (0.22 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 40 23.45 +/- 5.01 0.000% * 0.5507% (0.99 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 40 24.42 +/- 4.80 0.000% * 0.4950% (0.89 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 40 19.69 +/- 3.17 0.000% * 0.2269% (0.41 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.275, support = 4.36, residual support = 25.8: O HA VAL 40 - HN VAL 40 2.80 +/- 0.05 99.930% * 99.2069% (0.27 10.0 4.36 25.78) = 100.000% kept HA PRO 31 - HN VAL 40 11.80 +/- 2.59 0.040% * 0.3294% (0.91 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 40 13.63 +/- 2.41 0.028% * 0.2308% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 40 19.61 +/- 2.81 0.002% * 0.1112% (0.31 1.0 0.02 0.02) = 0.000% HA MET 118 - HN VAL 40 29.46 +/- 4.19 0.000% * 0.1217% (0.34 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA THR 39 - HN VAL 40 Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 1.05, residual support = 2.1: O HA THR 39 - HN VAL 40 2.55 +/- 0.35 99.905% * 99.3649% (0.99 10.0 1.05 2.10) = 100.000% kept HB2 SER 69 - HN VAL 40 11.48 +/- 3.22 0.071% * 0.1796% (0.94 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN VAL 40 15.88 +/- 2.88 0.006% * 0.1151% (0.60 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 40 23.03 +/- 5.53 0.002% * 0.1752% (0.91 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 40 13.82 +/- 1.57 0.011% * 0.0305% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 40 21.25 +/- 4.67 0.003% * 0.0332% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 40 19.61 +/- 2.81 0.001% * 0.0681% (0.35 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN VAL 40 17.80 +/- 2.91 0.002% * 0.0332% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 40 - HN VAL 40 Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.07, residual support = 23.3: * T HN SER 41 - HN VAL 40 2.61 +/- 0.14 99.932% * 99.8306% (0.99 10.00 4.07 23.28) = 100.000% kept HN ALA 33 - HN VAL 40 11.38 +/- 2.96 0.057% * 0.0154% (0.15 1.00 0.02 0.94) = 0.000% HN SER 77 - HN VAL 40 19.09 +/- 4.92 0.011% * 0.0686% (0.68 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN VAL 40 30.09 +/- 4.57 0.000% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN VAL 40 30.27 +/- 4.51 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.718, support = 4.15, residual support = 25.8: * QG2 VAL 40 - HN VAL 40 3.33 +/- 0.63 91.503% * 96.7883% (0.72 4.15 25.78) = 99.962% kept HG LEU 67 - HN VAL 40 10.68 +/- 3.29 5.191% * 0.4667% (0.72 0.02 0.02) = 0.027% QD1 ILE 68 - HN VAL 40 8.15 +/- 1.95 2.010% * 0.3128% (0.48 0.02 0.02) = 0.007% QG2 ILE 48 - HN VAL 40 10.08 +/- 1.85 0.244% * 0.6427% (0.99 0.02 0.02) = 0.002% QD1 ILE 19 - HN VAL 40 10.43 +/- 2.32 0.440% * 0.1787% (0.27 0.02 0.02) = 0.001% QG2 VAL 94 - HN VAL 40 12.64 +/- 2.83 0.327% * 0.1431% (0.22 0.02 0.02) = 0.001% QG2 ILE 101 - HN VAL 40 17.41 +/- 3.86 0.062% * 0.6300% (0.97 0.02 0.02) = 0.000% HG2 PRO 59 - HN VAL 40 16.51 +/- 4.37 0.030% * 0.4912% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN VAL 40 12.45 +/- 2.08 0.099% * 0.1272% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 40 13.70 +/- 2.95 0.068% * 0.1272% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 15.63 +/- 3.53 0.026% * 0.0920% (0.14 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 16.53 +/- 4.56 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.03 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.989, support = 3.91, residual support = 27.0: * HG3 GLU- 75 - HN GLU- 75 4.15 +/- 0.74 77.513% * 76.1718% (1.00 3.98 27.76) = 97.376% kept HG3 GLU- 18 - HN GLU- 75 10.09 +/- 3.34 7.641% * 20.6240% (0.69 1.57 0.28) = 2.599% kept HG3 MET 118 - HN LYS+ 113 10.05 +/- 3.52 3.763% * 0.1093% (0.28 0.02 0.02) = 0.007% HB VAL 80 - HN GLU- 75 8.87 +/- 1.50 1.900% * 0.1865% (0.49 0.02 0.02) = 0.006% HG3 GLU- 18 - HN LYS+ 113 11.14 +/- 3.62 3.860% * 0.0899% (0.23 0.02 0.11) = 0.006% HG3 MET 126 - HN GLU- 75 17.69 +/- 8.39 0.395% * 0.1575% (0.41 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 113 22.05 +/- 7.63 1.167% * 0.0504% (0.13 0.02 0.02) = 0.001% HB VAL 80 - HN LYS+ 113 14.12 +/- 4.50 0.825% * 0.0637% (0.17 0.02 0.02) = 0.001% HG3 MET 126 - HN LYS+ 113 15.68 +/- 5.77 0.960% * 0.0538% (0.14 0.02 0.02) = 0.001% HG3 GLU- 109 - HN LYS+ 113 11.14 +/- 1.96 0.741% * 0.0637% (0.17 0.02 0.02) = 0.001% HG2 GLU- 56 - HN LYS+ 113 24.01 +/- 7.79 0.366% * 0.1135% (0.30 0.02 0.02) = 0.001% HG3 GLU- 75 - HN LYS+ 113 15.50 +/- 4.27 0.194% * 0.1309% (0.34 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 75 19.67 +/- 4.73 0.100% * 0.1865% (0.49 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 75 18.74 +/- 3.35 0.055% * 0.3201% (0.83 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 113 14.15 +/- 2.14 0.118% * 0.0847% (0.22 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 75 19.87 +/- 3.55 0.042% * 0.2324% (0.61 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 26.61 +/- 8.55 0.291% * 0.0202% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 75 19.54 +/- 3.73 0.024% * 0.2479% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 20.46 +/- 3.96 0.011% * 0.1476% (0.38 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 75 23.73 +/- 4.36 0.004% * 0.3324% (0.87 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 22.75 +/- 6.03 0.016% * 0.0794% (0.21 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 26.51 +/- 7.09 0.008% * 0.1208% (0.31 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 75 25.55 +/- 3.77 0.002% * 0.3537% (0.92 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 75 26.46 +/- 4.42 0.002% * 0.0591% (0.15 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 3.68, residual support = 16.2: * HG LEU 74 - HN GLU- 75 4.55 +/- 0.86 60.913% * 48.6547% (0.14 3.92 17.69) = 91.686% kept HG LEU 17 - HN GLU- 75 9.82 +/- 3.19 6.582% * 37.9642% (0.37 1.11 0.10) = 7.730% kept QG2 VAL 80 - HN GLU- 75 8.11 +/- 1.61 7.467% * 1.0274% (0.56 0.02 0.02) = 0.237% HB3 LEU 23 - HN LYS+ 113 16.78 +/- 7.24 5.061% * 0.5560% (0.31 0.02 1.41) = 0.087% QG2 VAL 80 - HN LYS+ 113 12.46 +/- 4.52 7.571% * 0.3510% (0.19 0.02 0.02) = 0.082% HB ILE 19 - HN GLU- 75 9.49 +/- 2.50 2.240% * 0.6190% (0.34 0.02 0.02) = 0.043% HG LEU 17 - HN LYS+ 113 11.89 +/- 4.12 5.630% * 0.2327% (0.13 0.02 0.02) = 0.041% HB3 LEU 90 - HN LYS+ 113 12.50 +/- 3.44 2.053% * 0.5377% (0.30 0.02 0.02) = 0.034% HB3 LEU 90 - HN GLU- 75 11.28 +/- 2.47 0.473% * 1.5742% (0.87 0.02 0.02) = 0.023% QG2 THR 24 - HN LYS+ 113 16.25 +/- 5.75 0.580% * 0.6144% (0.34 0.02 0.02) = 0.011% HG13 ILE 29 - HN GLU- 75 15.77 +/- 3.27 0.150% * 1.7167% (0.94 0.02 0.02) = 0.008% HB3 LEU 23 - HN GLU- 75 17.85 +/- 3.16 0.101% * 1.6276% (0.89 0.02 0.02) = 0.005% QG2 THR 24 - HN GLU- 75 17.66 +/- 3.10 0.068% * 1.7987% (0.99 0.02 0.02) = 0.004% HB ILE 19 - HN LYS+ 113 13.75 +/- 3.14 0.308% * 0.2115% (0.12 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN GLU- 75 18.77 +/- 5.73 0.069% * 0.8136% (0.45 0.02 0.02) = 0.002% HG13 ILE 29 - HN LYS+ 113 17.28 +/- 4.51 0.066% * 0.5864% (0.32 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN GLU- 75 18.66 +/- 5.71 0.064% * 0.5601% (0.31 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 113 12.52 +/- 2.92 0.364% * 0.0847% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN LYS+ 113 22.81 +/- 8.14 0.103% * 0.2779% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN LYS+ 113 22.72 +/- 8.11 0.138% * 0.1913% (0.11 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.11 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.352, support = 3.55, residual support = 12.9: O HB2 PRO 112 - HN LYS+ 113 2.38 +/- 0.54 62.918% * 30.9954% (0.34 10.0 3.33 8.49) = 69.780% kept * O HB3 GLU- 75 - HN GLU- 75 3.13 +/- 0.45 17.706% * 36.4800% (0.40 10.0 4.03 27.76) = 23.112% kept O HB3 PRO 112 - HN LYS+ 113 3.48 +/- 0.26 6.338% * 31.2722% (0.34 10.0 4.15 8.49) = 7.092% kept HB2 GLU- 18 - HN GLU- 75 9.36 +/- 3.32 2.313% * 0.0821% (0.89 1.0 0.02 0.28) = 0.007% HG2 PRO 116 - HN LYS+ 113 6.63 +/- 2.83 4.531% * 0.0312% (0.34 1.0 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN LYS+ 113 7.78 +/- 1.71 2.145% * 0.0140% (0.15 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN LYS+ 113 9.24 +/- 3.02 2.900% * 0.0078% (0.08 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 113 10.67 +/- 3.60 0.587% * 0.0261% (0.28 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 75 12.16 +/- 3.27 0.056% * 0.0866% (0.94 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 15.04 +/- 3.86 0.152% * 0.0296% (0.32 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 113 9.03 +/- 2.67 0.186% * 0.0227% (0.25 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 113 11.77 +/- 3.39 0.074% * 0.0280% (0.31 1.0 0.02 0.11) = 0.000% HB2 PRO 112 - HN GLU- 75 14.84 +/- 3.96 0.016% * 0.0907% (0.99 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 75 12.19 +/- 2.10 0.011% * 0.0665% (0.72 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 75 15.70 +/- 3.78 0.006% * 0.0915% (1.00 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 12.13 +/- 2.36 0.022% * 0.0228% (0.25 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 75 14.47 +/- 3.06 0.005% * 0.0913% (1.00 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 75 14.29 +/- 3.68 0.005% * 0.0765% (0.83 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 16.84 +/- 3.62 0.003% * 0.0866% (0.94 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.28 +/- 3.84 0.018% * 0.0125% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 18.08 +/- 3.26 0.001% * 0.0700% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 15.96 +/- 3.62 0.002% * 0.0410% (0.45 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 20.38 +/- 4.36 0.001% * 0.0866% (0.94 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 13.62 +/- 1.90 0.003% * 0.0190% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 19.57 +/- 3.52 0.000% * 0.0555% (0.61 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 21.33 +/- 4.09 0.001% * 0.0228% (0.25 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 21.32 +/- 4.82 0.000% * 0.0296% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 23.01 +/- 5.63 0.000% * 0.0239% (0.26 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 24.86 +/- 5.22 0.000% * 0.0296% (0.32 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 24.35 +/- 5.22 0.000% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 22 chemical-shift based assignments, quality = 0.444, support = 3.91, residual support = 17.6: * HG LEU 74 - HN GLU- 75 4.55 +/- 0.86 87.731% * 66.5055% (0.44 3.92 17.69) = 99.404% kept HD3 LYS+ 20 - HN GLU- 75 10.67 +/- 2.19 1.100% * 28.6925% (1.00 0.75 0.02) = 0.538% kept QG2 THR 38 - HN GLU- 75 12.61 +/- 2.99 1.870% * 0.4961% (0.65 0.02 0.02) = 0.016% HB2 LYS+ 20 - HN GLU- 75 10.83 +/- 2.54 1.067% * 0.4651% (0.61 0.02 0.02) = 0.008% HG2 LYS+ 78 - HN GLU- 75 9.53 +/- 1.34 1.835% * 0.2616% (0.34 0.02 0.02) = 0.008% QB ALA 42 - HN GLU- 75 13.49 +/- 2.89 0.650% * 0.5568% (0.72 0.02 0.02) = 0.006% QG2 THR 39 - HN GLU- 75 14.12 +/- 3.14 0.687% * 0.4034% (0.52 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN GLU- 75 10.97 +/- 2.62 1.010% * 0.2367% (0.31 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN LYS+ 113 12.16 +/- 2.66 0.619% * 0.2614% (0.34 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN LYS+ 113 12.31 +/- 3.22 0.920% * 0.1589% (0.21 0.02 0.02) = 0.002% QB ALA 37 - HN GLU- 75 15.48 +/- 3.41 0.259% * 0.4961% (0.65 0.02 0.02) = 0.002% HG LEU 74 - HN LYS+ 113 12.52 +/- 2.92 0.813% * 0.1158% (0.15 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN LYS+ 113 12.60 +/- 3.11 0.644% * 0.0809% (0.11 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LYS+ 113 17.35 +/- 4.22 0.229% * 0.0894% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 113 13.51 +/- 2.34 0.237% * 0.0653% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN GLU- 75 18.43 +/- 3.74 0.063% * 0.1912% (0.25 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 113 19.14 +/- 3.48 0.044% * 0.1902% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 113 22.64 +/- 4.76 0.116% * 0.0653% (0.08 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 113 18.96 +/- 2.96 0.039% * 0.1695% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 75 20.49 +/- 4.23 0.030% * 0.1912% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 113 20.44 +/- 3.36 0.022% * 0.1378% (0.18 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 113 21.16 +/- 3.04 0.017% * 0.1695% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 395 (1.89, 8.43, 122.24 ppm): 20 chemical-shift based assignments, quality = 0.508, support = 0.819, residual support = 1.72: HB3 ARG+ 84 - HN LYS+ 113 10.71 +/- 4.69 23.178% * 20.1748% (0.22 1.08 3.03) = 45.647% kept HG2 GLU- 18 - HN GLU- 75 9.85 +/- 3.12 6.042% * 63.4359% (1.00 0.75 0.28) = 37.414% kept HB3 GLN 102 - HN LYS+ 113 8.57 +/- 4.02 28.790% * 5.2208% (0.19 0.32 1.06) = 14.673% kept HB3 GLN 102 - HN GLU- 75 10.01 +/- 3.36 11.751% * 0.9599% (0.56 0.02 7.06) = 1.101% kept HG2 GLU- 18 - HN LYS+ 113 11.04 +/- 3.41 8.821% * 0.5779% (0.34 0.02 0.11) = 0.498% HB3 MET 118 - HN LYS+ 113 9.97 +/- 3.46 9.852% * 0.4426% (0.26 0.02 0.02) = 0.426% HB2 LEU 23 - HN LYS+ 113 16.66 +/- 7.42 9.363% * 0.1014% (0.06 0.02 1.41) = 0.093% HB3 ARG+ 84 - HN GLU- 75 10.53 +/- 2.25 0.736% * 1.0968% (0.65 0.02 0.02) = 0.079% HG3 LYS+ 120 - HN LYS+ 113 13.71 +/- 3.30 0.629% * 0.3978% (0.23 0.02 0.02) = 0.024% HB3 CYS 123 - HN LYS+ 113 16.57 +/- 4.81 0.317% * 0.5478% (0.32 0.02 0.02) = 0.017% HB3 GLU- 54 - HN LYS+ 113 26.24 +/- 8.36 0.311% * 0.3513% (0.21 0.02 0.02) = 0.011% HB3 MET 118 - HN GLU- 75 18.84 +/- 3.23 0.046% * 1.2957% (0.76 0.02 0.02) = 0.006% HB3 CYS 123 - HN GLU- 75 21.01 +/- 5.29 0.033% * 1.6038% (0.94 0.02 0.02) = 0.005% HG3 LYS+ 120 - HN GLU- 75 20.44 +/- 4.30 0.038% * 1.1646% (0.69 0.02 0.02) = 0.004% HB2 LEU 23 - HN GLU- 75 17.59 +/- 3.13 0.046% * 0.2969% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 75 22.84 +/- 4.54 0.012% * 0.6363% (0.37 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 75 25.90 +/- 4.59 0.003% * 1.0283% (0.61 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 24.06 +/- 7.53 0.023% * 0.1146% (0.07 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 23.94 +/- 4.89 0.006% * 0.3355% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 25.98 +/- 5.33 0.005% * 0.2174% (0.13 0.02 0.02) = 0.000% Reference assignment not found: HB2 GLU- 75 - HN GLU- 75 Distance limit 4.46 A violated in 6 structures by 0.85 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.335, support = 3.24, residual support = 19.0: HG3 LYS+ 113 - HN LYS+ 113 3.94 +/- 0.97 33.746% * 26.0108% (0.34 2.87 19.82) = 41.979% kept * HG LEU 74 - HN GLU- 75 4.55 +/- 0.86 17.159% * 36.1687% (0.35 3.92 17.69) = 29.681% kept HG2 LYS+ 113 - HN LYS+ 113 4.15 +/- 0.70 21.442% * 26.9151% (0.32 3.14 19.82) = 27.600% kept QD2 LEU 17 - HN GLU- 75 8.59 +/- 2.70 1.324% * 6.5280% (0.98 0.25 0.10) = 0.413% QG1 VAL 94 - HN GLU- 75 6.97 +/- 2.39 6.254% * 0.5197% (0.98 0.02 0.13) = 0.155% QD2 LEU 90 - HN LYS+ 113 10.68 +/- 3.45 5.254% * 0.1672% (0.31 0.02 0.02) = 0.042% QD1 ILE 100 - HN GLU- 75 8.47 +/- 3.07 6.570% * 0.1049% (0.20 0.02 0.02) = 0.033% QB ALA 93 - HN GLU- 75 8.24 +/- 3.15 2.144% * 0.2581% (0.49 0.02 0.02) = 0.026% QD2 LEU 17 - HN LYS+ 113 9.86 +/- 3.46 2.990% * 0.1775% (0.33 0.02 0.02) = 0.025% HG3 LYS+ 113 - HN GLU- 75 13.84 +/- 3.95 0.737% * 0.5302% (1.00 0.02 0.02) = 0.019% QD2 LEU 90 - HN GLU- 75 10.19 +/- 2.59 0.318% * 0.4894% (0.92 0.02 0.02) = 0.007% QD2 LEU 67 - HN GLU- 75 10.61 +/- 2.44 0.312% * 0.3642% (0.69 0.02 0.02) = 0.005% HG2 LYS+ 113 - HN GLU- 75 14.00 +/- 3.92 0.198% * 0.5015% (0.94 0.02 0.02) = 0.005% QB ALA 93 - HN LYS+ 113 13.46 +/- 3.36 0.645% * 0.0882% (0.17 0.02 0.02) = 0.003% QD1 ILE 29 - HN GLU- 75 13.55 +/- 2.87 0.132% * 0.3642% (0.69 0.02 0.02) = 0.002% QG1 VAL 94 - HN LYS+ 113 12.52 +/- 3.56 0.100% * 0.1775% (0.33 0.02 0.02) = 0.001% QD1 ILE 29 - HN LYS+ 113 14.51 +/- 4.40 0.112% * 0.1244% (0.23 0.02 0.02) = 0.001% QD1 ILE 100 - HN LYS+ 113 10.88 +/- 3.50 0.206% * 0.0358% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 12.52 +/- 2.92 0.082% * 0.0630% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 113 10.92 +/- 2.15 0.091% * 0.0452% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 113 10.87 +/- 2.32 0.121% * 0.0279% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 19.11 +/- 3.54 0.038% * 0.0818% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 19.28 +/- 3.20 0.017% * 0.1322% (0.25 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 16.75 +/- 2.71 0.008% * 0.1244% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.07) kept Peak 398 (4.72, 8.50, 122.19 ppm): 3 chemical-shift based assignments, quality = 0.108, support = 0.02, residual support = 0.02: HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 71.669% * 14.3317% (0.05 0.02 0.02) = 46.028% kept HA2 GLY 30 - HN LYS+ 113 14.44 +/- 3.42 17.154% * 41.3118% (0.15 0.02 0.02) = 31.757% kept HA PRO 31 - HN LYS+ 113 15.30 +/- 3.29 11.176% * 44.3565% (0.16 0.02 0.02) = 22.215% kept Distance limit 5.03 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 4 chemical-shift based assignments, quality = 0.0406, support = 3.8, residual support = 19.8: O HA LYS+ 113 - HN LYS+ 113 2.46 +/- 0.27 99.936% * 99.1928% (0.04 10.0 3.80 19.82) = 100.000% kept HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 0.056% * 0.0909% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 113 13.20 +/- 1.81 0.006% * 0.3978% (0.16 1.0 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 17.86 +/- 3.68 0.002% * 0.3185% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.84, 8.50, 122.19 ppm): 10 chemical-shift based assignments, quality = 0.163, support = 2.57, residual support = 8.48: HG3 PRO 112 - HN LYS+ 113 4.04 +/- 0.93 94.525% * 90.4745% (0.16 2.57 8.49) = 99.791% kept HB2 PRO 104 - HN LYS+ 113 9.93 +/- 2.95 2.930% * 5.7824% (0.10 0.27 0.02) = 0.198% HB VAL 73 - HN LYS+ 113 13.91 +/- 3.90 1.314% * 0.4550% (0.11 0.02 0.02) = 0.007% HD3 LYS+ 117 - HN LYS+ 113 11.82 +/- 1.96 0.532% * 0.3701% (0.09 0.02 0.02) = 0.002% HB2 GLU- 109 - HN LYS+ 113 10.67 +/- 1.65 0.434% * 0.1754% (0.04 0.02 0.02) = 0.001% HB3 LYS+ 72 - HN LYS+ 113 16.88 +/- 3.72 0.108% * 0.4550% (0.11 0.02 0.02) = 0.001% HB3 PRO 59 - HN LYS+ 113 22.49 +/- 8.27 0.044% * 0.7034% (0.16 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 113 22.69 +/- 8.46 0.037% * 0.6654% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 113 17.98 +/- 3.55 0.061% * 0.2399% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 113 21.51 +/- 4.68 0.015% * 0.6788% (0.16 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.127, support = 0.0199, residual support = 0.0199: HA SER 88 - HN LYS+ 113 10.09 +/- 2.78 30.424% * 15.7363% (0.15 0.02 0.02) = 37.479% kept HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 32.979% * 12.9490% (0.12 0.02 0.02) = 33.430% kept HA VAL 73 - HN LYS+ 113 14.34 +/- 3.27 7.926% * 16.6793% (0.15 0.02 0.02) = 10.349% kept HA THR 24 - HN LYS+ 113 18.59 +/- 6.86 9.752% * 12.0529% (0.11 0.02 0.02) = 9.202% kept HA CYS 121 - HN LYS+ 113 12.87 +/- 3.22 12.060% * 6.5854% (0.06 0.02 0.02) = 6.217% kept HA ASN 57 - HN LYS+ 113 24.50 +/- 8.73 2.166% * 5.9853% (0.06 0.02 0.02) = 1.015% kept HA TRP 51 - HN LYS+ 113 23.11 +/- 6.60 1.272% * 9.9341% (0.09 0.02 0.02) = 0.989% kept HA LYS+ 60 - HN LYS+ 113 23.09 +/- 7.71 2.355% * 4.3753% (0.04 0.02 0.02) = 0.807% kept HA LYS+ 66 - HN LYS+ 113 21.27 +/- 3.96 0.683% * 7.2136% (0.07 0.02 0.02) = 0.385% HA ALA 37 - HN LYS+ 113 24.86 +/- 3.74 0.193% * 5.4157% (0.05 0.02 0.02) = 0.082% HA THR 38 - HN LYS+ 113 23.97 +/- 3.47 0.190% * 3.0730% (0.03 0.02 0.02) = 0.046% Distance limit 4.15 A violated in 19 structures by 3.51 A, eliminated. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 15 chemical-shift based assignments, quality = 0.163, support = 3.61, residual support = 19.8: O HB2 LYS+ 113 - HN LYS+ 113 3.35 +/- 0.53 92.310% * 99.3529% (0.16 10.0 3.61 19.82) = 99.997% kept HB3 PRO 104 - HN LYS+ 113 9.94 +/- 3.02 1.629% * 0.0445% (0.07 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HN LYS+ 113 8.86 +/- 3.54 2.824% * 0.0248% (0.04 1.0 0.02 1.06) = 0.001% HG3 GLU- 54 - HN LYS+ 113 26.61 +/- 8.55 0.609% * 0.0959% (0.16 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HN LYS+ 113 10.05 +/- 3.52 0.895% * 0.0276% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 113 11.14 +/- 3.62 0.563% * 0.0408% (0.07 1.0 0.02 0.11) = 0.000% HG2 MET 126 - HN LYS+ 113 16.07 +/- 5.83 0.142% * 0.0940% (0.15 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 113 15.68 +/- 5.77 0.169% * 0.0682% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 113 11.14 +/- 1.96 0.151% * 0.0603% (0.10 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.28 +/- 3.84 0.456% * 0.0182% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 113 14.11 +/- 3.80 0.123% * 0.0276% (0.05 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 22.05 +/- 7.63 0.085% * 0.0326% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 113 14.15 +/- 2.14 0.027% * 0.0445% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 22.75 +/- 6.03 0.008% * 0.0484% (0.08 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 26.51 +/- 7.09 0.009% * 0.0197% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 15 chemical-shift based assignments, quality = 0.134, support = 1.78, residual support = 2.33: HA2 GLY 114 - HN LYS+ 113 5.52 +/- 0.57 60.296% * 34.2368% (0.13 1.65 2.14) = 70.622% kept HA ARG+ 84 - HN LYS+ 113 11.03 +/- 3.96 15.224% * 51.9738% (0.15 2.23 3.03) = 27.069% kept HA SER 85 - HN LYS+ 113 9.53 +/- 2.28 6.416% * 9.5663% (0.13 0.46 0.02) = 2.100% kept HA ALA 91 - HN LYS+ 113 13.62 +/- 3.53 4.939% * 0.3971% (0.12 0.02 0.02) = 0.067% HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 3.733% * 0.4651% (0.15 0.02 0.02) = 0.059% HA GLU- 75 - HN LYS+ 113 14.41 +/- 3.50 1.329% * 0.5184% (0.16 0.02 0.02) = 0.024% HA LYS+ 108 - HN LYS+ 113 12.66 +/- 2.34 1.700% * 0.2734% (0.09 0.02 0.02) = 0.016% HA THR 106 - HN LYS+ 113 10.62 +/- 2.20 2.269% * 0.1604% (0.05 0.02 0.02) = 0.012% HA VAL 73 - HN LYS+ 113 14.34 +/- 3.27 0.979% * 0.3042% (0.10 0.02 0.02) = 0.010% HA LEU 90 - HN LYS+ 113 12.06 +/- 3.06 2.139% * 0.1028% (0.03 0.02 0.02) = 0.008% HD3 PRO 59 - HN LYS+ 113 22.00 +/- 7.93 0.470% * 0.4160% (0.13 0.02 0.02) = 0.007% HA PRO 52 - HN LYS+ 113 25.56 +/- 7.00 0.247% * 0.4160% (0.13 0.02 0.02) = 0.004% HA GLU- 56 - HN LYS+ 113 24.82 +/- 7.49 0.096% * 0.4660% (0.15 0.02 0.02) = 0.002% HA PRO 59 - HN LYS+ 113 22.90 +/- 8.13 0.147% * 0.2529% (0.08 0.02 0.02) = 0.001% HA VAL 65 - HN LYS+ 113 23.49 +/- 3.99 0.018% * 0.4507% (0.14 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 2 structures by 0.31 A, kept. Not enough quality. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 12 chemical-shift based assignments, quality = 0.661, support = 3.8, residual support = 19.8: O HA LYS+ 113 - HN LYS+ 113 2.46 +/- 0.27 96.776% * 99.5708% (0.66 10.0 3.80 19.82) = 99.998% kept HA PRO 116 - HN LYS+ 113 6.89 +/- 2.58 1.871% * 0.0763% (0.51 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN LYS+ 113 6.72 +/- 1.00 0.428% * 0.0584% (0.39 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 75 9.73 +/- 2.59 0.780% * 0.0157% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 0.053% * 0.0272% (0.18 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 75 13.54 +/- 3.58 0.016% * 0.0576% (0.38 1.0 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 75 11.06 +/- 2.93 0.061% * 0.0113% (0.07 1.0 0.02 0.32) = 0.000% HA GLU- 107 - HN LYS+ 113 13.20 +/- 1.81 0.006% * 0.0540% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN GLU- 75 15.90 +/- 3.08 0.003% * 0.0441% (0.29 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 75 16.73 +/- 2.71 0.002% * 0.0338% (0.22 1.0 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 17.86 +/- 3.68 0.002% * 0.0194% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 75 18.81 +/- 3.83 0.001% * 0.0313% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 406 (0.83, 8.45, 122.40 ppm): 24 chemical-shift based assignments, quality = 0.665, support = 3.06, residual support = 19.6: HG3 LYS+ 113 - HN LYS+ 113 3.94 +/- 0.97 34.485% * 38.9004% (0.70 2.87 19.82) = 52.783% kept HG2 LYS+ 113 - HN LYS+ 113 4.15 +/- 0.70 21.763% * 44.9834% (0.74 3.14 19.82) = 38.520% kept * HG LEU 74 - HN GLU- 75 4.55 +/- 0.86 18.369% * 11.7003% (0.15 3.92 17.69) = 8.456% kept QD2 LEU 17 - HN GLU- 75 8.59 +/- 2.70 1.335% * 1.8059% (0.37 0.25 0.10) = 0.095% QD2 LEU 90 - HN LYS+ 113 10.68 +/- 3.45 5.272% * 0.2188% (0.56 0.02 0.02) = 0.045% QG1 VAL 94 - HN GLU- 75 6.97 +/- 2.39 6.698% * 0.1643% (0.42 0.02 0.13) = 0.043% QD2 LEU 17 - HN LYS+ 113 9.86 +/- 3.46 3.016% * 0.2484% (0.64 0.02 0.02) = 0.029% HB ILE 101 - HN LYS+ 113 11.31 +/- 4.16 3.116% * 0.0501% (0.13 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN GLU- 75 13.84 +/- 3.95 0.742% * 0.1568% (0.40 0.02 0.02) = 0.005% QB ALA 93 - HN GLU- 75 8.24 +/- 3.15 2.148% * 0.0512% (0.13 0.02 0.02) = 0.004% QB ALA 93 - HN LYS+ 113 13.46 +/- 3.36 0.672% * 0.0884% (0.23 0.02 0.02) = 0.002% QD1 ILE 29 - HN LYS+ 113 14.51 +/- 4.40 0.199% * 0.2484% (0.64 0.02 0.02) = 0.002% QD2 LEU 90 - HN GLU- 75 10.19 +/- 2.59 0.312% * 0.1267% (0.33 0.02 0.02) = 0.002% QG1 VAL 94 - HN LYS+ 113 12.52 +/- 3.56 0.118% * 0.2838% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 113 - HN GLU- 75 14.00 +/- 3.92 0.201% * 0.1657% (0.43 0.02 0.02) = 0.001% HB ILE 101 - HN GLU- 75 11.23 +/- 5.04 0.881% * 0.0290% (0.07 0.02 8.54) = 0.001% QD1 ILE 29 - HN GLU- 75 13.55 +/- 2.87 0.132% * 0.1438% (0.37 0.02 0.02) = 0.001% QD2 LEU 67 - HN GLU- 75 10.61 +/- 2.44 0.182% * 0.0807% (0.21 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN LYS+ 113 10.92 +/- 2.15 0.095% * 0.1177% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 113 10.87 +/- 2.32 0.124% * 0.0796% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 12.52 +/- 2.92 0.081% * 0.1030% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 19.11 +/- 3.54 0.035% * 0.0461% (0.12 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 16.75 +/- 2.71 0.008% * 0.1394% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 19.28 +/- 3.20 0.016% * 0.0681% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 26 chemical-shift based assignments, quality = 0.303, support = 3.14, residual support = 8.46: O HA PRO 112 - HN LYS+ 113 3.00 +/- 0.52 84.911% * 78.5393% (0.30 10.0 3.14 8.49) = 98.635% kept HA VAL 73 - HN GLU- 75 5.02 +/- 0.78 5.983% * 14.1934% (0.33 1.0 3.27 6.39) = 1.256% kept HA ARG+ 84 - HN LYS+ 113 11.03 +/- 3.96 1.459% * 4.2169% (0.15 1.0 2.23 3.03) = 0.091% HA SER 85 - HN LYS+ 113 9.53 +/- 2.28 0.548% * 1.2213% (0.20 1.0 0.46 0.02) = 0.010% HA PRO 104 - HN LYS+ 113 9.51 +/- 3.53 0.733% * 0.1807% (0.70 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN GLU- 75 9.73 +/- 2.59 1.307% * 0.0952% (0.37 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN LYS+ 113 13.62 +/- 3.53 1.967% * 0.0590% (0.23 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLU- 75 9.03 +/- 2.42 1.706% * 0.0219% (0.08 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 0.145% * 0.1644% (0.63 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 113 10.62 +/- 2.20 0.152% * 0.1460% (0.56 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 113 12.06 +/- 3.06 0.089% * 0.1713% (0.66 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 75 10.71 +/- 2.63 0.145% * 0.0992% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 75 12.53 +/- 3.41 0.121% * 0.1046% (0.40 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 14.34 +/- 3.27 0.070% * 0.1499% (0.58 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 9.64 +/- 2.02 0.281% * 0.0307% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 75 10.70 +/- 2.85 0.234% * 0.0341% (0.13 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 22.00 +/- 7.93 0.048% * 0.0531% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 113 15.99 +/- 3.88 0.014% * 0.1312% (0.51 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 75 16.17 +/- 3.60 0.021% * 0.0845% (0.33 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 75 13.93 +/- 2.86 0.023% * 0.0760% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 75 15.90 +/- 3.42 0.019% * 0.0455% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 25.56 +/- 7.00 0.006% * 0.0531% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 18.33 +/- 4.08 0.012% * 0.0246% (0.09 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 19.94 +/- 4.39 0.003% * 0.0307% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 23.49 +/- 3.99 0.001% * 0.0425% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 24.22 +/- 3.46 0.001% * 0.0307% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 34 chemical-shift based assignments, quality = 0.688, support = 4.18, residual support = 27.6: * O HA GLU- 75 - HN GLU- 75 2.55 +/- 0.28 92.437% * 85.1766% (0.69 10.0 4.20 27.76) = 99.579% kept HA VAL 73 - HN GLU- 75 5.02 +/- 0.78 2.996% * 9.7444% (0.48 1.0 3.27 6.39) = 0.369% HA2 GLY 114 - HN LYS+ 113 5.52 +/- 0.57 1.181% * 2.3452% (0.23 1.0 1.65 2.14) = 0.035% HA ARG+ 84 - HN LYS+ 113 11.03 +/- 3.96 0.874% * 1.3332% (0.10 1.0 2.23 3.03) = 0.015% HA ASN 89 - HN GLU- 75 9.73 +/- 2.59 0.417% * 0.1064% (0.86 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 113 9.53 +/- 2.28 0.214% * 0.2063% (0.07 1.0 0.46 0.02) = 0.001% HA ARG+ 84 - HN GLU- 75 9.03 +/- 2.42 0.362% * 0.0482% (0.39 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 75 9.22 +/- 3.07 0.276% * 0.0482% (0.39 1.0 0.02 0.28) = 0.000% HA ALA 91 - HN LYS+ 113 13.62 +/- 3.53 0.897% * 0.0081% (0.07 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 9.64 +/- 2.02 0.067% * 0.0362% (0.29 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 75 10.70 +/- 2.85 0.058% * 0.0326% (0.26 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 0.070% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 113 11.59 +/- 2.52 0.056% * 0.0120% (0.10 1.0 0.02 0.11) = 0.000% HA2 GLY 114 - HN GLU- 75 15.04 +/- 3.72 0.006% * 0.1150% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 113 12.66 +/- 2.34 0.019% * 0.0281% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 113 14.41 +/- 3.50 0.019% * 0.0211% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 14.34 +/- 3.27 0.020% * 0.0148% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 18.33 +/- 4.08 0.003% * 0.0440% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 75 19.66 +/- 3.95 0.001% * 0.1132% (0.92 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 75 20.59 +/- 4.80 0.001% * 0.1110% (0.90 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 22.00 +/- 7.93 0.011% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 22.90 +/- 8.13 0.003% * 0.0275% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 17.21 +/- 3.12 0.003% * 0.0181% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 113 26.37 +/- 8.49 0.004% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 19.94 +/- 4.39 0.001% * 0.0362% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 113 24.82 +/- 7.49 0.001% * 0.0268% (0.22 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 75 20.41 +/- 2.91 0.001% * 0.0526% (0.43 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 75 24.56 +/- 4.53 0.000% * 0.1083% (0.88 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 113 23.71 +/- 5.63 0.001% * 0.0130% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 75 26.01 +/- 4.19 0.000% * 0.0617% (0.50 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 24.22 +/- 3.46 0.000% * 0.0362% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 25.56 +/- 7.00 0.001% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 23.49 +/- 3.99 0.000% * 0.0109% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 113 23.33 +/- 4.48 0.000% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept Peak 413 (1.76, 7.81, 122.18 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 1.71, residual support = 2.04: * HB3 ARG+ 53 - HN LYS+ 55 4.19 +/- 0.35 99.128% * 93.8027% (0.56 1.71 2.04) = 99.995% kept HB3 GLU- 50 - HN LYS+ 55 10.08 +/- 1.66 0.794% * 0.5374% (0.28 0.02 0.02) = 0.005% HG2 PRO 31 - HN LYS+ 55 18.09 +/- 3.53 0.062% * 0.3385% (0.17 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 55 24.74 +/- 3.35 0.004% * 1.9287% (0.99 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 55 27.82 +/- 5.20 0.004% * 1.9158% (0.99 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 55 23.93 +/- 3.53 0.004% * 1.0943% (0.56 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 55 27.91 +/- 5.82 0.004% * 0.3825% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.17 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 4.11, residual support = 17.5: * T HN GLU- 54 - HN LYS+ 55 2.56 +/- 0.51 99.997% * 99.9131% (0.83 10.00 4.11 17.50) = 100.000% kept HN LYS+ 66 - HN LYS+ 55 16.25 +/- 1.73 0.003% * 0.0869% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 16 chemical-shift based assignments, quality = 0.597, support = 4.24, residual support = 20.8: * O HB3 LYS+ 55 - HN LYS+ 55 3.03 +/- 0.47 77.164% * 82.0712% (0.60 10.0 4.26 20.88) = 97.478% kept HB3 GLU- 54 - HN LYS+ 55 4.05 +/- 0.30 18.944% * 6.7086% (0.25 1.0 3.98 17.50) = 1.956% kept HB3 GLU- 56 - HN LYS+ 55 5.70 +/- 0.91 3.594% * 10.2239% (0.68 1.0 2.20 18.48) = 0.566% kept HB2 LEU 23 - HN LYS+ 55 10.29 +/- 1.62 0.117% * 0.0983% (0.72 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 55 12.17 +/- 3.50 0.104% * 0.0607% (0.45 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 55 12.97 +/- 2.13 0.038% * 0.1280% (0.94 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 55 25.03 +/- 8.14 0.023% * 0.1306% (0.96 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 55 18.35 +/- 3.35 0.004% * 0.0766% (0.56 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 55 21.54 +/- 5.54 0.002% * 0.0376% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 27.21 +/- 8.51 0.003% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 55 28.05 +/- 5.62 0.000% * 0.1341% (0.99 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 55 29.23 +/- 7.89 0.002% * 0.0209% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 55 26.19 +/- 3.93 0.000% * 0.1083% (0.80 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 55 26.94 +/- 3.67 0.000% * 0.1130% (0.83 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 55 28.68 +/- 9.12 0.001% * 0.0268% (0.20 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 55 27.59 +/- 6.02 0.001% * 0.0376% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 8 chemical-shift based assignments, quality = 0.975, support = 4.26, residual support = 20.9: * O HA LYS+ 55 - HN LYS+ 55 2.75 +/- 0.23 99.978% * 99.5370% (0.98 10.0 4.26 20.88) = 100.000% kept HB THR 46 - HN LYS+ 55 13.94 +/- 2.64 0.020% * 0.0995% (0.98 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 55 28.39 +/- 7.21 0.001% * 0.0813% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 55 24.17 +/- 4.08 0.000% * 0.0606% (0.59 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 26.61 +/- 4.40 0.000% * 0.0616% (0.60 1.0 0.02 0.02) = 0.000% HA SER 77 - HN LYS+ 55 27.80 +/- 4.61 0.000% * 0.0911% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 24.68 +/- 2.51 0.000% * 0.0406% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LYS+ 55 29.54 +/- 5.52 0.000% * 0.0282% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 3.13, residual support = 17.5: * O HA GLU- 54 - HN LYS+ 55 3.26 +/- 0.21 91.043% * 99.2067% (0.99 10.0 3.13 17.50) = 99.997% kept HA GLU- 56 - HN LYS+ 55 5.05 +/- 0.45 8.057% * 0.0250% (0.25 1.0 0.02 18.48) = 0.002% HA SER 49 - HN LYS+ 55 10.00 +/- 1.74 0.374% * 0.1001% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 55 9.66 +/- 2.02 0.367% * 0.0648% (0.64 1.0 0.02 0.85) = 0.000% HB3 SER 49 - HN LYS+ 55 11.90 +/- 1.76 0.084% * 0.0727% (0.72 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 55 17.16 +/- 2.79 0.013% * 0.0801% (0.80 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 55 26.14 +/- 8.23 0.027% * 0.0341% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 55 14.26 +/- 2.05 0.022% * 0.0160% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN LYS+ 55 25.26 +/- 7.45 0.003% * 0.0765% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 55 27.21 +/- 8.61 0.003% * 0.0607% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 55 24.17 +/- 4.08 0.001% * 0.0925% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 55 23.39 +/- 2.94 0.001% * 0.0999% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 55 26.85 +/- 8.45 0.003% * 0.0309% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 55 24.68 +/- 2.51 0.001% * 0.0401% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 13 chemical-shift based assignments, quality = 0.592, support = 3.07, residual support = 16.8: * HG3 GLU- 54 - HN LYS+ 55 4.73 +/- 0.52 81.533% * 79.7112% (0.60 3.15 17.50) = 96.017% kept HA1 GLY 58 - HN LYS+ 55 7.10 +/- 1.57 16.853% * 15.9804% (0.31 1.23 0.02) = 3.979% kept HB2 GLU- 50 - HN LYS+ 55 10.60 +/- 1.66 1.254% * 0.1289% (0.15 0.02 0.02) = 0.002% HB2 LYS+ 113 - HN LYS+ 55 24.04 +/- 8.08 0.060% * 0.6385% (0.76 0.02 0.02) = 0.001% HG2 MET 126 - HN LYS+ 55 26.02 +/- 7.68 0.043% * 0.7712% (0.92 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 55 25.66 +/- 7.58 0.101% * 0.2323% (0.28 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 55 21.14 +/- 5.33 0.038% * 0.5405% (0.64 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 55 27.75 +/- 8.88 0.057% * 0.1860% (0.22 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 55 24.97 +/- 4.93 0.009% * 0.7247% (0.86 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 55 27.45 +/- 4.68 0.008% * 0.5739% (0.68 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 55 27.43 +/- 8.47 0.028% * 0.1131% (0.13 0.02 0.02) = 0.000% HG2 PRO 104 - HN LYS+ 55 24.26 +/- 4.56 0.010% * 0.1860% (0.22 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 55 25.66 +/- 4.06 0.005% * 0.2134% (0.25 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.83, residual support = 20.9: * O HB2 LYS+ 55 - HN LYS+ 55 3.03 +/- 0.60 99.722% * 99.6133% (0.76 10.0 3.83 20.88) = 100.000% kept QG2 THR 46 - HN LYS+ 55 11.27 +/- 2.68 0.269% * 0.0686% (0.52 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LYS+ 55 18.94 +/- 3.98 0.005% * 0.0895% (0.68 1.0 0.02 0.02) = 0.000% HB3 LEU 74 - HN LYS+ 55 22.63 +/- 3.16 0.002% * 0.1292% (0.99 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 55 21.75 +/- 3.23 0.002% * 0.0994% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 0.02, residual support = 0.02: HG LEU 23 - HN LYS+ 55 10.05 +/- 1.59 58.416% * 2.6316% (0.15 0.02 0.02) = 41.650% kept HG3 LYS+ 60 - HN LYS+ 55 12.96 +/- 2.42 21.314% * 2.9870% (0.17 0.02 0.02) = 17.249% kept HD3 LYS+ 32 - HN LYS+ 55 19.34 +/- 4.46 2.786% * 16.9049% (0.99 0.02 0.02) = 12.758% kept HB ILE 100 - HN LYS+ 55 18.89 +/- 5.11 7.393% * 3.3753% (0.20 0.02 0.02) = 6.760% kept HB3 LYS+ 32 - HN LYS+ 55 19.49 +/- 3.14 1.711% * 13.0346% (0.76 0.02 0.02) = 6.044% kept HG3 LYS+ 110 - HN LYS+ 55 25.02 +/- 6.78 1.198% * 14.2462% (0.83 0.02 0.02) = 4.625% kept HG2 LYS+ 110 - HN LYS+ 55 25.12 +/- 6.61 1.039% * 13.6572% (0.80 0.02 0.02) = 3.846% kept HG12 ILE 101 - HN LYS+ 55 20.43 +/- 5.52 2.244% * 3.3753% (0.20 0.02 0.02) = 2.052% kept HB2 LEU 67 - HN LYS+ 55 18.33 +/- 2.39 2.140% * 3.3753% (0.20 0.02 0.02) = 1.957% kept HB3 LEU 17 - HN LYS+ 55 24.64 +/- 3.81 0.326% * 16.1341% (0.94 0.02 0.02) = 1.425% kept HG3 LYS+ 78 - HN LYS+ 55 29.40 +/- 5.30 0.451% * 7.6467% (0.45 0.02 0.02) = 0.933% kept HB ILE 19 - HN LYS+ 55 20.25 +/- 2.41 0.981% * 2.6316% (0.15 0.02 0.02) = 0.699% kept Distance limit 4.95 A violated in 19 structures by 4.06 A, eliminated. Peak unassigned. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 4.79, residual support = 47.4: * O HB VAL 47 - HN VAL 47 2.71 +/- 0.49 98.158% * 99.5565% (0.98 10.0 4.79 47.38) = 99.999% kept HB2 ASP- 28 - HN VAL 47 9.74 +/- 2.36 0.495% * 0.0996% (0.98 1.0 0.02 0.02) = 0.001% HB3 LEU 43 - HN VAL 47 7.00 +/- 1.22 1.096% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 47 10.61 +/- 3.04 0.181% * 0.0239% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 47 17.01 +/- 3.79 0.009% * 0.1007% (0.99 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 47 12.45 +/- 3.41 0.045% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 47 18.09 +/- 4.23 0.009% * 0.0758% (0.75 1.0 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 47 22.30 +/- 5.19 0.002% * 0.0848% (0.83 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 18.98 +/- 4.31 0.005% * 0.0253% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 3.25, residual support = 18.6: * HB THR 46 - HN VAL 47 3.11 +/- 0.61 99.827% * 97.2883% (0.99 3.25 18.58) = 99.999% kept HA LYS+ 55 - HN VAL 47 13.20 +/- 3.00 0.143% * 0.5989% (0.99 0.02 0.02) = 0.001% HA ASN 89 - HN VAL 47 18.23 +/- 3.41 0.013% * 0.3598% (0.59 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 47 16.39 +/- 2.85 0.008% * 0.2386% (0.39 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 47 20.13 +/- 4.32 0.005% * 0.3421% (0.57 0.02 0.02) = 0.000% HA SER 77 - HN VAL 47 21.20 +/- 4.11 0.002% * 0.5241% (0.87 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 47 26.29 +/- 4.57 0.001% * 0.4618% (0.76 0.02 0.02) = 0.000% HA LYS+ 78 - HN VAL 47 23.02 +/- 4.78 0.002% * 0.1865% (0.31 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 5.51, residual support = 18.6: * T HN THR 46 - HN VAL 47 2.56 +/- 0.26 99.994% * 99.7488% (0.83 10.00 5.51 18.58) = 100.000% kept HN ALA 37 - HN VAL 47 16.59 +/- 2.25 0.002% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 18.93 +/- 3.13 0.002% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN VAL 47 21.99 +/- 3.69 0.001% * 0.0956% (0.80 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 24.83 +/- 6.50 0.001% * 0.0369% (0.31 1.00 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 25.61 +/- 4.64 0.000% * 0.0448% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.799, support = 4.73, residual support = 47.4: * QG1 VAL 47 - HN VAL 47 2.57 +/- 0.69 62.247% * 43.3553% (0.73 4.69 47.38) = 56.833% kept QG2 VAL 47 - HN VAL 47 2.98 +/- 0.81 37.517% * 54.6364% (0.90 4.78 47.38) = 43.167% kept QD1 LEU 67 - HN VAL 47 8.84 +/- 2.24 0.122% * 0.1647% (0.65 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 47 9.35 +/- 1.92 0.048% * 0.1442% (0.57 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 47 14.93 +/- 3.95 0.034% * 0.1344% (0.53 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 47 10.13 +/- 1.06 0.013% * 0.2127% (0.83 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 47 12.78 +/- 2.96 0.014% * 0.0708% (0.28 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 47 18.82 +/- 4.04 0.002% * 0.2541% (1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 47 21.08 +/- 6.05 0.001% * 0.2209% (0.87 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 47 17.98 +/- 4.13 0.001% * 0.1946% (0.76 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 47 21.56 +/- 5.23 0.001% * 0.2496% (0.98 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 47 17.78 +/- 4.04 0.001% * 0.0635% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 47 19.26 +/- 3.47 0.000% * 0.1545% (0.61 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 47 22.41 +/- 4.91 0.000% * 0.1442% (0.57 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 4.45, residual support = 18.6: * QG2 THR 46 - HN VAL 47 2.64 +/- 0.62 97.082% * 98.5071% (0.94 4.45 18.58) = 99.996% kept HG2 LYS+ 32 - HN VAL 47 11.08 +/- 4.21 2.652% * 0.1167% (0.25 0.02 0.02) = 0.003% HB2 LYS+ 55 - HN VAL 47 12.54 +/- 2.94 0.113% * 0.4671% (1.00 0.02 0.02) = 0.001% HG LEU 74 - HN VAL 47 14.93 +/- 3.95 0.094% * 0.3418% (0.73 0.02 0.02) = 0.000% HB3 LEU 74 - HN VAL 47 15.78 +/- 3.77 0.027% * 0.3749% (0.80 0.02 0.02) = 0.000% QB ALA 103 - HN VAL 47 16.04 +/- 3.68 0.033% * 0.1925% (0.41 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 4.12, residual support = 47.4: * O HA VAL 47 - HN VAL 47 2.84 +/- 0.06 99.591% * 99.8033% (0.53 10.0 4.12 47.38) = 100.000% kept HA1 GLY 58 - HN VAL 47 10.61 +/- 3.04 0.382% * 0.0664% (0.35 1.0 0.02 0.02) = 0.000% HB3 ASP- 25 - HN VAL 47 12.39 +/- 2.55 0.028% * 0.1303% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): 13 chemical-shift based assignments, quality = 0.443, support = 0.0199, residual support = 0.0199: HA LYS+ 117 - HN LYS+ 113 9.57 +/- 2.08 28.978% * 9.9721% (0.49 0.02 0.02) = 37.251% kept HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 23.304% * 8.6615% (0.43 0.02 0.02) = 26.020% kept HA VAL 73 - HN LYS+ 113 14.34 +/- 3.27 7.355% * 11.1193% (0.55 0.02 0.02) = 10.542% kept HA SER 88 - HN LYS+ 113 10.09 +/- 2.78 22.835% * 2.7726% (0.14 0.02 0.02) = 8.161% kept HA2 GLY 26 - HN LYS+ 113 17.98 +/- 7.27 5.439% * 10.7309% (0.53 0.02 0.02) = 7.524% kept HA1 GLY 26 - HN LYS+ 113 18.32 +/- 7.46 4.759% * 7.6379% (0.38 0.02 0.02) = 4.685% kept HA LYS+ 60 - HN LYS+ 113 23.09 +/- 7.71 1.720% * 9.9721% (0.49 0.02 0.02) = 2.211% kept HA ASN 57 - HN LYS+ 113 24.50 +/- 8.73 1.514% * 8.9036% (0.44 0.02 0.02) = 1.738% kept HA TRP 51 - HN LYS+ 113 23.11 +/- 6.60 1.095% * 6.2952% (0.31 0.02 0.02) = 0.888% kept HA VAL 94 - HN LYS+ 113 16.29 +/- 3.32 2.392% * 1.7157% (0.08 0.02 0.02) = 0.529% kept HA THR 38 - HN LYS+ 113 23.97 +/- 3.47 0.140% * 10.7309% (0.53 0.02 0.02) = 0.194% HA ALA 37 - HN LYS+ 113 24.86 +/- 3.74 0.135% * 9.2876% (0.46 0.02 0.02) = 0.161% HB THR 61 - HN LYS+ 113 24.65 +/- 6.43 0.335% * 2.2005% (0.11 0.02 0.02) = 0.095% Distance limit 3.84 A violated in 19 structures by 3.31 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 4 chemical-shift based assignments, quality = 0.52, support = 3.8, residual support = 19.8: O HA LYS+ 113 - HN LYS+ 113 2.46 +/- 0.27 97.556% * 99.7680% (0.52 10.0 3.80 19.82) = 99.997% kept HA PRO 116 - HN LYS+ 113 6.89 +/- 2.58 1.957% * 0.1052% (0.55 1.0 0.02 0.02) = 0.002% HA ASP- 115 - HN LYS+ 113 6.72 +/- 1.00 0.433% * 0.0998% (0.52 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 113 10.06 +/- 2.16 0.054% * 0.0270% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.76, 8.48, 122.22 ppm): 8 chemical-shift based assignments, quality = 0.521, support = 1.99, residual support = 2.61: HB2 ARG+ 84 - HN LYS+ 113 10.69 +/- 4.18 21.180% * 71.7873% (0.54 2.16 3.03) = 85.533% kept HB3 GLU- 18 - HN LYS+ 113 11.57 +/- 3.67 9.121% * 26.4619% (0.40 1.09 0.11) = 13.578% kept HB3 PRO 116 - HN LYS+ 113 7.05 +/- 3.04 54.632% * 0.2071% (0.17 0.02 0.02) = 0.637% kept HB3 ARG+ 53 - HN LYS+ 113 25.14 +/- 7.88 4.957% * 0.4873% (0.40 0.02 0.02) = 0.136% HG2 PRO 31 - HN LYS+ 113 15.12 +/- 4.36 9.651% * 0.1866% (0.15 0.02 0.02) = 0.101% HB VAL 94 - HN LYS+ 113 15.61 +/- 3.99 0.415% * 0.6348% (0.52 0.02 0.02) = 0.015% HB3 GLU- 50 - HN LYS+ 113 22.94 +/- 6.40 0.035% * 0.1175% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 113 25.71 +/- 5.00 0.007% * 0.1175% (0.10 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 3 structures by 0.67 A, kept. Peak 443 (7.95, 7.96, 122.12 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept Peak 444 (1.85, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 4.65, residual support = 42.7: * O HB3 LYS+ 72 - HN LYS+ 72 3.16 +/- 0.44 96.955% * 99.5928% (1.00 10.0 4.65 42.68) = 99.999% kept HB VAL 73 - HN LYS+ 72 6.18 +/- 0.75 2.888% * 0.0174% (0.17 1.0 0.02 19.89) = 0.001% HB2 PRO 104 - HN LYS+ 72 14.92 +/- 3.95 0.063% * 0.0994% (1.00 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 72 15.29 +/- 2.86 0.025% * 0.0797% (0.80 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 72 19.26 +/- 4.43 0.020% * 0.0644% (0.65 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 72 15.21 +/- 3.05 0.034% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN LYS+ 72 20.53 +/- 4.33 0.007% * 0.0644% (0.65 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 72 20.54 +/- 4.35 0.005% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 24.39 +/- 4.45 0.003% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 445 (0.67, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 4.26, residual support = 26.4: * QG2 VAL 94 - HN LYS+ 72 3.81 +/- 1.88 82.893% * 98.2010% (0.49 4.27 26.43) = 99.907% kept HG12 ILE 19 - HN LYS+ 72 8.60 +/- 3.39 8.389% * 0.4975% (0.53 0.02 0.02) = 0.051% QD1 ILE 19 - HN LYS+ 72 7.30 +/- 2.68 8.692% * 0.3888% (0.41 0.02 0.02) = 0.041% QG1 VAL 62 - HN LYS+ 72 18.05 +/- 3.10 0.026% * 0.9126% (0.96 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 2 structures by 0.40 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.445, support = 4.43, residual support = 41.9: * O HB2 LYS+ 72 - HN LYS+ 72 3.07 +/- 0.53 53.944% * 70.9226% (0.45 10.0 4.42 42.68) = 86.131% kept HG3 LYS+ 72 - HN LYS+ 72 3.51 +/- 0.93 40.325% * 13.1431% (0.34 1.0 4.87 42.68) = 11.932% kept QB ALA 70 - HN LYS+ 72 4.90 +/- 0.97 5.469% * 15.7368% (0.96 1.0 2.06 2.00) = 1.938% kept HG LEU 74 - HN LYS+ 72 8.79 +/- 1.58 0.231% * 0.0369% (0.23 1.0 0.02 3.32) = 0.000% HB3 LEU 67 - HN LYS+ 72 11.72 +/- 2.17 0.030% * 0.0709% (0.45 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 72 24.38 +/- 4.42 0.001% * 0.0896% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.753, support = 1.71, residual support = 3.04: HN THR 95 - HN LYS+ 72 5.47 +/- 2.27 63.944% * 46.3023% (0.69 1.00 2.58 4.62) = 63.027% kept T HN SER 69 - HN LYS+ 72 6.72 +/- 2.24 32.505% * 53.4202% (0.87 10.00 0.24 0.34) = 36.964% kept HN LYS+ 32 - HN LYS+ 72 11.07 +/- 3.78 3.546% * 0.1163% (0.22 1.00 0.02 0.02) = 0.009% HN ASN 57 - HN LYS+ 72 25.00 +/- 3.05 0.005% * 0.1612% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 1 structures by 0.12 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.65, residual support = 42.7: * O HA LYS+ 72 - HN LYS+ 72 2.93 +/- 0.01 99.732% * 99.8359% (1.00 10.0 4.65 42.68) = 100.000% kept HA LEU 17 - HN LYS+ 72 11.38 +/- 2.47 0.154% * 0.0308% (0.31 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 72 12.42 +/- 2.67 0.093% * 0.0506% (0.51 1.0 0.02 0.02) = 0.000% HA THR 79 - HN LYS+ 72 14.46 +/- 2.68 0.020% * 0.0341% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 22.95 +/- 2.57 0.001% * 0.0486% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.646, support = 3.62, residual support = 15.1: * O HA1 GLY 71 - HN LYS+ 72 2.70 +/- 0.39 93.743% * 99.3874% (0.65 10.0 3.62 15.06) = 99.996% kept HB2 SER 69 - HN LYS+ 72 6.77 +/- 1.95 5.949% * 0.0577% (0.37 1.0 0.02 0.34) = 0.004% HD3 PRO 31 - HN LYS+ 72 11.65 +/- 3.92 0.214% * 0.0932% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 72 13.01 +/- 2.32 0.021% * 0.1523% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 72 12.42 +/- 2.67 0.049% * 0.0599% (0.39 1.0 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 72 15.25 +/- 3.34 0.010% * 0.0632% (0.41 1.0 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 72 14.72 +/- 2.81 0.012% * 0.0342% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 72 20.42 +/- 3.06 0.001% * 0.1174% (0.76 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 18.36 +/- 1.89 0.001% * 0.0348% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 10 chemical-shift based assignments, quality = 0.603, support = 3.62, residual support = 15.0: * O HA2 GLY 71 - HN LYS+ 72 3.32 +/- 0.42 85.235% * 94.5527% (0.61 10.0 3.62 15.06) = 99.213% kept HA ALA 70 - HN LYS+ 72 5.26 +/- 1.07 14.116% * 4.5245% (0.20 1.0 2.93 2.00) = 0.786% kept HA ASN 89 - HN LYS+ 72 12.42 +/- 2.67 0.227% * 0.1541% (0.99 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 72 15.93 +/- 3.83 0.356% * 0.0585% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 72 14.84 +/- 2.64 0.032% * 0.0883% (0.57 1.0 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 72 17.77 +/- 3.04 0.012% * 0.1191% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 72 17.53 +/- 3.39 0.012% * 0.0759% (0.49 1.0 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 72 20.38 +/- 3.61 0.006% * 0.1475% (0.94 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 72 20.80 +/- 3.77 0.003% * 0.1248% (0.80 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 72 25.73 +/- 3.27 0.001% * 0.1545% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.104, support = 0.02, residual support = 0.02: HA SER 88 - HN GLU- 109 14.26 +/- 3.20 22.036% * 9.9933% (0.12 0.02 0.02) = 29.035% kept HA ASN 89 - HN GLU- 109 14.26 +/- 1.80 17.539% * 9.4846% (0.11 0.02 0.02) = 21.933% kept HA LYS+ 117 - HN GLU- 109 13.76 +/- 3.22 32.970% * 4.2571% (0.05 0.02 0.02) = 18.506% kept HA VAL 73 - HN GLU- 109 19.20 +/- 3.35 8.253% * 12.3419% (0.14 0.02 0.02) = 13.429% kept HA ASN 57 - HN GLU- 109 26.76 +/- 9.38 4.540% * 11.8057% (0.14 0.02 0.02) = 7.067% kept HA2 GLY 26 - HN GLU- 109 22.21 +/- 7.44 4.911% * 5.5953% (0.06 0.02 0.02) = 3.623% kept HA TRP 51 - HN GLU- 109 26.24 +/- 7.51 1.311% * 12.4525% (0.14 0.02 0.02) = 2.152% kept HA1 GLY 26 - HN GLU- 109 22.29 +/- 7.70 6.807% * 2.1857% (0.03 0.02 0.02) = 1.962% kept HA ALA 37 - HN GLU- 109 28.89 +/- 4.88 0.551% * 11.5206% (0.13 0.02 0.02) = 0.838% kept HA LYS+ 60 - HN GLU- 109 26.93 +/- 6.87 0.566% * 10.8256% (0.12 0.02 0.02) = 0.808% kept HA THR 38 - HN GLU- 109 28.00 +/- 4.74 0.515% * 9.5377% (0.11 0.02 0.02) = 0.648% kept Distance limit 5.19 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 16 chemical-shift based assignments, quality = 0.14, support = 2.87, residual support = 25.7: O HB2 GLU- 109 - HN GLU- 109 3.27 +/- 0.56 63.335% * 90.2508% (0.14 10.0 2.83 26.87) = 94.514% kept HB3 LYS+ 108 - HN GLU- 109 3.69 +/- 0.89 36.327% * 9.1334% (0.08 1.0 3.58 5.79) = 5.486% kept HG3 PRO 112 - HN GLU- 109 9.87 +/- 1.50 0.178% * 0.0225% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 109 12.17 +/- 1.95 0.059% * 0.0475% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 109 18.62 +/- 4.02 0.011% * 0.0690% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 109 14.58 +/- 3.25 0.015% * 0.0475% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 109 15.88 +/- 3.88 0.009% * 0.0783% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 109 14.90 +/- 3.20 0.010% * 0.0547% (0.09 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 109 13.82 +/- 3.17 0.026% * 0.0179% (0.03 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 109 22.97 +/- 4.29 0.005% * 0.0885% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 19.96 +/- 5.15 0.017% * 0.0201% (0.03 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 26.27 +/- 8.02 0.002% * 0.0371% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN GLU- 109 25.88 +/- 8.05 0.003% * 0.0225% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 109 25.99 +/- 4.00 0.001% * 0.0655% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 29.65 +/- 5.70 0.001% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 26.21 +/- 3.44 0.001% * 0.0139% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.997, support = 5.52, residual support = 51.5: * O HA LEU 67 - HN ILE 68 2.37 +/- 0.16 100.000% *100.0000% (1.00 10.0 5.52 51.52) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 14 chemical-shift based assignments, quality = 0.919, support = 5.18, residual support = 48.4: * HG13 ILE 68 - HN ILE 68 4.04 +/- 0.86 41.889% * 51.4890% (0.90 5.86 45.58) = 51.449% kept QD1 LEU 67 - HN ILE 68 3.95 +/- 0.92 49.044% * 41.4194% (0.94 4.47 51.52) = 48.456% kept HG LEU 74 - HN ILE 68 11.66 +/- 2.78 0.500% * 5.7254% (0.55 1.06 0.76) = 0.068% QG2 VAL 47 - HN ILE 68 8.62 +/- 2.62 4.422% * 0.1110% (0.57 0.02 0.02) = 0.012% QG1 VAL 47 - HN ILE 68 8.67 +/- 2.15 2.453% * 0.1922% (0.98 0.02 0.02) = 0.011% QG1 VAL 40 - HN ILE 68 8.19 +/- 1.42 0.803% * 0.0955% (0.49 0.02 0.02) = 0.002% QG2 VAL 73 - HN ILE 68 9.96 +/- 2.14 0.541% * 0.0669% (0.34 0.02 0.02) = 0.001% QG2 VAL 99 - HN ILE 68 11.36 +/- 3.12 0.213% * 0.0605% (0.31 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 68 15.86 +/- 2.74 0.061% * 0.1701% (0.87 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 68 17.34 +/- 3.28 0.052% * 0.1810% (0.92 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 68 16.79 +/- 2.53 0.012% * 0.1944% (0.99 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 68 21.11 +/- 5.36 0.006% * 0.1032% (0.53 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 68 20.91 +/- 3.76 0.004% * 0.1424% (0.73 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 68 21.84 +/- 3.43 0.003% * 0.0489% (0.25 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 3.59, residual support = 51.5: * HG LEU 67 - HN ILE 68 4.15 +/- 0.69 75.017% * 97.2946% (1.00 3.59 51.52) = 99.898% kept QD1 ILE 19 - HN ILE 68 8.13 +/- 2.70 7.343% * 0.3935% (0.73 0.02 2.18) = 0.040% QG2 ILE 48 - HN ILE 68 8.01 +/- 1.71 3.788% * 0.3935% (0.73 0.02 0.02) = 0.020% QG2 VAL 40 - HN ILE 68 7.44 +/- 2.03 8.449% * 0.1507% (0.28 0.02 0.02) = 0.017% QG2 VAL 94 - HN ILE 68 8.81 +/- 2.10 3.195% * 0.3506% (0.65 0.02 0.02) = 0.015% HG12 ILE 19 - HN ILE 68 10.29 +/- 3.01 0.971% * 0.3287% (0.61 0.02 2.18) = 0.004% QG2 ILE 101 - HN ILE 68 14.17 +/- 3.02 0.311% * 0.4527% (0.83 0.02 0.02) = 0.002% HG2 PRO 59 - HN ILE 68 14.03 +/- 3.93 0.253% * 0.5407% (1.00 0.02 0.02) = 0.002% QG1 VAL 62 - HN ILE 68 11.42 +/- 2.42 0.672% * 0.0949% (0.17 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.01 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 5.99, residual support = 51.5: * HB2 LEU 67 - HN ILE 68 4.08 +/- 0.51 95.390% * 98.0291% (1.00 5.99 51.52) = 99.995% kept HB3 MET 97 - HN ILE 68 9.58 +/- 2.96 2.421% * 0.0816% (0.25 0.02 0.23) = 0.002% HD3 LYS+ 32 - HN ILE 68 10.62 +/- 2.85 1.452% * 0.0816% (0.25 0.02 0.02) = 0.001% HG LEU 23 - HN ILE 68 14.45 +/- 2.81 0.184% * 0.3245% (0.99 0.02 0.02) = 0.001% HG12 ILE 101 - HN ILE 68 16.16 +/- 4.01 0.146% * 0.3274% (1.00 0.02 0.02) = 0.001% HB ILE 100 - HN ILE 68 14.53 +/- 2.58 0.089% * 0.3274% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ILE 68 13.50 +/- 2.78 0.216% * 0.1011% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 68 18.87 +/- 4.11 0.037% * 0.2840% (0.87 0.02 0.02) = 0.000% HB3 LEU 17 - HN ILE 68 16.15 +/- 2.65 0.054% * 0.1117% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 68 21.81 +/- 2.45 0.006% * 0.1723% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 68 21.85 +/- 2.17 0.006% * 0.1594% (0.49 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 12 chemical-shift based assignments, quality = 0.655, support = 0.851, residual support = 1.05: QG2 THR 39 - HN ILE 68 8.06 +/- 2.86 12.015% * 46.7660% (0.94 0.91 1.34) = 54.410% kept QB ALA 42 - HN ILE 68 6.30 +/- 2.64 43.052% * 4.0745% (0.28 0.27 0.11) = 16.986% kept HG LEU 74 - HN ILE 68 11.66 +/- 2.78 5.488% * 27.0748% (0.47 1.06 0.76) = 14.389% kept HG13 ILE 19 - HN ILE 68 9.80 +/- 3.03 6.060% * 15.4426% (0.17 1.63 2.18) = 9.062% kept QG2 THR 38 - HN ILE 68 8.32 +/- 2.74 19.633% * 2.2402% (0.22 0.19 0.02) = 4.259% kept HB2 LYS+ 20 - HN ILE 68 11.38 +/- 2.02 2.718% * 1.0599% (0.98 0.02 0.21) = 0.279% HD3 LYS+ 20 - HN ILE 68 11.34 +/- 2.22 2.844% * 0.8263% (0.76 0.02 0.21) = 0.228% HB3 LYS+ 20 - HN ILE 68 11.33 +/- 2.02 2.737% * 0.8263% (0.76 0.02 0.21) = 0.219% QB ALA 91 - HN ILE 68 12.69 +/- 2.33 2.633% * 0.3688% (0.34 0.02 0.02) = 0.094% QB ALA 37 - HN ILE 68 11.50 +/- 2.89 1.557% * 0.2407% (0.22 0.02 0.02) = 0.036% HG3 ARG+ 22 - HN ILE 68 14.85 +/- 2.96 1.068% * 0.2140% (0.20 0.02 0.02) = 0.022% HG2 LYS+ 78 - HN ILE 68 18.90 +/- 3.90 0.195% * 0.8658% (0.80 0.02 0.02) = 0.016% Distance limit 5.08 A violated in 7 structures by 0.78 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.18, residual support = 45.6: * O HB ILE 68 - HN ILE 68 2.84 +/- 0.52 95.567% * 95.0093% (1.00 10.0 6.18 45.58) = 99.978% kept HG LEU 74 - HN ILE 68 11.66 +/- 2.78 0.365% * 4.8066% (0.96 1.0 1.06 0.76) = 0.019% HB2 LEU 74 - HN ILE 68 12.27 +/- 2.68 2.663% * 0.0576% (0.61 1.0 0.02 0.76) = 0.002% HB3 LYS+ 66 - HN ILE 68 6.47 +/- 0.75 1.371% * 0.0615% (0.65 1.0 0.02 0.02) = 0.001% HG3 PRO 59 - HN ILE 68 13.86 +/- 3.23 0.031% * 0.0188% (0.20 1.0 0.02 0.02) = 0.000% QG2 THR 106 - HN ILE 68 19.07 +/- 2.24 0.002% * 0.0462% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 0.706: * T HN HIS+ 98 - HN ILE 68 11.03 +/- 2.93 100.000% *100.0000% (0.52 10.00 0.02 0.71) = 100.000% kept Distance limit 5.27 A violated in 18 structures by 5.87 A, eliminated. Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 3.92, residual support = 3.92: HD2 PRO 116 - HN ASP- 115 2.80 +/- 0.79 98.351% * 94.8255% (0.52 3.92 3.92) = 99.991% kept HA VAL 125 - HN ASP- 115 16.89 +/- 4.98 0.672% * 0.4118% (0.44 0.02 0.02) = 0.003% HA ASN 89 - HN ASP- 115 11.01 +/- 2.18 0.259% * 0.8613% (0.92 0.02 0.02) = 0.002% HD2 PRO 86 - HN ASP- 115 9.16 +/- 1.93 0.374% * 0.5572% (0.59 0.02 0.20) = 0.002% HA THR 96 - HN ASP- 115 19.65 +/- 4.12 0.121% * 0.6671% (0.71 0.02 0.02) = 0.001% HB2 SER 85 - HN ASP- 115 10.76 +/- 2.44 0.120% * 0.2045% (0.22 0.02 0.02) = 0.000% HB THR 96 - HN ASP- 115 20.63 +/- 4.19 0.076% * 0.2045% (0.22 0.02 0.02) = 0.000% HA LEU 74 - HN ASP- 115 15.22 +/- 1.96 0.018% * 0.1609% (0.17 0.02 0.02) = 0.000% HB2 SER 77 - HN ASP- 115 19.53 +/- 3.31 0.004% * 0.7356% (0.78 0.02 0.02) = 0.000% HB3 SER 77 - HN ASP- 115 19.19 +/- 2.92 0.004% * 0.3575% (0.38 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 115 22.73 +/- 4.57 0.001% * 0.7305% (0.78 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 115 23.72 +/- 5.88 0.001% * 0.2837% (0.30 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 2.24, residual support = 15.2: O HA ASP- 115 - HN ASP- 115 2.64 +/- 0.24 89.373% * 90.3970% (0.98 10.0 2.25 15.32) = 99.518% kept HA PRO 116 - HN ASP- 115 4.73 +/- 0.52 4.085% * 9.4666% (0.95 1.0 2.17 3.92) = 0.476% HA LYS+ 113 - HN ASP- 115 4.86 +/- 0.95 5.943% * 0.0724% (0.78 1.0 0.02 0.02) = 0.005% HA MET 118 - HN ASP- 115 8.55 +/- 1.54 0.567% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 115 11.01 +/- 2.18 0.033% * 0.0236% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN ASP- 115 23.81 +/- 3.90 0.000% * 0.0225% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.72, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 2.21, residual support = 15.3: O HB3 ASP- 115 - HN ASP- 115 3.02 +/- 0.56 97.670% * 99.6433% (0.59 10.0 2.21 15.32) = 99.998% kept HE3 LYS+ 120 - HN ASP- 115 14.70 +/- 4.41 2.267% * 0.0930% (0.55 1.0 0.02 0.02) = 0.002% HE3 LYS+ 20 - HN ASP- 115 14.39 +/- 3.47 0.046% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% HB3 PHE 21 - HN ASP- 115 17.47 +/- 4.96 0.013% * 0.0675% (0.40 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 24.23 +/- 7.13 0.004% * 0.1595% (0.95 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.147, support = 2.25, residual support = 15.3: O HA ASP- 115 - HN ASP- 115 2.64 +/- 0.24 89.322% * 87.1716% (0.15 10.0 2.25 15.32) = 99.363% kept HA PRO 116 - HN ASP- 115 4.73 +/- 0.52 4.098% * 11.9186% (0.18 1.0 2.17 3.92) = 0.623% kept HA LYS+ 113 - HN ASP- 115 4.86 +/- 0.95 5.936% * 0.1360% (0.23 1.0 0.02 0.02) = 0.010% HA ASN 89 - HN VAL 94 9.55 +/- 1.99 0.493% * 0.5991% (0.01 1.0 1.65 1.98) = 0.004% HA ASP- 115 - HN VAL 94 17.98 +/- 4.69 0.066% * 0.0178% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 115 11.01 +/- 2.18 0.033% * 0.0355% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN VAL 94 14.80 +/- 3.88 0.028% * 0.0278% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 115 14.89 +/- 2.71 0.007% * 0.0591% (0.10 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 17.48 +/- 4.11 0.014% * 0.0225% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 18.65 +/- 3.78 0.002% * 0.0121% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.159, support = 4.04, residual support = 26.9: * O HB3 GLU- 109 - HN GLU- 109 3.00 +/- 0.66 97.211% * 96.3892% (0.16 10.0 4.04 26.87) = 99.997% kept HG2 PRO 112 - HN GLU- 109 10.03 +/- 1.34 0.165% * 0.3467% (0.57 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN VAL 99 12.59 +/- 4.70 0.476% * 0.0754% (0.12 1.0 0.02 0.15) = 0.000% HB3 GLU- 56 - HN VAL 99 18.42 +/- 6.25 0.686% * 0.0430% (0.07 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 99 12.92 +/- 3.15 0.453% * 0.0462% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 109 13.23 +/- 4.48 0.173% * 0.1070% (0.18 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 99 11.17 +/- 2.30 0.208% * 0.0682% (0.11 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 109 14.00 +/- 2.78 0.040% * 0.3436% (0.57 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 109 26.10 +/- 8.56 0.056% * 0.1824% (0.30 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 109 20.29 +/- 7.93 0.049% * 0.1963% (0.32 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 99 11.51 +/- 2.72 0.136% * 0.0593% (0.10 1.0 0.02 0.21) = 0.000% HG3 PRO 116 - HN GLU- 109 14.30 +/- 2.54 0.033% * 0.1425% (0.23 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 109 19.28 +/- 4.85 0.017% * 0.2517% (0.41 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 99 16.07 +/- 5.10 0.046% * 0.0817% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN VAL 99 10.88 +/- 1.23 0.146% * 0.0143% (0.02 1.0 0.02 0.84) = 0.000% HB3 GLN 102 - HN GLU- 109 14.13 +/- 2.25 0.025% * 0.0607% (0.10 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 109 20.40 +/- 4.84 0.004% * 0.3200% (0.53 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 109 26.35 +/- 8.74 0.004% * 0.2649% (0.44 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 109 21.12 +/- 4.33 0.003% * 0.2896% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 99 18.72 +/- 4.38 0.014% * 0.0624% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 109 26.51 +/- 5.75 0.002% * 0.2381% (0.39 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 99 17.82 +/- 2.23 0.006% * 0.0809% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 99 19.15 +/- 5.51 0.011% * 0.0252% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 99 20.46 +/- 3.86 0.005% * 0.0561% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 99 18.85 +/- 5.12 0.011% * 0.0227% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 99 17.24 +/- 2.16 0.006% * 0.0336% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 122 - HN VAL 99 19.65 +/- 3.79 0.007% * 0.0252% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 109 28.15 +/- 8.87 0.002% * 0.0535% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 99 20.65 +/- 5.38 0.006% * 0.0126% (0.02 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 109 29.84 +/- 6.03 0.000% * 0.1070% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 26 chemical-shift based assignments, quality = 0.551, support = 4.14, residual support = 26.9: * O HA GLU- 109 - HN GLU- 109 2.67 +/- 0.26 94.733% * 99.1058% (0.55 10.0 4.14 26.87) = 99.997% kept HA LYS+ 110 - HN GLU- 109 5.12 +/- 0.64 3.338% * 0.0891% (0.50 1.0 0.02 11.93) = 0.003% HA MET 126 - HN VAL 99 16.67 +/- 8.66 1.187% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 109 16.32 +/- 5.59 0.102% * 0.0256% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 99 10.86 +/- 2.83 0.324% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN VAL 99 10.12 +/- 3.06 0.188% * 0.0118% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 19.10 +/- 5.23 0.013% * 0.0785% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 109 14.26 +/- 1.80 0.008% * 0.0964% (0.54 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 16.42 +/- 4.96 0.037% * 0.0185% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 99 12.31 +/- 2.14 0.018% * 0.0227% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 99 16.55 +/- 4.62 0.008% * 0.0210% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 109 16.55 +/- 2.54 0.003% * 0.0500% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 18.47 +/- 4.57 0.004% * 0.0233% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 16.54 +/- 3.33 0.004% * 0.0202% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 17.08 +/- 3.54 0.003% * 0.0217% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 99 14.07 +/- 2.64 0.013% * 0.0051% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 28.14 +/- 9.02 0.002% * 0.0385% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 99 18.06 +/- 4.60 0.005% * 0.0118% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 109 19.20 +/- 3.35 0.001% * 0.0313% (0.17 1.0 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 17.07 +/- 3.38 0.003% * 0.0108% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 20.54 +/- 5.57 0.003% * 0.0091% (0.05 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 27.93 +/- 5.64 0.000% * 0.0921% (0.51 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 27.63 +/- 5.97 0.000% * 0.0460% (0.26 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 27.59 +/- 3.88 0.000% * 0.0858% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 109 24.95 +/- 4.03 0.000% * 0.0216% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 109 30.05 +/- 4.27 0.000% * 0.0500% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 28 chemical-shift based assignments, quality = 0.529, support = 3.9, residual support = 25.7: * HG3 GLU- 109 - HN GLU- 109 3.99 +/- 0.72 72.875% * 76.3664% (0.53 4.03 26.87) = 95.716% kept HG3 GLU- 107 - HN GLU- 109 6.35 +/- 1.34 12.892% * 19.0755% (0.57 0.94 0.20) = 4.230% kept HA1 GLY 58 - HN VAL 99 15.41 +/- 5.85 3.469% * 0.5987% (0.05 0.34 0.02) = 0.036% HG3 MET 126 - HN VAL 99 15.74 +/- 9.26 4.811% * 0.0839% (0.12 0.02 0.02) = 0.007% HG3 MET 118 - HN GLU- 109 12.25 +/- 5.35 0.600% * 0.4025% (0.56 0.02 0.02) = 0.004% HG3 GLU- 18 - HN VAL 99 11.01 +/- 3.92 1.390% * 0.0965% (0.13 0.02 0.02) = 0.002% HG3 GLU- 75 - HN VAL 99 12.48 +/- 4.69 1.564% * 0.0702% (0.10 0.02 0.15) = 0.002% HB2 LYS+ 113 - HN GLU- 109 11.93 +/- 1.77 0.261% * 0.1541% (0.21 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 109 16.98 +/- 4.53 0.105% * 0.3562% (0.50 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLU- 109 15.94 +/- 3.24 0.070% * 0.4097% (0.57 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 17.01 +/- 5.21 0.220% * 0.0914% (0.13 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 109 26.36 +/- 8.78 0.115% * 0.1688% (0.23 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 16.09 +/- 9.14 0.850% * 0.0215% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 109 25.17 +/- 7.84 0.079% * 0.1494% (0.21 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 99 18.05 +/- 5.91 0.243% * 0.0398% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN VAL 99 13.94 +/- 4.70 0.158% * 0.0363% (0.05 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 109 20.23 +/- 4.35 0.018% * 0.2981% (0.41 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 109 28.19 +/- 9.42 0.023% * 0.2160% (0.30 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 99 19.58 +/- 5.33 0.039% * 0.0893% (0.12 0.02 0.02) = 0.000% HB2 GLU- 50 - HN VAL 99 16.51 +/- 4.05 0.030% * 0.0948% (0.13 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 109 19.17 +/- 4.85 0.033% * 0.0556% (0.08 0.02 0.02) = 0.000% HG3 GLU- 107 - HN VAL 99 19.15 +/- 4.20 0.019% * 0.0959% (0.13 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 109 26.57 +/- 6.57 0.003% * 0.4025% (0.56 0.02 0.02) = 0.000% HB VAL 80 - HN VAL 99 16.34 +/- 4.65 0.094% * 0.0131% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 109 28.90 +/- 7.88 0.003% * 0.3790% (0.53 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 99 20.65 +/- 4.88 0.011% * 0.0893% (0.12 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 99 20.14 +/- 3.91 0.010% * 0.0948% (0.13 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 99 21.17 +/- 6.05 0.015% * 0.0509% (0.07 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 486 (8.09, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 487 (1.67, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (2.98, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 490 (7.88, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.92) kept Peak 491 (1.61, 7.88, 121.81 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 0.567, residual support = 8.35: HB3 LEU 17 - HN LEU 90 3.84 +/- 1.37 85.053% * 81.5378% (0.94 0.57 8.39) = 99.560% kept HG3 LYS+ 110 - HN LEU 90 11.49 +/- 3.23 3.773% * 3.0186% (1.00 0.02 0.02) = 0.164% HB ILE 100 - HN LEU 90 11.18 +/- 3.08 4.663% * 1.5917% (0.53 0.02 0.02) = 0.107% HG2 LYS+ 110 - HN LEU 90 11.62 +/- 2.77 1.308% * 3.0254% (1.00 0.02 0.02) = 0.057% HB3 LYS+ 32 - HN LEU 90 12.87 +/- 2.56 2.646% * 1.1354% (0.37 0.02 0.02) = 0.043% HG12 ILE 101 - HN LEU 90 11.15 +/- 2.79 1.629% * 1.5917% (0.53 0.02 0.02) = 0.037% HD3 LYS+ 32 - HN LEU 90 13.52 +/- 2.78 0.751% * 2.6243% (0.87 0.02 0.02) = 0.028% HG LEU 23 - HN LEU 90 17.56 +/- 3.23 0.106% * 1.3564% (0.45 0.02 0.02) = 0.002% HB2 LEU 67 - HN LEU 90 18.49 +/- 3.49 0.043% * 1.5917% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 90 16.39 +/- 2.84 0.027% * 2.5270% (0.83 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 4 structures by 0.46 A, kept. Peak 492 (4.29, 7.88, 121.81 ppm): 14 chemical-shift based assignments, quality = 0.947, support = 4.15, residual support = 27.7: * O HA LEU 90 - HN LEU 90 2.80 +/- 0.08 54.377% * 53.3517% (1.00 10.0 3.34 15.49) = 60.481% kept O HA ASN 89 - HN LEU 90 2.99 +/- 0.49 40.925% * 46.3162% (0.87 10.0 5.39 46.50) = 39.516% kept HA SER 85 - HN LEU 90 6.40 +/- 1.75 2.499% * 0.0281% (0.53 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN LEU 90 6.90 +/- 1.78 1.098% * 0.0387% (0.73 1.0 0.02 0.34) = 0.001% HA ALA 91 - HN LEU 90 5.89 +/- 0.37 0.676% * 0.0302% (0.57 1.0 0.02 15.86) = 0.000% HA THR 106 - HN LEU 90 10.83 +/- 2.49 0.212% * 0.0515% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 90 9.47 +/- 1.60 0.076% * 0.0398% (0.74 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LEU 90 9.36 +/- 1.80 0.060% * 0.0219% (0.41 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 90 12.47 +/- 2.83 0.038% * 0.0106% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 11.31 +/- 2.43 0.034% * 0.0093% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 14.65 +/- 2.44 0.005% * 0.0219% (0.41 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 21.55 +/- 4.13 0.000% * 0.0281% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 21.94 +/- 3.43 0.000% * 0.0239% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 25.55 +/- 4.11 0.000% * 0.0281% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.369, support = 5.39, residual support = 46.5: O HA ASN 89 - HN LEU 90 2.99 +/- 0.49 99.596% * 98.9778% (0.37 10.0 5.39 46.50) = 99.999% kept HA TYR 83 - HN LEU 90 10.44 +/- 2.41 0.123% * 0.2535% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 90 10.41 +/- 2.30 0.218% * 0.0469% (0.17 1.0 0.02 0.37) = 0.000% HA ASN 119 - HN LEU 90 14.57 +/- 3.04 0.027% * 0.2474% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 90 13.75 +/- 3.24 0.031% * 0.1201% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 90 20.15 +/- 4.30 0.005% * 0.1304% (0.49 1.0 0.02 0.02) = 0.000% HA THR 61 - HN LEU 90 22.96 +/- 3.31 0.001% * 0.2238% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 2.87, residual support = 40.3: * HN ASN 89 - HN LEU 90 3.16 +/- 0.70 83.293% * 43.9250% (0.76 2.73 46.50) = 79.888% kept HN ALA 91 - HN LEU 90 4.39 +/- 0.11 16.581% * 55.5495% (0.76 3.45 15.86) = 20.111% kept HN ASP- 28 - HN LEU 90 16.63 +/- 4.27 0.056% * 0.4204% (1.00 0.02 0.02) = 0.001% HN VAL 99 - HN LEU 90 13.46 +/- 2.73 0.071% * 0.1051% (0.25 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 2.49, residual support = 15.5: * QD1 LEU 90 - HN LEU 90 3.45 +/- 0.84 91.899% * 94.3267% (0.92 2.49 15.49) = 99.953% kept QG2 ILE 100 - HN LEU 90 9.82 +/- 2.32 1.497% * 0.7750% (0.94 0.02 0.02) = 0.013% HB ILE 101 - HN LEU 90 10.30 +/- 2.92 2.147% * 0.4639% (0.57 0.02 0.02) = 0.011% HG LEU 74 - HN LEU 90 8.74 +/- 2.23 2.414% * 0.3888% (0.47 0.02 0.02) = 0.011% QG2 VAL 125 - HN LEU 90 13.23 +/- 4.68 0.516% * 0.6261% (0.76 0.02 0.02) = 0.004% QG1 VAL 122 - HN LEU 90 11.25 +/- 3.01 0.487% * 0.4639% (0.57 0.02 0.02) = 0.003% QG2 VAL 122 - HN LEU 90 12.09 +/- 2.65 0.222% * 0.8031% (0.98 0.02 0.02) = 0.002% QG1 VAL 80 - HN LEU 90 11.12 +/- 2.68 0.410% * 0.3368% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 117 - HN LEU 90 13.31 +/- 2.90 0.212% * 0.2278% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN LEU 90 13.44 +/- 2.62 0.120% * 0.3368% (0.41 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 90 16.69 +/- 3.36 0.046% * 0.6561% (0.80 0.02 0.02) = 0.000% QG2 VAL 47 - HN LEU 90 15.95 +/- 3.32 0.030% * 0.5949% (0.73 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 3.08, residual support = 46.5: * HB3 ASN 89 - HN LEU 90 4.02 +/- 0.82 99.434% * 96.3028% (0.83 3.08 46.50) = 99.997% kept HE3 LYS+ 32 - HN LEU 90 13.98 +/- 2.82 0.172% * 0.6719% (0.90 0.02 0.02) = 0.001% HB2 ASN 119 - HN LEU 90 15.18 +/- 3.33 0.144% * 0.4847% (0.65 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN LEU 90 16.93 +/- 3.28 0.108% * 0.5441% (0.73 0.02 0.02) = 0.001% HB3 ASN 119 - HN LEU 90 15.56 +/- 3.43 0.112% * 0.1312% (0.17 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 90 21.82 +/- 3.99 0.015% * 0.6576% (0.88 0.02 0.02) = 0.000% HA2 GLY 58 - HN LEU 90 22.34 +/- 4.02 0.011% * 0.7231% (0.96 0.02 0.02) = 0.000% HB3 ASN 57 - HN LEU 90 24.33 +/- 4.36 0.005% * 0.4847% (0.65 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 6 chemical-shift based assignments, quality = 0.234, support = 5.39, residual support = 46.5: O HA ASN 89 - HN LEU 90 2.99 +/- 0.49 98.373% * 99.0091% (0.23 10.0 5.39 46.50) = 99.997% kept HA LYS+ 113 - HN LEU 90 10.60 +/- 3.25 0.833% * 0.1898% (0.45 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN LEU 90 10.94 +/- 2.62 0.512% * 0.1055% (0.25 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN LEU 90 14.06 +/- 2.93 0.118% * 0.3907% (0.92 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 90 12.40 +/- 2.88 0.130% * 0.0653% (0.15 1.0 0.02 0.02) = 0.000% HA MET 97 - HN LEU 90 14.72 +/- 2.97 0.034% * 0.2396% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 500 (2.11, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.34, support = 4.74, residual support = 32.5: * HB2 ASP- 28 - HN ILE 29 3.71 +/- 0.43 83.824% * 86.9284% (0.34 4.76 32.58) = 99.747% kept HA1 GLY 58 - HN ILE 29 12.04 +/- 2.63 1.773% * 7.0827% (0.20 0.65 0.02) = 0.172% HB VAL 47 - HN ILE 29 7.89 +/- 3.04 9.973% * 0.3656% (0.34 0.02 0.13) = 0.050% HB3 LEU 43 - HN ILE 29 9.87 +/- 2.35 0.851% * 1.0343% (0.96 0.02 0.02) = 0.012% HB VAL 125 - HN ILE 29 20.66 +/- 6.88 1.457% * 0.3308% (0.31 0.02 0.02) = 0.007% HB VAL 65 - HN ILE 29 13.30 +/- 3.38 0.524% * 0.6500% (0.61 0.02 0.02) = 0.005% HB2 LEU 43 - HN ILE 29 9.85 +/- 2.52 0.663% * 0.2980% (0.28 0.02 0.02) = 0.003% HG3 GLU- 56 - HN ILE 29 13.81 +/- 3.22 0.138% * 1.0505% (0.98 0.02 0.02) = 0.002% HG3 GLN 102 - HN ILE 29 12.17 +/- 3.19 0.620% * 0.2121% (0.20 0.02 0.02) = 0.002% HB3 GLU- 75 - HN ILE 29 15.77 +/- 3.44 0.059% * 1.0148% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ILE 29 16.90 +/- 4.03 0.065% * 0.1877% (0.17 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 29 18.56 +/- 3.69 0.017% * 0.6067% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 29 17.81 +/- 4.26 0.037% * 0.2386% (0.22 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.993, support = 5.84, residual support = 78.1: * HG13 ILE 29 - HN ILE 29 3.49 +/- 0.98 86.005% * 84.0082% (1.00 5.93 79.56) = 97.925% kept HB3 LEU 23 - HN ILE 29 7.64 +/- 2.12 10.369% * 14.6992% (0.73 1.43 7.55) = 2.066% kept QG2 THR 24 - HN ILE 29 9.56 +/- 1.86 1.193% * 0.2778% (0.98 0.02 0.02) = 0.004% HD3 LYS+ 60 - HN ILE 29 12.84 +/- 4.08 0.712% * 0.1833% (0.65 0.02 0.10) = 0.002% HG3 LYS+ 60 - HN ILE 29 12.91 +/- 3.96 0.761% * 0.1379% (0.49 0.02 0.10) = 0.001% HB ILE 19 - HN ILE 29 8.91 +/- 1.48 0.664% * 0.1491% (0.53 0.02 0.02) = 0.001% HB3 LEU 90 - HN ILE 29 15.66 +/- 3.21 0.074% * 0.2778% (0.98 0.02 0.02) = 0.000% QG2 VAL 80 - HN ILE 29 16.69 +/- 3.94 0.145% * 0.1064% (0.37 0.02 0.02) = 0.000% HG LEU 17 - HN ILE 29 14.32 +/- 2.45 0.078% * 0.1604% (0.57 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 6.55, residual support = 79.6: QG2 ILE 29 - HN ILE 29 3.41 +/- 0.55 49.899% * 49.4392% (1.00 6.47 79.56) = 51.013% kept * HG12 ILE 29 - HN ILE 29 3.59 +/- 0.87 47.660% * 49.7016% (0.98 6.64 79.56) = 48.983% kept HG LEU 74 - HN ILE 29 11.45 +/- 2.96 0.688% * 0.1055% (0.69 0.02 0.02) = 0.002% HG12 ILE 68 - HN ILE 29 10.03 +/- 3.94 0.330% * 0.1527% (1.00 0.02 0.02) = 0.001% QG2 VAL 99 - HN ILE 29 8.69 +/- 2.41 0.728% * 0.0381% (0.25 0.02 0.02) = 0.001% QG2 VAL 73 - HN ILE 29 11.59 +/- 3.17 0.486% * 0.0340% (0.22 0.02 0.02) = 0.000% QG2 VAL 62 - HN ILE 29 11.17 +/- 2.75 0.098% * 0.1514% (0.99 0.02 0.02) = 0.000% QD1 LEU 17 - HN ILE 29 12.26 +/- 2.44 0.091% * 0.1109% (0.73 0.02 0.02) = 0.000% QG1 VAL 105 - HN ILE 29 15.34 +/- 3.60 0.013% * 0.1167% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ILE 29 15.78 +/- 3.49 0.008% * 0.1497% (0.98 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.697, support = 3.12, residual support = 39.9: * T HN PHE 21 - HN ILE 29 4.95 +/- 1.49 47.784% * 85.2468% (0.73 10.00 2.85 44.88) = 85.771% kept HN ARG+ 22 - HN ILE 29 5.06 +/- 1.63 46.144% * 14.6379% (0.53 1.00 4.74 9.91) = 14.223% kept HN GLN 102 - HN ILE 29 11.79 +/- 2.60 4.267% * 0.0441% (0.37 1.00 0.02 0.02) = 0.004% HN THR 96 - HN ILE 29 13.59 +/- 3.73 1.805% * 0.0712% (0.61 1.00 0.02 0.02) = 0.003% Distance limit 5.22 A violated in 0 structures by 0.05 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 2.51, residual support = 44.4: * HB2 PHE 21 - HN ILE 29 4.79 +/- 1.42 93.290% * 84.7261% (0.87 2.53 44.88) = 99.011% kept HA1 GLY 58 - HN ILE 29 12.04 +/- 2.63 5.652% * 13.9003% (0.55 0.65 0.02) = 0.984% kept HE3 LYS+ 113 - HN ILE 29 15.04 +/- 5.63 0.544% * 0.4365% (0.57 0.02 0.02) = 0.003% HE3 LYS+ 55 - HN ILE 29 14.33 +/- 3.46 0.338% * 0.2144% (0.28 0.02 0.02) = 0.001% HB3 ASN 76 - HN ILE 29 18.35 +/- 4.07 0.140% * 0.3170% (0.41 0.02 0.02) = 0.001% HE2 LYS+ 117 - HN ILE 29 23.79 +/- 3.53 0.035% * 0.4057% (0.53 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 2 structures by 0.28 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.592, support = 1.08, residual support = 2.48: QB ALA 91 - HN VAL 94 5.73 +/- 0.95 44.466% * 28.3930% (0.66 1.06 1.99) = 66.137% kept HG13 ILE 19 - HN VAL 94 7.24 +/- 3.00 33.498% * 9.5879% (0.46 0.52 1.27) = 16.825% kept HG LEU 74 - HN VAL 94 8.39 +/- 2.28 8.945% * 32.8403% (0.44 1.85 6.08) = 15.389% kept HB3 LYS+ 20 - HN VAL 94 10.81 +/- 1.87 0.946% * 20.9194% (0.87 0.60 0.78) = 1.036% kept HB2 LYS+ 20 - HN VAL 94 10.88 +/- 2.30 1.067% * 6.0819% (0.75 0.20 0.78) = 0.340% HG2 LYS+ 78 - HN VAL 94 14.57 +/- 4.41 5.545% * 0.6995% (0.87 0.02 0.02) = 0.203% HD3 LYS+ 20 - HN VAL 94 11.54 +/- 2.81 2.868% * 0.2391% (0.30 0.02 0.78) = 0.036% HG3 LYS+ 20 - HN VAL 94 11.30 +/- 2.15 2.359% * 0.1949% (0.24 0.02 0.78) = 0.024% QG2 THR 39 - HN VAL 94 14.57 +/- 2.63 0.226% * 0.6471% (0.80 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN VAL 94 16.73 +/- 2.78 0.079% * 0.3969% (0.49 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 4 structures by 0.38 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 15 chemical-shift based assignments, quality = 0.564, support = 7.01, residual support = 55.2: HA VAL 73 - HN VAL 94 4.45 +/- 2.97 80.238% * 62.1473% (0.56 7.23 57.18) = 96.497% kept HA ASN 89 - HN VAL 94 9.55 +/- 1.99 4.804% * 20.0899% (0.79 1.65 1.98) = 1.867% kept HA ALA 91 - HN VAL 94 7.62 +/- 1.00 6.194% * 9.9161% (0.86 0.75 1.99) = 1.189% kept HA LEU 90 - HN VAL 94 9.10 +/- 1.66 3.960% * 5.6349% (0.37 1.00 0.02) = 0.432% HA2 GLY 114 - HN VAL 94 15.82 +/- 4.49 4.001% * 0.1442% (0.47 0.02 0.02) = 0.011% HA GLU- 75 - HN VAL 94 10.06 +/- 3.06 0.387% * 0.2377% (0.77 0.02 0.13) = 0.002% HA SER 85 - HN VAL 94 11.82 +/- 2.92 0.187% * 0.2686% (0.87 0.02 0.02) = 0.001% HA ARG+ 84 - HN VAL 94 12.57 +/- 3.17 0.154% * 0.2740% (0.89 0.02 0.02) = 0.001% HA THR 106 - HN VAL 94 16.15 +/- 3.30 0.032% * 0.1551% (0.50 0.02 0.02) = 0.000% HD3 PRO 59 - HN VAL 94 21.18 +/- 3.86 0.008% * 0.2686% (0.87 0.02 0.02) = 0.000% HA VAL 65 - HN VAL 94 19.12 +/- 2.69 0.007% * 0.2734% (0.89 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 94 19.83 +/- 3.52 0.016% * 0.0762% (0.25 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 21.74 +/- 4.27 0.009% * 0.0683% (0.22 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 25.57 +/- 3.96 0.003% * 0.1773% (0.58 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 94 25.73 +/- 2.92 0.001% * 0.2686% (0.87 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 94 - HN VAL 94 Distance limit 3.48 A violated in 4 structures by 0.44 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 9 chemical-shift based assignments, quality = 0.471, support = 3.21, residual support = 14.7: * QG1 VAL 94 - HN VAL 94 2.50 +/- 0.49 77.648% * 35.8397% (0.33 3.72 18.89) = 72.980% kept QB ALA 93 - HN VAL 94 3.38 +/- 0.48 21.596% * 47.5716% (0.87 1.85 3.47) = 26.942% kept HG LEU 74 - HN VAL 94 8.39 +/- 2.28 0.188% * 14.5794% (0.27 1.85 6.08) = 0.072% QD2 LEU 90 - HN VAL 94 9.15 +/- 1.99 0.183% * 0.3732% (0.63 0.02 0.02) = 0.002% QD1 ILE 100 - HN VAL 94 10.19 +/- 2.67 0.131% * 0.4293% (0.72 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 94 10.59 +/- 2.47 0.113% * 0.4862% (0.82 0.02 0.02) = 0.001% QD2 LEU 17 - HN VAL 94 8.55 +/- 1.90 0.128% * 0.3117% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN VAL 94 15.12 +/- 4.09 0.007% * 0.2502% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 94 15.18 +/- 4.16 0.006% * 0.1586% (0.27 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): 14 chemical-shift based assignments, quality = 0.329, support = 2.39, residual support = 37.0: HB VAL 73 - HN VAL 94 5.61 +/- 3.26 52.665% * 21.0355% (0.19 2.82 57.18) = 45.007% kept HD3 LYS+ 72 - HN VAL 94 6.57 +/- 2.22 25.590% * 39.1828% (0.42 2.40 26.43) = 40.735% kept HG2 PRO 31 - HN VAL 94 11.32 +/- 4.25 8.960% * 22.0256% (0.66 0.86 0.02) = 8.018% kept HB3 GLU- 18 - HN VAL 94 7.35 +/- 2.53 12.250% * 12.5157% (0.27 1.21 8.06) = 6.229% kept HB3 PRO 116 - HN VAL 94 16.50 +/- 4.19 0.292% * 0.4874% (0.63 0.02 0.02) = 0.006% HB3 LYS+ 113 - HN VAL 94 15.09 +/- 3.81 0.138% * 0.6653% (0.86 0.02 0.02) = 0.004% HB2 LYS+ 117 - HN VAL 94 19.52 +/- 4.01 0.030% * 0.6653% (0.86 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN VAL 94 19.80 +/- 4.43 0.027% * 0.6712% (0.87 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN VAL 94 16.95 +/- 2.82 0.021% * 0.6579% (0.85 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN VAL 94 20.85 +/- 3.94 0.006% * 0.6697% (0.87 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 94 19.80 +/- 4.19 0.008% * 0.4071% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 94 20.93 +/- 4.23 0.010% * 0.2072% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN VAL 94 23.76 +/- 3.17 0.002% * 0.6020% (0.78 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 94 25.97 +/- 3.15 0.001% * 0.2072% (0.27 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 94 - HN VAL 94 Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.705, support = 1.02, residual support = 2.28: QB ALA 91 - HN VAL 94 5.73 +/- 0.95 32.281% * 28.8286% (0.79 1.06 1.99) = 65.883% kept HG13 ILE 19 - HN VAL 94 7.24 +/- 3.00 29.414% * 9.9981% (0.56 0.52 1.27) = 20.820% kept HG LEU 74 - HN VAL 94 8.39 +/- 2.28 5.048% * 32.0007% (0.50 1.85 6.08) = 11.436% kept HB3 LYS+ 20 - HN VAL 94 10.81 +/- 1.87 0.719% * 20.2269% (0.99 0.60 0.78) = 1.029% kept HB2 LYS+ 20 - HN VAL 94 10.88 +/- 2.30 0.824% * 5.6751% (0.83 0.20 0.78) = 0.331% HG2 LYS+ 78 - HN VAL 94 14.57 +/- 4.41 5.111% * 0.6733% (0.98 0.02 0.02) = 0.244% QB ALA 91 - HN VAL 105 8.34 +/- 2.54 12.795% * 0.1358% (0.20 0.02 0.02) = 0.123% HD3 LYS+ 20 - HN VAL 94 11.54 +/- 2.81 2.408% * 0.2097% (0.31 0.02 0.78) = 0.036% HG3 ARG+ 22 - HN VAL 105 14.90 +/- 5.68 4.809% * 0.1029% (0.15 0.02 0.02) = 0.035% HG3 LYS+ 20 - HN VAL 94 11.30 +/- 2.15 1.919% * 0.2097% (0.31 0.02 0.78) = 0.028% HB3 LYS+ 20 - HN VAL 105 12.02 +/- 3.18 0.692% * 0.1692% (0.25 0.02 0.02) = 0.008% HD3 LYS+ 20 - HN VAL 105 12.42 +/- 3.47 1.459% * 0.0523% (0.08 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN VAL 105 12.07 +/- 3.38 0.480% * 0.1417% (0.21 0.02 0.02) = 0.005% HG13 ILE 19 - HN VAL 105 12.37 +/- 2.88 0.678% * 0.0960% (0.14 0.02 0.02) = 0.005% QG2 THR 39 - HN VAL 94 14.57 +/- 2.63 0.095% * 0.6092% (0.89 0.02 0.02) = 0.004% HG LEU 74 - HN VAL 105 11.55 +/- 2.48 0.541% * 0.0861% (0.13 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN VAL 105 12.28 +/- 3.15 0.571% * 0.0523% (0.08 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN VAL 94 16.73 +/- 2.78 0.063% * 0.4120% (0.60 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN VAL 105 17.70 +/- 3.92 0.080% * 0.1681% (0.24 0.02 0.02) = 0.001% QG2 THR 39 - HN VAL 105 19.53 +/- 2.24 0.013% * 0.1521% (0.22 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 1 structures by 0.17 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.294, support = 3.51, residual support = 11.5: O HB2 PRO 104 - HN VAL 105 3.51 +/- 0.94 77.392% * 55.2844% (0.21 10.0 3.42 9.26) = 86.841% kept HB3 LYS+ 72 - HN VAL 94 5.89 +/- 1.90 14.805% * 43.7468% (0.83 1.0 4.10 26.43) = 13.145% kept HB2 PRO 104 - HN VAL 94 11.70 +/- 3.72 2.271% * 0.2214% (0.86 1.0 0.02 0.02) = 0.010% HG3 PRO 112 - HN VAL 105 9.50 +/- 3.62 3.354% * 0.0197% (0.08 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN VAL 105 11.30 +/- 3.73 1.244% * 0.0286% (0.11 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN VAL 94 16.81 +/- 4.74 0.413% * 0.0788% (0.31 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN VAL 94 20.95 +/- 4.81 0.149% * 0.1145% (0.44 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 94 14.16 +/- 3.03 0.116% * 0.1243% (0.48 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 105 12.41 +/- 2.31 0.143% * 0.0310% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 15.52 +/- 3.31 0.059% * 0.0532% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 94 17.16 +/- 3.03 0.019% * 0.1145% (0.44 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 94 21.08 +/- 4.49 0.005% * 0.0788% (0.31 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 21.05 +/- 4.73 0.006% * 0.0447% (0.17 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 105 22.17 +/- 6.09 0.010% * 0.0197% (0.08 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 105 22.35 +/- 6.23 0.010% * 0.0112% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 21.57 +/- 3.26 0.003% * 0.0286% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.839, support = 3.67, residual support = 18.5: * QG1 VAL 94 - HN VAL 94 2.50 +/- 0.49 72.641% * 74.0873% (0.86 3.72 18.89) = 97.437% kept QB ALA 93 - HN VAL 94 3.38 +/- 0.48 21.073% * 6.5650% (0.15 1.85 3.47) = 2.505% kept HG LEU 74 - HN VAL 94 8.39 +/- 2.28 0.184% * 15.9679% (0.37 1.85 6.08) = 0.053% QB ALA 93 - HN VAL 105 10.65 +/- 3.17 4.406% * 0.0177% (0.04 0.02 0.02) = 0.001% QD2 LEU 90 - HN VAL 94 9.15 +/- 1.99 0.180% * 0.2419% (0.52 0.02 0.02) = 0.001% QD2 LEU 17 - HN VAL 94 8.55 +/- 1.90 0.123% * 0.2974% (0.64 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 105 8.71 +/- 2.83 0.548% * 0.0391% (0.08 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 105 8.19 +/- 2.07 0.233% * 0.0604% (0.13 0.02 0.12) = 0.000% QD2 LEU 67 - HN VAL 94 10.59 +/- 2.47 0.109% * 0.1278% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 105 11.20 +/- 3.22 0.110% * 0.1059% (0.23 0.02 0.02) = 0.000% QG1 VAL 94 - HN VAL 105 10.65 +/- 3.12 0.098% * 0.0996% (0.21 0.02 0.02) = 0.000% QD2 LEU 17 - HN VAL 105 8.27 +/- 1.77 0.124% * 0.0742% (0.16 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 94 14.02 +/- 2.42 0.014% * 0.4556% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 105 11.42 +/- 3.10 0.047% * 0.0877% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 94 15.12 +/- 4.09 0.007% * 0.3513% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 105 11.55 +/- 2.48 0.057% * 0.0430% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 94 15.18 +/- 4.16 0.006% * 0.4244% (0.91 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 94 13.49 +/- 2.83 0.011% * 0.1568% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 105 13.18 +/- 3.26 0.012% * 0.0742% (0.16 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 105 15.21 +/- 3.34 0.006% * 0.1137% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 105 13.24 +/- 3.05 0.009% * 0.0559% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 94 20.51 +/- 3.91 0.001% * 0.2974% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 94 20.41 +/- 3.71 0.001% * 0.2238% (0.48 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 105 16.31 +/- 3.11 0.003% * 0.0319% (0.07 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 3.3, residual support = 24.6: * O HA VAL 94 - HN VAL 94 2.91 +/- 0.04 64.014% * 67.5738% (0.99 10.0 2.62 18.89) = 84.720% kept HA VAL 73 - HN VAL 94 4.45 +/- 2.97 32.847% * 23.4237% (0.95 1.0 7.23 57.18) = 15.069% kept HA ASN 89 - HN VAL 105 6.73 +/- 1.31 2.051% * 4.2004% (0.20 1.0 6.12 5.95) = 0.169% HA ASN 89 - HN VAL 94 9.55 +/- 1.99 0.467% * 4.5412% (0.80 1.0 1.65 1.98) = 0.041% HA PRO 112 - HN VAL 105 10.41 +/- 3.37 0.288% * 0.0063% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 19.32 +/- 6.32 0.141% * 0.0096% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 105 12.77 +/- 3.20 0.035% * 0.0162% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 11.93 +/- 3.09 0.061% * 0.0058% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 19.05 +/- 6.07 0.064% * 0.0042% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 105 13.79 +/- 2.98 0.010% * 0.0169% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 17.32 +/- 3.88 0.006% * 0.0254% (0.37 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 14.52 +/- 2.40 0.007% * 0.0118% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 19.78 +/- 3.85 0.002% * 0.0230% (0.34 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 21.91 +/- 4.05 0.001% * 0.0670% (0.98 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 20.40 +/- 2.62 0.001% * 0.0383% (0.56 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 16.17 +/- 3.47 0.005% * 0.0030% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 19.92 +/- 2.61 0.001% * 0.0168% (0.25 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 24.37 +/- 4.49 0.000% * 0.0167% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 12 chemical-shift based assignments, quality = 0.215, support = 6.48, residual support = 48.0: HA VAL 73 - HN VAL 94 4.45 +/- 2.97 69.628% * 32.6773% (0.18 7.23 57.18) = 79.324% kept HA ASN 89 - HN VAL 105 6.73 +/- 1.31 13.136% * 20.5416% (0.13 6.12 5.95) = 9.407% kept HA LYS+ 72 - HN VAL 94 5.95 +/- 1.90 9.253% * 23.2207% (0.60 1.50 26.43) = 7.491% kept HA ASN 89 - HN VAL 94 9.55 +/- 1.99 4.842% * 22.2085% (0.52 1.65 1.98) = 3.749% kept HA LEU 17 - HN VAL 94 8.75 +/- 1.82 1.284% * 0.4429% (0.86 0.02 0.02) = 0.020% HA LEU 17 - HN VAL 105 9.60 +/- 2.52 1.099% * 0.1106% (0.21 0.02 0.02) = 0.004% HA THR 79 - HN VAL 94 15.15 +/- 3.26 0.256% * 0.4579% (0.89 0.02 0.02) = 0.004% HA LYS+ 78 - HN VAL 94 15.13 +/- 3.66 0.209% * 0.1011% (0.20 0.02 0.02) = 0.001% HA LYS+ 72 - HN VAL 105 15.38 +/- 3.65 0.079% * 0.0773% (0.15 0.02 0.02) = 0.000% HA THR 79 - HN VAL 105 16.96 +/- 4.05 0.039% * 0.1143% (0.22 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 105 12.77 +/- 3.20 0.159% * 0.0226% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HN VAL 105 18.74 +/- 3.86 0.017% * 0.0252% (0.05 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.628, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HN VAL 94 12.56 +/- 1.50 62.921% * 38.9000% (0.68 0.02 0.02) = 82.284% kept HB2 HIS+ 98 - HN VAL 105 15.85 +/- 3.33 24.169% * 9.7115% (0.17 0.02 0.02) = 7.891% kept HA1 GLY 58 - HN VAL 94 21.64 +/- 3.60 5.177% * 41.1223% (0.72 0.02 0.02) = 7.156% kept HA1 GLY 58 - HN VAL 105 21.91 +/- 5.49 7.733% * 10.2663% (0.18 0.02 0.02) = 2.669% kept Distance limit 5.50 A violated in 20 structures by 5.89 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.987, support = 2.61, residual support = 18.9: * O HB VAL 94 - HN VAL 94 2.94 +/- 0.56 91.580% * 96.0323% (0.99 10.0 2.62 18.89) = 99.890% kept HB3 GLU- 18 - HN VAL 94 7.35 +/- 2.53 2.450% * 3.0523% (0.52 1.0 1.21 8.06) = 0.085% HG2 PRO 31 - HN VAL 94 11.32 +/- 4.25 3.439% * 0.6362% (0.15 1.0 0.86 0.02) = 0.025% HB3 PRO 116 - HN VAL 105 10.47 +/- 3.49 2.000% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN VAL 105 10.01 +/- 2.14 0.204% * 0.0126% (0.13 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 105 12.15 +/- 2.55 0.085% * 0.0235% (0.24 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 94 14.19 +/- 2.91 0.020% * 0.0941% (0.97 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 94 16.50 +/- 4.19 0.097% * 0.0168% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 13.67 +/- 3.53 0.067% * 0.0240% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 94 22.04 +/- 4.02 0.006% * 0.0296% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 105 23.03 +/- 6.37 0.019% * 0.0074% (0.08 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 15.10 +/- 3.91 0.034% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 94 25.97 +/- 3.15 0.000% * 0.0505% (0.52 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 105 25.23 +/- 5.53 0.001% * 0.0126% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (1.98, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.769, support = 0.02, residual support = 0.02: HG3 PRO 104 - HN LYS+ 32 12.94 +/- 2.26 45.075% * 27.4331% (0.92 0.02 0.02) = 73.882% kept HG2 PRO 86 - HN LYS+ 32 15.39 +/- 2.49 20.829% * 6.6163% (0.22 0.02 0.02) = 8.234% kept HG3 PRO 116 - HN LYS+ 32 17.73 +/- 2.51 10.170% * 9.1724% (0.31 0.02 0.02) = 5.574% kept HB VAL 105 - HN LYS+ 32 16.41 +/- 3.65 15.292% * 4.5853% (0.15 0.02 0.02) = 4.189% kept HB3 GLU- 109 - HN LYS+ 32 20.47 +/- 3.27 3.981% * 13.3235% (0.45 0.02 0.02) = 3.169% kept HB2 LYS+ 108 - HN LYS+ 32 22.18 +/- 4.16 1.803% * 26.6520% (0.89 0.02 0.02) = 2.872% kept HB VAL 122 - HN LYS+ 32 21.96 +/- 4.59 2.849% * 12.2174% (0.41 0.02 0.02) = 2.080% kept Distance limit 4.75 A violated in 20 structures by 6.05 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.756, support = 2.74, residual support = 42.4: * O HB3 LYS+ 32 - HN LYS+ 32 3.11 +/- 0.42 77.429% * 94.9871% (0.76 10.0 2.74 42.43) = 98.994% kept HD3 LYS+ 32 - HN LYS+ 32 4.41 +/- 0.71 16.662% * 4.4489% (0.28 1.0 2.57 42.43) = 0.998% kept HB ILE 19 - HN LYS+ 32 5.91 +/- 1.30 5.316% * 0.1115% (0.89 1.0 0.02 0.02) = 0.008% HG13 ILE 29 - HN LYS+ 32 8.79 +/- 1.29 0.333% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 32 15.01 +/- 4.65 0.065% * 0.1147% (0.92 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 32 15.06 +/- 4.39 0.052% * 0.0995% (0.80 1.0 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 32 12.55 +/- 2.14 0.030% * 0.1078% (0.86 1.0 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 32 13.46 +/- 2.65 0.060% * 0.0466% (0.37 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 32 12.05 +/- 2.12 0.041% * 0.0246% (0.20 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 32 15.04 +/- 2.11 0.011% * 0.0246% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 3.74, residual support = 42.4: * O HA LYS+ 32 - HN LYS+ 32 2.89 +/- 0.05 99.550% * 99.2325% (0.96 10.0 3.74 42.43) = 100.000% kept HA VAL 73 - HN LYS+ 32 10.58 +/- 2.55 0.140% * 0.0658% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN LYS+ 32 11.60 +/- 2.32 0.082% * 0.0823% (0.80 1.0 0.02 0.35) = 0.000% HA ILE 100 - HN LYS+ 32 12.70 +/- 2.35 0.053% * 0.1028% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 32 17.00 +/- 3.06 0.049% * 0.1019% (0.99 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN LYS+ 32 13.03 +/- 2.62 0.034% * 0.1026% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN LYS+ 32 16.08 +/- 3.61 0.028% * 0.0949% (0.92 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN LYS+ 32 14.58 +/- 3.23 0.026% * 0.0973% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 32 11.94 +/- 1.44 0.026% * 0.0672% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 32 16.44 +/- 2.88 0.007% * 0.0229% (0.22 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.19 +/- 2.41 0.004% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 18.72 +/- 2.82 0.002% * 0.0139% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 3.37, residual support = 11.1: * O HA PRO 31 - HN LYS+ 32 2.18 +/- 0.06 99.546% * 99.7570% (0.72 10.0 3.37 11.06) = 100.000% kept HA2 GLY 30 - HN LYS+ 32 5.78 +/- 0.43 0.387% * 0.0565% (0.41 1.0 0.02 3.28) = 0.000% HA VAL 40 - HN LYS+ 32 9.25 +/- 2.24 0.062% * 0.0669% (0.48 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 32 11.94 +/- 1.44 0.005% * 0.0419% (0.30 1.0 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 32 22.10 +/- 2.70 0.000% * 0.0778% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 0.02, residual support = 0.02: HN LEU 17 - HN LYS+ 32 10.79 +/- 2.64 48.676% * 62.7667% (0.37 0.02 0.02) = 61.520% kept HN MET 97 - HN LYS+ 32 10.70 +/- 2.68 51.324% * 37.2333% (0.22 0.02 0.02) = 38.480% kept Distance limit 4.84 A violated in 17 structures by 3.70 A, eliminated. Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.506, support = 2.75, residual support = 37.3: QE PHE 34 - HN LYS+ 32 3.79 +/- 1.34 57.622% * 36.5095% (0.41 3.23 37.26) = 62.703% kept QD PHE 34 - HN LYS+ 32 4.60 +/- 0.67 24.754% * 28.9065% (0.86 1.21 37.26) = 21.327% kept * HZ PHE 34 - HN LYS+ 32 4.96 +/- 1.75 16.197% * 33.0400% (0.41 2.92 37.26) = 15.950% kept HN VAL 47 - HN LYS+ 32 10.79 +/- 2.50 0.978% * 0.5079% (0.92 0.02 0.02) = 0.015% HN ILE 48 - HN LYS+ 32 11.52 +/- 1.70 0.291% * 0.2895% (0.52 0.02 0.02) = 0.003% HN ARG+ 84 - HN LYS+ 32 15.90 +/- 2.96 0.086% * 0.5205% (0.94 0.02 0.02) = 0.001% HZ2 TRP 51 - HN LYS+ 32 16.28 +/- 3.24 0.072% * 0.2262% (0.41 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.398, support = 3.69, residual support = 9.98: * QG2 VAL 99 - HN VAL 99 2.64 +/- 0.78 89.044% * 45.8646% (0.39 3.73 10.27) = 94.395% kept HG LEU 74 - HN VAL 99 8.77 +/- 3.44 4.756% * 50.6664% (0.54 2.99 5.12) = 5.569% kept QG2 VAL 73 - HN VAL 99 9.34 +/- 3.10 5.674% * 0.2266% (0.36 0.02 0.02) = 0.030% QD1 LEU 17 - HN VAL 99 10.33 +/- 3.63 0.264% * 0.4780% (0.76 0.02 0.23) = 0.003% QG2 ILE 29 - HN VAL 99 9.86 +/- 2.05 0.113% * 0.4532% (0.72 0.02 0.02) = 0.001% HG12 ILE 68 - HN VAL 99 11.66 +/- 2.03 0.062% * 0.4532% (0.72 0.02 0.02) = 0.001% HG12 ILE 29 - HN VAL 99 11.96 +/- 1.98 0.034% * 0.4877% (0.77 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 99 14.63 +/- 4.18 0.025% * 0.4780% (0.76 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 99 13.20 +/- 3.20 0.024% * 0.4877% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 99 18.95 +/- 5.24 0.004% * 0.4046% (0.64 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 0.518, residual support = 0.415: HB3 GLU- 75 - HN VAL 99 11.70 +/- 4.76 16.676% * 18.2622% (0.42 0.44 0.15) = 31.290% kept HG2 GLN 102 - HN VAL 99 10.33 +/- 2.17 6.822% * 44.4311% (0.53 0.84 0.84) = 31.142% kept HA1 GLY 58 - HN VAL 99 15.41 +/- 5.85 19.081% * 7.4658% (0.22 0.34 0.02) = 14.637% kept HB2 ASP- 28 - HN VAL 99 10.84 +/- 4.00 20.439% * 4.0365% (0.18 0.22 0.36) = 8.477% kept HG3 GLN 102 - HN VAL 99 10.70 +/- 1.97 4.569% * 17.6918% (0.31 0.58 0.84) = 8.305% kept HB2 ASP- 82 - HN VAL 99 14.84 +/- 5.79 7.890% * 4.3882% (0.50 0.09 0.02) = 3.557% kept HB3 LYS+ 78 - HN VAL 99 15.82 +/- 7.07 11.419% * 1.0606% (0.53 0.02 0.02) = 1.244% kept HG2 PRO 104 - HN VAL 99 12.53 +/- 3.41 5.212% * 1.6249% (0.82 0.02 0.02) = 0.870% kept HB3 PRO 104 - HN VAL 99 13.52 +/- 3.52 5.708% * 0.6740% (0.34 0.02 0.02) = 0.395% HB VAL 47 - HN VAL 99 14.27 +/- 3.59 2.185% * 0.3650% (0.18 0.02 0.02) = 0.082% Reference assignment not found: HB VAL 99 - HN VAL 99 Distance limit 4.40 A violated in 2 structures by 0.53 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 537 (4.92, 8.30, 121.53 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 3.24, residual support = 18.2: * O HA HIS+ 98 - HN VAL 99 2.39 +/- 0.16 99.972% * 99.7962% (0.80 10.0 3.24 18.17) = 100.000% kept HA GLN 102 - HN VAL 99 10.50 +/- 1.07 0.017% * 0.0946% (0.76 1.0 0.02 0.84) = 0.000% HA ALA 33 - HN VAL 99 15.38 +/- 2.97 0.003% * 0.0946% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 99 12.31 +/- 2.14 0.008% * 0.0145% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 3.69, residual support = 18.1: * HB3 HIS+ 98 - HN VAL 99 3.97 +/- 0.59 94.827% * 94.6966% (0.61 3.70 18.17) = 99.873% kept HA1 GLY 58 - HN VAL 99 15.41 +/- 5.85 4.200% * 2.6393% (0.19 0.34 0.02) = 0.123% HB3 PHE 34 - HN VAL 99 15.08 +/- 3.74 0.343% * 0.4067% (0.49 0.02 0.02) = 0.002% HD2 ARG+ 53 - HN VAL 99 19.25 +/- 5.80 0.163% * 0.6471% (0.77 0.02 0.02) = 0.001% HE3 LYS+ 72 - HN VAL 99 14.20 +/- 3.21 0.280% * 0.1864% (0.22 0.02 0.02) = 0.001% HD3 PRO 35 - HN VAL 99 17.50 +/- 3.82 0.069% * 0.6705% (0.80 0.02 0.02) = 0.001% HD3 ARG+ 84 - HN VAL 99 16.56 +/- 3.29 0.067% * 0.2069% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN VAL 99 21.15 +/- 4.41 0.020% * 0.2069% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN VAL 99 20.95 +/- 5.12 0.026% * 0.1327% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN VAL 99 22.98 +/- 2.54 0.005% * 0.2069% (0.25 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.64, support = 3.76, residual support = 18.1: * HB2 HIS+ 98 - HN VAL 99 3.72 +/- 0.64 96.481% * 92.4960% (0.64 3.77 18.17) = 99.705% kept HA1 GLY 58 - HN VAL 99 15.41 +/- 5.85 3.519% * 7.5040% (0.58 0.34 0.02) = 0.295% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 3.32, residual support = 10.1: O HB VAL 99 - HN VAL 99 2.93 +/- 0.47 92.773% * 68.3163% (0.28 10.0 3.30 10.27) = 97.924% kept HB3 MET 97 - HN VAL 99 6.14 +/- 1.16 4.305% * 31.1030% (0.66 1.0 3.88 0.83) = 2.069% kept HB3 ARG+ 22 - HN VAL 99 10.15 +/- 3.73 2.227% * 0.1454% (0.60 1.0 0.02 0.02) = 0.005% HB3 MET 126 - HN VAL 99 15.87 +/- 9.15 0.667% * 0.1737% (0.71 1.0 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN VAL 99 16.38 +/- 3.61 0.015% * 0.1933% (0.79 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN VAL 99 18.43 +/- 4.29 0.012% * 0.0683% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.404, support = 1.34, residual support = 5.63: QD1 ILE 101 - HN VAL 99 5.46 +/- 1.25 89.182% * 97.5217% (0.41 1.34 5.64) = 99.693% kept QD1 LEU 23 - HN VAL 99 11.08 +/- 2.68 10.818% * 2.4783% (0.69 0.02 0.02) = 0.307% Distance limit 5.50 A violated in 4 structures by 0.42 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.402, support = 0.02, residual support = 0.02: HA ILE 68 - HN VAL 99 12.28 +/- 2.16 73.572% * 75.0260% (0.43 0.02 0.02) = 89.320% kept HA PHE 34 - HN VAL 99 16.03 +/- 3.63 26.428% * 24.9740% (0.14 0.02 0.02) = 10.680% kept Distance limit 4.50 A violated in 20 structures by 6.91 A, eliminated. Peak unassigned. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 4.86, residual support = 17.1: HG2 LYS+ 110 - HN LYS+ 110 3.97 +/- 0.79 49.440% * 50.9039% (0.87 5.00 17.05) = 51.952% kept HG3 LYS+ 110 - HN LYS+ 110 4.02 +/- 0.94 48.398% * 48.0871% (0.87 4.71 17.05) = 48.043% kept HG12 ILE 101 - HN LYS+ 110 12.89 +/- 5.72 1.678% * 0.0993% (0.42 0.02 1.47) = 0.003% HG LEU 23 - HN LYS+ 110 18.83 +/- 7.97 0.292% * 0.0839% (0.36 0.02 0.02) = 0.001% HB3 LEU 17 - HN LYS+ 110 13.88 +/- 2.84 0.062% * 0.1969% (0.84 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 14.45 +/- 4.76 0.094% * 0.0993% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 20.11 +/- 5.74 0.020% * 0.1634% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 19.96 +/- 3.53 0.007% * 0.1830% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 19.35 +/- 3.57 0.008% * 0.0839% (0.36 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 24.66 +/- 3.02 0.002% * 0.0993% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.907, support = 3.26, residual support = 10.9: HG3 GLU- 109 - HN LYS+ 110 4.21 +/- 0.63 72.426% * 68.0051% (0.93 3.37 11.93) = 91.410% kept HG3 MET 118 - HN LYS+ 110 10.50 +/- 5.82 15.856% * 28.9490% (0.64 2.10 0.32) = 8.519% kept HG3 GLU- 107 - HN LYS+ 110 7.84 +/- 1.92 8.200% * 0.3559% (0.82 0.02 0.02) = 0.054% HB2 LYS+ 113 - HN LYS+ 110 9.22 +/- 1.72 1.138% * 0.3412% (0.79 0.02 0.02) = 0.007% HG2 MET 126 - HN LYS+ 110 16.38 +/- 5.00 0.728% * 0.2584% (0.60 0.02 0.02) = 0.003% HG3 MET 126 - HN LYS+ 110 16.29 +/- 4.43 0.429% * 0.4177% (0.97 0.02 0.02) = 0.003% HB3 PRO 104 - HN LYS+ 110 10.02 +/- 1.67 0.868% * 0.0657% (0.15 0.02 0.02) = 0.001% HG3 GLU- 18 - HN LYS+ 110 14.08 +/- 2.85 0.102% * 0.3412% (0.79 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 110 23.94 +/- 7.71 0.129% * 0.1470% (0.34 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 110 27.49 +/- 9.06 0.043% * 0.3933% (0.91 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 110 18.33 +/- 4.44 0.071% * 0.1315% (0.30 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 110 25.34 +/- 6.44 0.007% * 0.3696% (0.86 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 28.06 +/- 7.47 0.003% * 0.2242% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 15.9: O HA LYS+ 110 - HN LYS+ 110 2.54 +/- 0.33 69.186% * 57.7033% (0.99 10.0 2.24 17.05) = 76.819% kept O HA GLU- 109 - HN LYS+ 110 3.18 +/- 0.53 28.751% * 41.9012% (0.72 10.0 3.35 11.93) = 23.181% kept HA LYS+ 108 - HN LYS+ 110 5.50 +/- 1.00 2.014% * 0.0128% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 17.32 +/- 4.89 0.035% * 0.0259% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 110 12.37 +/- 1.77 0.007% * 0.0538% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 14.68 +/- 2.27 0.003% * 0.0462% (0.79 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 27.38 +/- 8.72 0.001% * 0.0396% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 17.37 +/- 3.27 0.001% * 0.0198% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 24.91 +/- 7.87 0.001% * 0.0144% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 26.62 +/- 5.50 0.000% * 0.0576% (0.98 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 26.34 +/- 5.82 0.000% * 0.0441% (0.75 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 26.15 +/- 3.70 0.000% * 0.0576% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 23.47 +/- 3.81 0.000% * 0.0108% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 28.51 +/- 3.87 0.000% * 0.0128% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 10 chemical-shift based assignments, quality = 0.985, support = 4.86, residual support = 17.1: HG2 LYS+ 110 - HN LYS+ 110 3.97 +/- 0.79 49.440% * 51.0028% (0.99 5.00 17.05) = 52.063% kept HG3 LYS+ 110 - HN LYS+ 110 4.02 +/- 0.94 48.398% * 47.9669% (0.98 4.71 17.05) = 47.932% kept HG12 ILE 101 - HN LYS+ 110 12.89 +/- 5.72 1.678% * 0.1073% (0.52 0.02 1.47) = 0.004% HG LEU 23 - HN LYS+ 110 18.83 +/- 7.97 0.292% * 0.0915% (0.44 0.02 0.02) = 0.001% HB3 LEU 17 - HN LYS+ 110 13.88 +/- 2.84 0.062% * 0.1930% (0.93 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 14.45 +/- 4.76 0.094% * 0.1073% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 20.11 +/- 5.74 0.020% * 0.1704% (0.82 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 19.96 +/- 3.53 0.007% * 0.1769% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 19.35 +/- 3.57 0.008% * 0.0766% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 24.66 +/- 3.02 0.002% * 0.1073% (0.52 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 0.02, residual support = 0.229: HA MET 118 - HN LYS+ 110 11.39 +/- 4.64 34.568% * 35.1930% (0.98 0.02 0.32) = 69.669% kept HA ASP- 115 - HN LYS+ 110 12.05 +/- 2.76 24.504% * 8.8538% (0.25 0.02 0.02) = 12.424% kept HA ASN 89 - HN LYS+ 110 12.37 +/- 1.77 17.129% * 10.1621% (0.28 0.02 0.02) = 9.968% kept HA PRO 116 - HN LYS+ 110 11.46 +/- 2.60 20.122% * 5.4786% (0.15 0.02 0.02) = 6.313% kept HA PRO 31 - HN LYS+ 110 18.37 +/- 3.25 3.329% * 4.8054% (0.13 0.02 0.02) = 0.916% kept HA VAL 40 - HN LYS+ 110 24.78 +/- 3.05 0.349% * 35.5072% (0.99 0.02 0.02) = 0.709% kept Distance limit 5.50 A violated in 15 structures by 2.76 A, eliminated. Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 11 chemical-shift based assignments, quality = 0.555, support = 3.49, residual support = 10.3: * O HA VAL 99 - HN VAL 99 2.88 +/- 0.04 95.565% * 99.3240% (0.56 10.0 3.49 10.27) = 99.996% kept HA ILE 100 - HN VAL 99 5.15 +/- 0.34 3.311% * 0.0795% (0.44 1.0 0.02 15.08) = 0.003% HA VAL 73 - HN VAL 99 10.86 +/- 2.83 0.556% * 0.0695% (0.39 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 99 7.81 +/- 0.96 0.370% * 0.0830% (0.46 1.0 0.02 5.64) = 0.000% HA LYS+ 32 - HN VAL 99 12.97 +/- 3.18 0.048% * 0.0643% (0.36 1.0 0.02 0.35) = 0.000% HB THR 24 - HN VAL 99 15.03 +/- 3.90 0.045% * 0.0445% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 99 17.23 +/- 5.18 0.049% * 0.0408% (0.23 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 99 12.31 +/- 2.14 0.028% * 0.0662% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 99 13.26 +/- 1.97 0.019% * 0.0602% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 99 17.64 +/- 4.04 0.006% * 0.0959% (0.54 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 99 16.97 +/- 2.07 0.003% * 0.0721% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.42) kept Peak 554 (2.02, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.801, support = 3.47, residual support = 22.0: * O HB VAL 105 - HN VAL 105 2.64 +/- 0.43 92.616% * 98.4718% (0.80 10.0 3.47 21.96) = 99.996% kept HB3 LYS+ 110 - HN VAL 105 7.49 +/- 2.12 3.043% * 0.0599% (0.49 1.0 0.02 0.10) = 0.002% HB2 GLU- 18 - HN VAL 105 10.28 +/- 2.75 0.424% * 0.1067% (0.87 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 94 7.28 +/- 2.69 1.691% * 0.0205% (0.17 1.0 0.02 8.06) = 0.000% HB3 PRO 112 - HN VAL 105 10.43 +/- 3.80 0.272% * 0.1227% (1.00 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 105 9.27 +/- 2.35 0.270% * 0.0845% (0.69 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 105 10.33 +/- 3.31 0.174% * 0.1227% (1.00 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 105 10.74 +/- 2.95 0.132% * 0.1219% (0.99 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 105 14.48 +/- 4.04 0.094% * 0.1187% (0.97 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 105 9.03 +/- 0.82 0.096% * 0.0796% (0.65 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 94 15.96 +/- 4.14 0.295% * 0.0234% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 94 10.48 +/- 3.69 0.273% * 0.0228% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 105 9.51 +/- 2.16 0.150% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 14.26 +/- 3.79 0.034% * 0.0502% (0.41 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 9.24 +/- 3.31 0.172% * 0.0097% (0.08 1.0 0.02 0.13) = 0.000% HG2 PRO 86 - HN VAL 94 13.36 +/- 2.87 0.075% * 0.0162% (0.13 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 94 16.53 +/- 4.28 0.037% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 94 13.36 +/- 3.08 0.090% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 94 17.37 +/- 4.33 0.021% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 105 22.44 +/- 4.30 0.004% * 0.0985% (0.80 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 94 14.22 +/- 3.35 0.016% * 0.0189% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 105 21.54 +/- 3.60 0.002% * 0.1187% (0.97 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 18.81 +/- 3.73 0.005% * 0.0189% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 94 17.15 +/- 2.90 0.004% * 0.0228% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 16.91 +/- 3.30 0.007% * 0.0115% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 94 19.48 +/- 3.95 0.003% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 105 25.10 +/- 3.54 0.000% * 0.1135% (0.92 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 105 24.88 +/- 4.69 0.001% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 21.26 +/- 3.45 0.001% * 0.0218% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 94 22.75 +/- 3.89 0.001% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.409, support = 6.39, residual support = 37.1: HA VAL 73 - HN VAL 94 4.45 +/- 2.97 74.799% * 17.1662% (0.19 7.23 57.18) = 61.683% kept * HA ASN 89 - HN VAL 105 6.73 +/- 1.31 10.174% * 58.0231% (0.76 6.12 5.95) = 28.360% kept HA SER 88 - HN VAL 105 7.59 +/- 2.29 9.830% * 19.8861% (0.80 1.99 1.72) = 9.391% kept HA ASN 89 - HN VAL 94 9.55 +/- 1.99 3.877% * 3.0126% (0.15 1.65 1.98) = 0.561% kept HA VAL 73 - HN VAL 105 12.77 +/- 3.20 0.154% * 0.2469% (0.99 0.02 0.02) = 0.002% HA LYS+ 117 - HN VAL 105 11.93 +/- 3.09 0.285% * 0.0852% (0.34 0.02 0.02) = 0.001% HA2 GLY 26 - HN VAL 105 19.05 +/- 6.07 0.195% * 0.1120% (0.45 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 105 19.32 +/- 6.32 0.426% * 0.0437% (0.18 0.02 0.02) = 0.001% HA SER 88 - HN VAL 94 12.46 +/- 2.43 0.179% * 0.0385% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 105 24.54 +/- 6.41 0.005% * 0.2362% (0.95 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 105 22.72 +/- 5.48 0.004% * 0.2166% (0.87 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 94 17.22 +/- 3.38 0.019% * 0.0443% (0.18 0.02 0.02) = 0.000% HA THR 38 - HN VAL 94 16.11 +/- 3.06 0.022% * 0.0367% (0.15 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 23.63 +/- 4.02 0.002% * 0.2305% (0.92 0.02 0.02) = 0.000% HA THR 38 - HN VAL 105 22.47 +/- 4.18 0.002% * 0.1908% (0.76 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 105 23.27 +/- 5.83 0.002% * 0.2492% (1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 94 20.70 +/- 4.74 0.007% * 0.0417% (0.17 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 19.78 +/- 3.85 0.008% * 0.0164% (0.07 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 25.18 +/- 3.76 0.002% * 0.0454% (0.18 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 19.92 +/- 2.61 0.004% * 0.0215% (0.09 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 23.30 +/- 3.40 0.001% * 0.0479% (0.19 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 20.40 +/- 2.62 0.003% * 0.0084% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 1 structures by 0.16 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.922, support = 3.05, residual support = 21.9: * QG2 VAL 105 - HN VAL 105 2.61 +/- 0.72 84.127% * 87.5221% (0.92 3.05 21.96) = 99.916% kept QG1 VAL 122 - HN VAL 105 8.78 +/- 3.19 5.180% * 0.5387% (0.87 0.02 0.02) = 0.038% HG LEU 74 - HN VAL 94 8.39 +/- 2.28 0.422% * 6.0038% (0.10 1.85 6.08) = 0.034% QG2 VAL 73 - HN VAL 94 5.47 +/- 2.13 8.129% * 0.0266% (0.04 0.02 57.18) = 0.003% QG1 VAL 80 - HN VAL 105 12.25 +/- 3.63 0.341% * 0.5993% (0.97 0.02 0.02) = 0.003% QG2 VAL 125 - HN VAL 105 12.11 +/- 3.91 0.231% * 0.4266% (0.69 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 105 8.71 +/- 1.58 0.193% * 0.4973% (0.80 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 105 9.82 +/- 3.10 0.288% * 0.2331% (0.38 0.02 0.02) = 0.001% HG LEU 74 - HN VAL 105 11.55 +/- 2.48 0.144% * 0.3366% (0.54 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 105 10.01 +/- 2.99 0.264% * 0.1383% (0.22 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 94 12.27 +/- 2.61 0.138% * 0.1153% (0.19 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 94 11.15 +/- 2.71 0.104% * 0.0913% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 94 11.72 +/- 2.69 0.079% * 0.1103% (0.18 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 105 11.64 +/- 2.35 0.042% * 0.1229% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 94 12.76 +/- 2.29 0.050% * 0.0957% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 105 10.25 +/- 1.85 0.046% * 0.0958% (0.15 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 105 17.89 +/- 2.58 0.008% * 0.4746% (0.76 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 94 16.95 +/- 5.11 0.027% * 0.0821% (0.13 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 105 17.07 +/- 4.18 0.005% * 0.4510% (0.73 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 105 16.77 +/- 4.26 0.004% * 0.5569% (0.90 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 94 11.95 +/- 2.38 0.017% * 0.0998% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 105 17.70 +/- 3.19 0.003% * 0.5187% (0.84 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 94 10.31 +/- 2.79 0.053% * 0.0236% (0.04 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 94 11.00 +/- 2.36 0.067% * 0.0184% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 94 15.01 +/- 2.95 0.009% * 0.1071% (0.17 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 94 13.59 +/- 3.28 0.011% * 0.0773% (0.12 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 105 18.87 +/- 3.38 0.002% * 0.4017% (0.65 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 94 16.23 +/- 3.09 0.006% * 0.1036% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 94 15.16 +/- 2.82 0.007% * 0.0867% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 94 17.13 +/- 3.40 0.005% * 0.0448% (0.07 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Peak 558 (2.16, 8.22, 121.12 ppm): 20 chemical-shift based assignments, quality = 0.545, support = 3.13, residual support = 9.25: * O HB3 PRO 104 - HN VAL 105 3.63 +/- 0.82 59.011% * 77.7889% (0.49 10.0 3.19 9.26) = 88.566% kept HG2 PRO 104 - HN VAL 105 4.45 +/- 1.14 27.522% * 21.5184% (1.00 1.0 2.69 9.26) = 11.426% kept HG2 PRO 104 - HN VAL 94 11.21 +/- 3.34 5.317% * 0.0307% (0.19 1.0 0.02 0.02) = 0.003% HG2 GLN 102 - HN VAL 105 8.36 +/- 1.51 0.772% * 0.1160% (0.73 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN VAL 94 12.71 +/- 4.57 2.056% * 0.0211% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 94 14.26 +/- 4.42 2.245% * 0.0174% (0.11 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HN VAL 105 8.60 +/- 1.38 0.616% * 0.0493% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 94 9.24 +/- 3.31 0.750% * 0.0150% (0.09 1.0 0.02 0.13) = 0.000% HB3 PRO 104 - HN VAL 94 11.89 +/- 3.89 0.712% * 0.0150% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 14.26 +/- 3.79 0.094% * 0.0778% (0.49 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 94 12.08 +/- 2.81 0.562% * 0.0095% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 12.15 +/- 2.55 0.207% * 0.0223% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 105 14.81 +/- 2.78 0.026% * 0.1098% (0.69 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 105 21.91 +/- 5.49 0.028% * 0.0432% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 105 18.03 +/- 3.95 0.010% * 0.0905% (0.57 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 105 16.41 +/- 4.33 0.032% * 0.0280% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 105 20.41 +/- 4.81 0.007% * 0.0280% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 15.58 +/- 3.00 0.021% * 0.0054% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 17.75 +/- 3.27 0.009% * 0.0054% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 21.64 +/- 3.60 0.003% * 0.0083% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.162, support = 0.982, residual support = 2.19: QB ALA 91 - HN VAL 94 5.73 +/- 0.95 29.976% * 23.9660% (0.16 1.06 1.99) = 62.513% kept HG13 ILE 19 - HN VAL 94 7.24 +/- 3.00 28.480% * 8.5363% (0.12 0.52 1.27) = 21.155% kept HG LEU 74 - HN VAL 94 8.39 +/- 2.28 4.919% * 25.6442% (0.10 1.85 6.08) = 10.976% kept QB ALA 91 - HN VAL 105 8.34 +/- 2.54 11.584% * 2.3507% (0.84 0.02 0.02) = 2.370% kept HB3 LYS+ 20 - HN VAL 94 10.81 +/- 1.87 0.680% * 16.0129% (0.19 0.60 0.78) = 0.947% kept HG3 ARG+ 22 - HN VAL 105 14.90 +/- 5.68 4.713% * 1.8206% (0.65 0.02 0.02) = 0.747% kept HB2 LYS+ 20 - HN VAL 94 10.88 +/- 2.30 0.774% * 4.3359% (0.15 0.20 0.78) = 0.292% HG2 LYS+ 78 - HN VAL 94 14.57 +/- 4.41 5.089% * 0.5307% (0.19 0.02 0.02) = 0.235% HB3 LYS+ 20 - HN VAL 105 12.02 +/- 3.18 0.662% * 2.7895% (0.99 0.02 0.02) = 0.161% HB2 LEU 17 - HN VAL 105 9.37 +/- 2.36 2.866% * 0.4342% (0.15 0.02 0.02) = 0.108% HG13 ILE 19 - HN VAL 105 12.37 +/- 2.88 0.657% * 1.7070% (0.61 0.02 0.02) = 0.098% HD3 LYS+ 20 - HN VAL 105 12.42 +/- 3.47 1.427% * 0.7825% (0.28 0.02 0.02) = 0.097% HB2 LYS+ 20 - HN VAL 105 12.07 +/- 3.38 0.463% * 2.2536% (0.80 0.02 0.02) = 0.091% HG LEU 74 - HN VAL 105 11.55 +/- 2.48 0.513% * 1.4375% (0.51 0.02 0.02) = 0.064% HG3 LYS+ 20 - HN VAL 105 12.28 +/- 3.15 0.550% * 0.9600% (0.34 0.02 0.02) = 0.046% HD3 LYS+ 20 - HN VAL 94 11.54 +/- 2.81 2.349% * 0.1505% (0.05 0.02 0.78) = 0.031% HG3 LYS+ 20 - HN VAL 94 11.30 +/- 2.15 1.876% * 0.1847% (0.07 0.02 0.78) = 0.030% HG2 LYS+ 78 - HN VAL 105 17.70 +/- 3.92 0.069% * 2.7586% (0.98 0.02 0.02) = 0.017% HB2 LEU 17 - HN VAL 94 9.21 +/- 1.56 2.191% * 0.0835% (0.03 0.02 0.02) = 0.016% QG2 THR 39 - HN VAL 94 14.57 +/- 2.63 0.090% * 0.4696% (0.17 0.02 0.02) = 0.004% QG2 THR 39 - HN VAL 105 19.53 +/- 2.24 0.012% * 2.4413% (0.87 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN VAL 94 16.73 +/- 2.78 0.060% * 0.3502% (0.12 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 560 (4.10, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 21.9: * O HA VAL 105 - HN VAL 105 2.87 +/- 0.05 94.876% * 75.4920% (1.00 10.0 3.24 21.96) = 99.364% kept HA ASN 89 - HN VAL 105 6.73 +/- 1.31 1.952% * 22.9452% (0.99 1.0 6.12 5.95) = 0.621% kept HA ASN 89 - HN VAL 94 9.55 +/- 1.99 0.833% * 1.1913% (0.19 1.0 1.65 1.98) = 0.014% HB THR 106 - HN VAL 105 6.73 +/- 0.49 0.671% * 0.0519% (0.69 1.0 0.02 19.28) = 0.000% HA ALA 70 - HN VAL 94 8.75 +/- 2.86 1.591% * 0.0121% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN VAL 105 18.71 +/- 3.72 0.024% * 0.0631% (0.84 1.0 0.02 0.02) = 0.000% HA THR 46 - HN VAL 105 21.69 +/- 5.13 0.006% * 0.0677% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 94 14.25 +/- 2.89 0.021% * 0.0145% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 105 20.39 +/- 3.81 0.003% * 0.0492% (0.65 1.0 0.02 0.02) = 0.000% HB THR 106 - HN VAL 94 17.02 +/- 3.23 0.007% * 0.0100% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 94 16.31 +/- 2.57 0.008% * 0.0095% (0.13 1.0 0.02 0.02) = 0.000% HA THR 46 - HN VAL 94 19.24 +/- 3.09 0.003% * 0.0130% (0.17 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 21.90 +/- 5.81 0.003% * 0.0132% (0.18 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 105 25.05 +/- 5.43 0.000% * 0.0427% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 105 25.43 +/- 4.26 0.000% * 0.0116% (0.15 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 21.17 +/- 4.03 0.001% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 94 25.79 +/- 3.02 0.000% * 0.0082% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 94 22.73 +/- 3.09 0.001% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.395, support = 2.7, residual support = 14.9: O HA LYS+ 110 - HN LYS+ 110 2.54 +/- 0.33 70.756% * 36.8426% (0.31 10.0 2.24 17.05) = 58.712% kept O HA GLU- 109 - HN LYS+ 110 3.18 +/- 0.53 29.189% * 62.8020% (0.52 10.0 3.35 11.93) = 41.287% kept HA ASP- 82 - HN LYS+ 110 17.32 +/- 4.89 0.035% * 0.0638% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 110 12.37 +/- 1.77 0.007% * 0.0615% (0.51 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 110 15.95 +/- 5.19 0.007% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 110 14.68 +/- 2.27 0.003% * 0.0145% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 17.37 +/- 3.27 0.001% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 27.38 +/- 8.72 0.001% * 0.0100% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 26.62 +/- 5.50 0.000% * 0.0395% (0.33 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 26.15 +/- 3.70 0.000% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 23.47 +/- 3.81 0.000% * 0.0152% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 28.51 +/- 3.87 0.000% * 0.0521% (0.43 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 26.34 +/- 5.82 0.000% * 0.0129% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 13 chemical-shift based assignments, quality = 0.372, support = 3.27, residual support = 11.9: HB3 GLU- 109 - HN LYS+ 110 2.80 +/- 0.46 99.084% * 93.9356% (0.37 3.27 11.93) = 99.994% kept HG2 PRO 112 - HN LYS+ 110 7.48 +/- 1.29 0.655% * 0.6400% (0.41 0.02 0.02) = 0.005% HB VAL 122 - HN LYS+ 110 13.20 +/- 3.98 0.052% * 0.6081% (0.39 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 110 12.04 +/- 2.35 0.045% * 0.6995% (0.45 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 110 11.92 +/- 2.48 0.040% * 0.5753% (0.37 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 110 17.58 +/- 4.45 0.024% * 0.8356% (0.54 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 110 18.52 +/- 4.81 0.016% * 0.7922% (0.51 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 110 10.93 +/- 1.85 0.054% * 0.1865% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 110 25.48 +/- 8.25 0.003% * 0.8375% (0.54 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 110 18.90 +/- 7.70 0.014% * 0.1657% (0.11 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 110 25.28 +/- 8.15 0.009% * 0.1467% (0.09 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 110 19.51 +/- 4.15 0.002% * 0.3443% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 110 25.30 +/- 4.60 0.001% * 0.2329% (0.15 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 12 chemical-shift based assignments, quality = 0.476, support = 0.0199, residual support = 0.0199: HG2 LYS+ 113 - HN LYS+ 110 9.92 +/- 2.68 23.696% * 12.6722% (0.52 0.02 0.02) = 31.549% kept HG3 LYS+ 113 - HN LYS+ 110 10.14 +/- 2.41 15.882% * 13.1017% (0.54 0.02 0.02) = 21.862% kept QD2 LEU 90 - HN LYS+ 110 12.17 +/- 3.07 11.755% * 11.7762% (0.49 0.02 0.02) = 14.545% kept QD2 LEU 17 - HN LYS+ 110 12.16 +/- 3.07 10.304% * 12.6722% (0.52 0.02 0.02) = 13.720% kept QG1 VAL 94 - HN LYS+ 110 14.69 +/- 3.57 3.609% * 13.0147% (0.54 0.02 0.02) = 4.936% kept HG2 LYS+ 117 - HN LYS+ 110 13.35 +/- 3.23 11.385% * 3.6509% (0.15 0.02 0.02) = 4.367% kept QD1 ILE 29 - HN LYS+ 110 17.13 +/- 4.18 2.294% * 9.5350% (0.39 0.02 0.02) = 2.298% kept QD1 ILE 100 - HN LYS+ 110 13.31 +/- 4.07 8.344% * 2.2996% (0.09 0.02 0.02) = 2.016% kept HG3 LYS+ 117 - HN LYS+ 110 13.58 +/- 2.89 7.829% * 2.2996% (0.09 0.02 0.02) = 1.892% kept QB ALA 93 - HN LYS+ 110 15.03 +/- 3.20 2.352% * 5.8870% (0.24 0.02 0.02) = 1.455% kept HG LEU 74 - HN LYS+ 110 15.69 +/- 3.06 2.232% * 4.5964% (0.19 0.02 0.02) = 1.078% kept QD2 LEU 67 - HN LYS+ 110 19.60 +/- 2.46 0.318% * 8.4944% (0.35 0.02 0.02) = 0.284% Distance limit 4.03 A violated in 17 structures by 2.98 A, eliminated. Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 7 chemical-shift based assignments, quality = 0.502, support = 0.0199, residual support = 0.0199: HA ASN 89 - HN LYS+ 110 12.37 +/- 1.77 58.693% * 17.1971% (0.54 0.02 0.02) = 63.703% kept HA1 GLY 92 - HN LYS+ 110 15.23 +/- 3.61 26.876% * 13.2612% (0.41 0.02 0.02) = 22.494% kept HB3 SER 77 - HN LYS+ 110 20.51 +/- 4.78 7.419% * 16.3339% (0.51 0.02 0.02) = 7.648% kept HA LYS+ 44 - HN LYS+ 110 23.47 +/- 3.81 2.601% * 17.2769% (0.54 0.02 0.02) = 2.836% kept HB THR 95 - HN LYS+ 110 21.14 +/- 2.90 2.459% * 13.2612% (0.41 0.02 0.02) = 2.058% kept HB THR 39 - HN LYS+ 110 26.82 +/- 3.01 0.795% * 17.3139% (0.54 0.02 0.02) = 0.869% kept HB THR 38 - HN LYS+ 110 26.03 +/- 4.12 1.157% * 5.3558% (0.17 0.02 0.02) = 0.391% Distance limit 4.43 A violated in 20 structures by 6.62 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.94, residual support = 15.4: * T HN TYR 83 - HN ARG+ 84 2.90 +/- 0.73 99.596% * 99.9603% (0.94 10.00 3.94 15.40) = 100.000% kept HD21 ASN 89 - HN ARG+ 84 10.61 +/- 2.68 0.404% * 0.0397% (0.37 1.00 0.02 1.06) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 4.39, residual support = 36.6: * O HB2 ARG+ 84 - HN ARG+ 84 3.20 +/- 0.46 98.888% * 99.5181% (0.90 10.0 4.39 36.59) = 99.999% kept HB3 PRO 116 - HN ARG+ 84 10.62 +/- 1.95 0.342% * 0.0540% (0.49 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 84 11.21 +/- 2.73 0.126% * 0.0995% (0.90 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 84 12.89 +/- 3.19 0.110% * 0.0889% (0.80 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 84 11.80 +/- 3.68 0.303% * 0.0194% (0.17 1.0 0.02 3.03) = 0.000% HG2 PRO 31 - HN ARG+ 84 15.51 +/- 3.83 0.116% * 0.0497% (0.45 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 13.34 +/- 3.15 0.066% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 18.83 +/- 4.43 0.049% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ARG+ 84 27.51 +/- 5.26 0.001% * 0.0995% (0.90 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 26.54 +/- 5.19 0.001% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 3.98, residual support = 36.6: * O HA ARG+ 84 - HN ARG+ 84 2.76 +/- 0.08 96.610% * 93.9697% (1.00 10.0 3.98 36.59) = 99.993% kept HA ASN 89 - HN ARG+ 84 9.92 +/- 1.19 0.061% * 5.1774% (0.89 1.0 1.24 1.06) = 0.003% HA SER 85 - HN ARG+ 84 5.37 +/- 0.24 1.987% * 0.0921% (0.98 1.0 0.02 13.88) = 0.002% HA ALA 91 - HN ARG+ 84 11.31 +/- 3.94 0.574% * 0.0907% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 84 9.35 +/- 2.30 0.216% * 0.0815% (0.87 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 84 11.70 +/- 4.17 0.199% * 0.0494% (0.53 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 14.60 +/- 3.21 0.135% * 0.0532% (0.57 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 84 10.82 +/- 2.59 0.129% * 0.0386% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 84 10.76 +/- 2.60 0.076% * 0.0590% (0.63 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 23.27 +/- 5.92 0.003% * 0.0921% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 84 18.12 +/- 3.87 0.005% * 0.0261% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 23.99 +/- 6.43 0.003% * 0.0234% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 84 23.05 +/- 4.64 0.001% * 0.0938% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 27.56 +/- 4.17 0.000% * 0.0921% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 27.20 +/- 5.25 0.000% * 0.0608% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.6, residual support = 36.6: * O HB3 ARG+ 84 - HN ARG+ 84 2.87 +/- 0.51 99.197% * 99.6230% (0.73 10.0 3.60 36.59) = 100.000% kept HB3 LYS+ 72 - HN ARG+ 84 12.12 +/- 3.35 0.242% * 0.0832% (0.61 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN ARG+ 84 11.78 +/- 2.47 0.088% * 0.0888% (0.65 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN ARG+ 84 12.92 +/- 3.67 0.288% * 0.0212% (0.15 1.0 0.02 0.62) = 0.000% HG2 GLU- 18 - HN ARG+ 84 11.24 +/- 2.33 0.164% * 0.0342% (0.25 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 17.42 +/- 3.53 0.008% * 0.0942% (0.69 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN ARG+ 84 23.30 +/- 6.81 0.011% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 21.34 +/- 4.70 0.003% * 0.0342% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 4.39, residual support = 36.6: * HG3 ARG+ 84 - HN ARG+ 84 2.37 +/- 0.85 99.871% * 98.6006% (1.00 4.39 36.59) = 100.000% kept HB3 MET 126 - HN ARG+ 84 18.55 +/- 6.56 0.032% * 0.3261% (0.73 0.02 0.02) = 0.000% HB VAL 99 - HN ARG+ 84 15.04 +/- 3.97 0.074% * 0.1000% (0.22 0.02 0.02) = 0.000% HB3 MET 97 - HN ARG+ 84 15.58 +/- 2.90 0.010% * 0.4145% (0.92 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ARG+ 84 17.55 +/- 3.37 0.007% * 0.3895% (0.87 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 19.87 +/- 3.91 0.004% * 0.0693% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 26.54 +/- 5.42 0.002% * 0.1000% (0.22 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 4.08, residual support = 15.4: * O HA TYR 83 - HN ARG+ 84 2.95 +/- 0.51 99.824% * 92.5066% (0.34 10.0 4.08 15.40) = 99.991% kept HA ASN 89 - HN ARG+ 84 9.92 +/- 1.19 0.125% * 6.7611% (0.40 1.0 1.24 1.06) = 0.009% HA LYS+ 20 - HN ARG+ 84 13.89 +/- 2.58 0.032% * 0.2706% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ARG+ 84 17.29 +/- 3.43 0.011% * 0.2352% (0.87 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 84 21.14 +/- 5.63 0.007% * 0.2265% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 0.758, residual support = 6.59: * HA LYS+ 81 - HN ARG+ 84 4.26 +/- 0.89 98.501% * 44.7730% (0.99 0.75 6.68) = 98.406% kept HA ASN 89 - HN ARG+ 84 9.92 +/- 1.19 1.377% * 51.7507% (0.69 1.24 1.06) = 1.590% kept HA SER 27 - HN ARG+ 84 20.60 +/- 5.36 0.078% * 1.1939% (0.99 0.02 0.02) = 0.002% HA ILE 48 - HN ARG+ 84 22.52 +/- 3.80 0.020% * 1.2020% (1.00 0.02 0.02) = 0.001% HD2 PRO 52 - HN ARG+ 84 26.23 +/- 5.09 0.023% * 1.0803% (0.90 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 16 chemical-shift based assignments, quality = 0.983, support = 3.45, residual support = 12.5: * O HA ARG+ 84 - HN SER 85 2.33 +/- 0.11 75.982% * 46.9642% (0.98 10.0 3.33 13.88) = 76.899% kept O HA SER 85 - HN SER 85 2.87 +/- 0.03 22.339% * 47.9129% (1.00 10.0 3.87 8.10) = 23.065% kept HA ASN 89 - HN SER 85 7.31 +/- 1.62 0.347% * 4.7359% (0.88 1.0 2.23 7.41) = 0.035% HA2 GLY 114 - HN SER 85 10.56 +/- 4.20 0.666% * 0.0197% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN SER 85 9.99 +/- 3.05 0.208% * 0.0478% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 9.59 +/- 2.78 0.175% * 0.0366% (0.76 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN SER 85 8.65 +/- 2.26 0.110% * 0.0252% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 85 10.50 +/- 2.58 0.031% * 0.0309% (0.64 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN SER 85 9.20 +/- 2.37 0.123% * 0.0074% (0.15 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 12.45 +/- 2.76 0.018% * 0.0329% (0.69 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 22.48 +/- 5.17 0.000% * 0.0479% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 16.55 +/- 3.11 0.001% * 0.0095% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN SER 85 22.45 +/- 4.35 0.000% * 0.0475% (0.99 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 26.71 +/- 4.21 0.000% * 0.0479% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 23.14 +/- 5.45 0.000% * 0.0084% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 26.36 +/- 4.83 0.000% * 0.0252% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.359, support = 2.83, residual support = 7.99: * O HB2 SER 85 - HN SER 85 3.00 +/- 0.54 86.899% * 57.9334% (0.34 10.0 2.83 8.10) = 96.806% kept HD3 PRO 86 - HN SER 85 4.92 +/- 0.10 6.256% * 24.5546% (1.00 1.0 2.89 4.93) = 2.954% kept HA ASN 89 - HN SER 85 7.31 +/- 1.62 0.715% * 16.9905% (0.90 1.0 2.23 7.41) = 0.234% HA2 GLY 92 - HN SER 85 10.36 +/- 3.41 4.467% * 0.0472% (0.28 1.0 0.02 0.02) = 0.004% HA VAL 87 - HN SER 85 7.31 +/- 0.53 0.681% * 0.1099% (0.65 1.0 0.02 0.26) = 0.001% HB3 SER 88 - HN SER 85 9.19 +/- 1.71 0.162% * 0.1298% (0.76 1.0 0.02 0.20) = 0.000% HD3 PRO 116 - HN SER 85 9.47 +/- 2.58 0.649% * 0.0262% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 16.68 +/- 6.26 0.164% * 0.0262% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 85 20.04 +/- 3.77 0.004% * 0.0978% (0.58 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 85 21.79 +/- 3.33 0.003% * 0.0844% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.208, support = 2.23, residual support = 7.41: * HA ASN 89 - HN SER 85 7.31 +/- 1.62 95.326% * 95.9002% (0.21 2.23 7.41) = 99.900% kept HA MET 97 - HN SER 85 16.21 +/- 2.60 2.083% * 2.8288% (0.69 0.02 0.02) = 0.064% HA GLU- 107 - HN SER 85 15.51 +/- 3.07 2.591% * 1.2711% (0.31 0.02 0.02) = 0.036% Distance limit 4.91 A violated in 16 structures by 2.47 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 2.83, residual support = 8.08: * O HB3 SER 85 - HN SER 85 3.01 +/- 0.52 97.704% * 89.7893% (1.00 10.0 2.83 8.10) = 99.747% kept HA ASN 89 - HN SER 85 7.31 +/- 1.62 2.216% * 10.0192% (1.00 1.0 2.23 7.41) = 0.252% HB3 SER 77 - HN SER 85 12.84 +/- 2.36 0.072% * 0.0455% (0.51 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 85 20.04 +/- 3.77 0.004% * 0.0808% (0.90 1.0 0.02 0.02) = 0.000% HB THR 38 - HN SER 85 20.53 +/- 3.76 0.003% * 0.0250% (0.28 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN SER 85 23.91 +/- 3.63 0.001% * 0.0403% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 4.57, residual support = 13.9: * HB2 ARG+ 84 - HN SER 85 3.43 +/- 0.62 95.260% * 98.8779% (0.87 4.57 13.88) = 99.991% kept HB3 GLU- 18 - HN SER 85 9.48 +/- 3.09 4.640% * 0.1701% (0.34 0.02 0.02) = 0.008% HB VAL 94 - HN SER 85 12.59 +/- 3.01 0.093% * 0.4717% (0.94 0.02 0.02) = 0.000% HB3 GLU- 50 - HN SER 85 23.59 +/- 4.91 0.003% * 0.2427% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN SER 85 26.61 +/- 5.21 0.001% * 0.1701% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HN SER 85 21.29 +/- 2.98 0.003% * 0.0675% (0.14 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 3.28, residual support = 13.8: * HB3 ARG+ 84 - HN SER 85 3.87 +/- 0.41 87.880% * 92.2465% (0.76 3.29 13.88) = 99.456% kept HB3 GLN 102 - HN SER 85 8.50 +/- 2.78 8.883% * 4.7681% (0.45 0.29 0.02) = 0.520% kept HG2 GLU- 18 - HN SER 85 9.62 +/- 2.60 1.330% * 0.7268% (0.99 0.02 0.02) = 0.012% HB3 MET 118 - HN SER 85 13.45 +/- 3.14 1.225% * 0.4744% (0.65 0.02 0.02) = 0.007% HB3 CYS 123 - HN SER 85 16.76 +/- 5.41 0.607% * 0.6361% (0.87 0.02 0.02) = 0.005% HG3 LYS+ 120 - HN SER 85 15.30 +/- 3.85 0.068% * 0.5872% (0.80 0.02 0.02) = 0.000% HB3 GLU- 54 - HN SER 85 27.98 +/- 5.58 0.004% * 0.3570% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN SER 85 26.39 +/- 3.93 0.002% * 0.2039% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.274, support = 1.9, residual support = 4.97: * HA ASN 89 - HN SER 85 7.31 +/- 1.62 30.394% * 75.8348% (0.34 2.23 7.41) = 64.518% kept HA TYR 83 - HN SER 85 6.03 +/- 0.34 63.456% * 19.8770% (0.15 1.30 0.53) = 35.306% kept HA2 GLY 30 - HN SER 85 14.01 +/- 2.97 2.017% * 1.3665% (0.69 0.02 0.02) = 0.077% HA ASN 119 - HN SER 85 15.22 +/- 3.47 1.890% * 0.9684% (0.49 0.02 0.02) = 0.051% HA PRO 31 - HN SER 85 14.59 +/- 3.30 2.218% * 0.7467% (0.37 0.02 0.02) = 0.046% HA THR 61 - HN SER 85 23.82 +/- 3.60 0.024% * 1.2066% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.24 A, kept. Peak 590 (1.58, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.731, support = 0.0198, residual support = 0.0198: HB3 LYS+ 32 - HN LEU 43 9.54 +/- 2.29 27.641% * 18.5336% (0.94 0.02 0.02) = 38.086% kept HB ILE 19 - HN LEU 43 10.81 +/- 2.37 20.618% * 13.4582% (0.68 0.02 0.02) = 20.630% kept HD3 LYS+ 32 - HN LEU 43 10.09 +/- 2.96 26.373% * 9.5366% (0.48 0.02 0.02) = 18.699% kept HG3 LYS+ 60 - HN LEU 43 12.74 +/- 3.87 10.253% * 14.2270% (0.72 0.02 0.02) = 10.844% kept HD3 LYS+ 60 - HN LEU 43 12.79 +/- 3.89 11.989% * 11.0923% (0.56 0.02 0.02) = 9.886% kept HG LEU 17 - HN LEU 43 18.02 +/- 3.56 1.069% * 12.6744% (0.64 0.02 0.02) = 1.007% kept HB3 LEU 17 - HN LEU 43 17.83 +/- 3.06 0.886% * 7.3532% (0.37 0.02 0.02) = 0.485% HB3 LEU 90 - HN LEU 43 19.10 +/- 4.12 0.690% * 3.8773% (0.20 0.02 0.02) = 0.199% HG2 LYS+ 110 - HN LEU 43 23.27 +/- 2.98 0.271% * 4.3619% (0.22 0.02 0.02) = 0.088% HG3 LYS+ 110 - HN LEU 43 23.30 +/- 2.68 0.211% * 4.8854% (0.25 0.02 0.02) = 0.076% Distance limit 3.96 A violated in 18 structures by 3.40 A, eliminated. Peak unassigned. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 5.18, residual support = 50.5: * QD1 LEU 43 - HN LEU 43 3.13 +/- 0.56 100.000% *100.0000% (0.61 5.18 50.54) = 100.000% kept Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.707, support = 5.45, residual support = 50.5: O HB2 LEU 43 - HN LEU 43 3.20 +/- 0.36 45.718% * 62.7363% (0.85 10.0 5.56 50.54) = 59.020% kept * O HB3 LEU 43 - HN LEU 43 3.08 +/- 0.42 54.110% * 36.8040% (0.50 10.0 5.31 50.54) = 40.980% kept HB VAL 65 - HN LEU 43 10.59 +/- 2.42 0.092% * 0.0615% (0.83 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 43 15.80 +/- 3.56 0.015% * 0.0650% (0.88 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 14.16 +/- 3.53 0.052% * 0.0117% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LEU 43 16.73 +/- 3.98 0.007% * 0.0342% (0.46 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 23.53 +/- 4.23 0.002% * 0.0627% (0.85 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 17.46 +/- 2.38 0.002% * 0.0129% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 22.70 +/- 2.88 0.000% * 0.0564% (0.77 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 25.18 +/- 5.62 0.000% * 0.0637% (0.87 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 23.41 +/- 3.15 0.000% * 0.0600% (0.81 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 28.58 +/- 4.86 0.000% * 0.0316% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.24, support = 2.51, residual support = 10.8: * QB ALA 42 - HN LEU 43 2.77 +/- 0.32 95.566% * 20.7057% (0.22 2.53 11.03) = 93.360% kept HD3 LYS+ 44 - HN LEU 43 6.50 +/- 0.98 1.760% * 54.5206% (0.64 2.29 8.39) = 4.526% kept QG2 THR 38 - HN LEU 43 6.24 +/- 1.49 2.091% * 21.3229% (0.27 2.10 3.74) = 2.104% kept HB3 LYS+ 60 - HN LEU 43 12.33 +/- 3.68 0.216% * 0.6438% (0.87 0.02 0.02) = 0.007% HG LEU 74 - HN LEU 43 13.51 +/- 3.63 0.266% * 0.2283% (0.31 0.02 0.02) = 0.003% QB ALA 37 - HN LEU 43 9.22 +/- 1.02 0.093% * 0.2027% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 55 - HN LEU 43 16.98 +/- 2.82 0.004% * 0.6438% (0.87 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 43 20.12 +/- 4.53 0.003% * 0.6213% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 43 20.80 +/- 4.64 0.001% * 0.6339% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LEU 43 27.10 +/- 4.06 0.000% * 0.4769% (0.64 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.874, support = 0.595, residual support = 0.0199: HA ILE 48 - HN LEU 43 9.94 +/- 1.08 74.536% * 93.3437% (0.88 0.60 0.02) = 99.448% kept HD2 PRO 52 - HN LEU 43 15.59 +/- 2.39 7.787% * 2.0266% (0.57 0.02 0.02) = 0.226% HA SER 27 - HN LEU 43 14.84 +/- 2.94 12.375% * 0.9669% (0.27 0.02 0.02) = 0.171% HA ASN 89 - HN LEU 43 17.79 +/- 2.51 4.026% * 2.2583% (0.64 0.02 0.02) = 0.130% HA LYS+ 81 - HN LEU 43 22.58 +/- 3.66 1.277% * 1.4045% (0.40 0.02 0.02) = 0.026% Reference assignment not found: HA LEU 43 - HN LEU 43 Distance limit 4.81 A violated in 20 structures by 5.13 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.766, support = 0.245, residual support = 0.847: HA THR 39 - HN LEU 43 5.33 +/- 0.60 83.352% * 34.7979% (0.77 0.24 0.95) = 85.333% kept HB2 SER 69 - HN LEU 43 9.92 +/- 2.92 11.273% * 38.3420% (0.87 0.23 0.26) = 12.717% kept HA ILE 48 - HN LEU 43 9.94 +/- 1.08 3.380% * 17.9385% (0.16 0.60 0.02) = 1.784% kept HA VAL 62 - HN LEU 43 12.32 +/- 2.28 1.753% * 2.9997% (0.79 0.02 0.02) = 0.155% HA ASN 89 - HN LEU 43 17.79 +/- 2.51 0.116% * 1.2315% (0.32 0.02 0.02) = 0.004% HA VAL 80 - HN LEU 43 19.90 +/- 3.76 0.089% * 1.3751% (0.36 0.02 0.02) = 0.004% HB THR 79 - HN LEU 43 22.23 +/- 4.20 0.035% * 3.3152% (0.87 0.02 0.02) = 0.003% Reference assignment not found: HA VAL 40 - HN LEU 43 Distance limit 4.90 A violated in 2 structures by 0.35 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 596 (0.47, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 4.01, residual support = 50.4: * QD2 LEU 43 - HN LEU 43 2.93 +/- 0.55 92.437% * 92.1254% (0.88 4.03 50.54) = 99.360% kept QG2 ILE 68 - HN LEU 43 5.76 +/- 1.34 7.112% * 7.7031% (0.36 0.82 35.19) = 0.639% kept QD2 LEU 74 - HN LEU 43 11.22 +/- 3.77 0.451% * 0.1715% (0.33 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 3.68, residual support = 11.0: * T HN ALA 42 - HN LEU 43 2.58 +/- 0.18 99.971% * 99.7625% (0.67 10.00 3.68 11.03) = 100.000% kept HN ALA 37 - HN LEU 43 10.84 +/- 1.13 0.028% * 0.0792% (0.54 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 25.65 +/- 4.85 0.000% * 0.0844% (0.57 1.00 0.02 0.02) = 0.000% HN SER 124 - HN LEU 43 26.26 +/- 3.66 0.000% * 0.0739% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.21, 8.22, 120.46 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.05) kept Peak 601 (4.77, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 24 chemical-shift based assignments, quality = 0.901, support = 1.89, residual support = 4.08: O HB3 MET 118 - HN MET 118 3.13 +/- 0.50 79.264% * 99.0583% (0.90 10.0 1.89 4.08) = 99.989% kept HB3 CYS 123 - HN MET 118 11.46 +/- 3.62 3.989% * 0.0967% (0.83 1.0 0.02 0.02) = 0.005% HB3 GLN 102 - HN ASN 89 5.87 +/- 2.09 11.121% * 0.0300% (0.26 1.0 0.02 25.56) = 0.004% HG2 GLU- 18 - HN ASN 89 6.38 +/- 1.79 3.885% * 0.0230% (0.20 1.0 0.02 49.17) = 0.001% HG3 LYS+ 120 - HN MET 118 7.76 +/- 1.53 0.685% * 0.0291% (0.25 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 13.58 +/- 4.48 0.367% * 0.0293% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN MET 118 12.00 +/- 2.14 0.071% * 0.0991% (0.85 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN ASN 89 11.06 +/- 2.43 0.144% * 0.0317% (0.27 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ASN 89 9.91 +/- 1.22 0.217% * 0.0079% (0.07 1.0 0.02 1.06) = 0.000% HB3 ARG+ 84 - HN MET 118 13.33 +/- 2.77 0.064% * 0.0261% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ASN 89 12.51 +/- 3.50 0.150% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN MET 118 14.65 +/- 1.98 0.013% * 0.0760% (0.65 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN MET 118 21.96 +/- 6.18 0.003% * 0.0551% (0.47 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASN 89 17.22 +/- 3.56 0.006% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ASN 89 15.28 +/- 2.48 0.011% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN MET 118 30.60 +/- 8.00 0.000% * 0.1011% (0.87 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN MET 118 28.56 +/- 6.69 0.001% * 0.0593% (0.51 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 89 19.96 +/- 3.27 0.003% * 0.0130% (0.11 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN MET 118 22.05 +/- 3.20 0.001% * 0.0291% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASN 89 24.15 +/- 5.20 0.002% * 0.0180% (0.15 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN MET 118 27.63 +/- 4.93 0.001% * 0.0431% (0.37 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 89 26.23 +/- 5.68 0.001% * 0.0306% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN MET 118 31.28 +/- 4.28 0.000% * 0.0839% (0.72 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASN 89 25.77 +/- 3.02 0.000% * 0.0254% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 28 chemical-shift based assignments, quality = 0.142, support = 5.18, residual support = 36.4: O HA ASN 89 - HN ASN 89 2.47 +/- 0.28 98.287% * 93.7251% (0.14 10.0 5.18 36.37) = 99.995% kept HA LYS+ 110 - HN MET 118 10.39 +/- 3.37 0.416% * 0.6496% (0.98 1.0 0.02 0.32) = 0.003% HA GLU- 18 - HN ASN 89 6.51 +/- 1.87 1.013% * 0.0728% (0.11 1.0 0.02 49.17) = 0.001% HA GLU- 109 - HN MET 118 12.67 +/- 3.88 0.121% * 0.5248% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN MET 118 11.83 +/- 1.61 0.016% * 0.6124% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN ASN 89 11.40 +/- 2.41 0.037% * 0.0994% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN MET 118 13.47 +/- 3.99 0.021% * 0.1148% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 89 10.40 +/- 1.87 0.046% * 0.0334% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN MET 118 15.24 +/- 2.23 0.003% * 0.4759% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 14.00 +/- 2.85 0.016% * 0.0803% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN MET 118 16.81 +/- 3.20 0.002% * 0.3448% (0.52 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 13.04 +/- 2.11 0.008% * 0.0528% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN MET 118 18.74 +/- 3.12 0.001% * 0.2184% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 14.48 +/- 2.63 0.008% * 0.0176% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN MET 118 30.69 +/- 7.82 0.000% * 0.3975% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASN 89 18.82 +/- 3.16 0.002% * 0.0194% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 21.32 +/- 3.12 0.000% * 0.0983% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN MET 118 29.19 +/- 3.39 0.000% * 0.6539% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 22.43 +/- 2.94 0.000% * 0.1001% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN MET 118 28.80 +/- 3.43 0.000% * 0.6424% (0.97 1.0 0.02 0.02) = 0.000% HA SER 49 - HN MET 118 28.91 +/- 4.00 0.000% * 0.4502% (0.68 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN MET 118 27.77 +/- 6.85 0.000% * 0.1297% (0.20 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 22.53 +/- 3.08 0.000% * 0.0689% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 26.27 +/- 5.31 0.000% * 0.0608% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 118 26.11 +/- 3.07 0.000% * 0.1266% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 118 30.94 +/- 4.52 0.000% * 0.1822% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 22.00 +/- 4.78 0.000% * 0.0198% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 89 24.54 +/- 3.55 0.000% * 0.0279% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.83) kept Peak 612 (1.34, 8.24, 120.21 ppm): 14 chemical-shift based assignments, quality = 0.083, support = 1.01, residual support = 47.4: QB ALA 103 - HN ASN 89 4.13 +/- 1.75 51.947% * 12.0276% (0.04 1.27 60.59) = 51.129% kept HB2 LEU 17 - HN ASN 89 4.89 +/- 1.62 28.332% * 14.2072% (0.15 0.43 47.57) = 32.939% kept QB ALA 91 - HN ASN 89 6.26 +/- 0.83 7.843% * 17.6363% (0.04 1.86 6.56) = 11.318% kept QB ALA 103 - HN MET 118 8.84 +/- 2.70 2.354% * 14.4258% (0.28 0.23 0.02) = 2.779% kept HG LEU 74 - HN ASN 89 9.01 +/- 1.89 0.783% * 12.5538% (0.09 0.61 4.82) = 0.805% kept HG13 ILE 19 - HN ASN 89 9.84 +/- 1.86 0.464% * 12.4761% (0.07 0.75 12.38) = 0.474% QB ALA 91 - HN MET 118 13.11 +/- 2.76 2.649% * 1.2418% (0.28 0.02 0.02) = 0.269% HG3 LYS+ 20 - HN ASN 89 10.33 +/- 2.40 5.282% * 0.5224% (0.12 0.02 1.86) = 0.226% HB2 LEU 17 - HN MET 118 13.64 +/- 2.48 0.090% * 4.3103% (0.96 0.02 0.02) = 0.032% HG3 ARG+ 22 - HN MET 118 19.20 +/- 5.29 0.082% * 2.0024% (0.44 0.02 0.02) = 0.013% HG3 LYS+ 20 - HN MET 118 17.45 +/- 2.48 0.027% * 3.4133% (0.76 0.02 0.02) = 0.008% HG LEU 74 - HN MET 118 17.10 +/- 2.61 0.018% * 2.7025% (0.60 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN ASN 89 14.60 +/- 2.99 0.121% * 0.3064% (0.07 0.02 0.02) = 0.003% HG13 ILE 19 - HN MET 118 18.60 +/- 2.32 0.007% * 2.1740% (0.48 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 1 structures by 0.08 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 30 chemical-shift based assignments, quality = 0.253, support = 2.06, residual support = 9.82: HG3 MET 118 - HN MET 118 4.00 +/- 0.76 55.963% * 48.7668% (0.28 2.13 4.08) = 85.718% kept HB3 PRO 104 - HN ASN 89 5.57 +/- 1.25 15.081% * 14.3496% (0.11 1.55 53.28) = 6.797% kept HG2 GLN 102 - HN ASN 89 6.95 +/- 2.41 11.204% * 11.0999% (0.06 2.22 25.56) = 3.906% kept HG3 GLU- 18 - HN ASN 89 6.83 +/- 2.01 9.214% * 11.9258% (0.12 1.18 49.17) = 3.451% kept HG3 MET 126 - HN ASN 89 12.69 +/- 6.64 1.992% * 0.3263% (0.20 0.02 0.02) = 0.020% HB2 LYS+ 113 - HN MET 118 10.81 +/- 1.97 0.437% * 1.4806% (0.90 0.02 0.02) = 0.020% HB2 LYS+ 113 - HN ASN 89 9.58 +/- 2.72 1.378% * 0.4484% (0.27 0.02 0.02) = 0.019% HG2 MET 126 - HN ASN 89 13.29 +/- 6.48 1.202% * 0.4148% (0.25 0.02 0.02) = 0.016% HG3 GLU- 109 - HN MET 118 12.81 +/- 3.90 0.518% * 0.9599% (0.58 0.02 0.02) = 0.016% HB3 PRO 104 - HN MET 118 10.73 +/- 3.03 0.723% * 0.6100% (0.37 0.02 0.02) = 0.014% HG3 GLU- 109 - HN ASN 89 14.72 +/- 2.96 0.850% * 0.2907% (0.18 0.02 0.02) = 0.008% HB3 GLU- 75 - HN MET 118 19.45 +/- 4.15 0.467% * 0.2627% (0.16 0.02 0.02) = 0.004% HG3 GLU- 107 - HN MET 118 12.78 +/- 3.53 0.112% * 0.7223% (0.44 0.02 0.02) = 0.003% HG2 MET 126 - HN MET 118 15.26 +/- 3.46 0.047% * 1.3698% (0.83 0.02 0.02) = 0.002% HG3 MET 126 - HN MET 118 15.06 +/- 3.37 0.042% * 1.0775% (0.65 0.02 0.02) = 0.001% HG3 MET 118 - HN ASN 89 11.23 +/- 2.69 0.260% * 0.1387% (0.08 0.02 0.02) = 0.001% HG2 GLN 102 - HN MET 118 12.69 +/- 2.47 0.093% * 0.3304% (0.20 0.02 0.02) = 0.001% HG3 GLU- 107 - HN ASN 89 13.80 +/- 2.29 0.130% * 0.2187% (0.13 0.02 0.02) = 0.001% HG3 GLU- 18 - HN MET 118 14.96 +/- 2.03 0.029% * 0.6653% (0.40 0.02 0.02) = 0.001% HB2 ASP- 82 - HN MET 118 17.66 +/- 2.85 0.036% * 0.3700% (0.22 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 89 12.38 +/- 2.21 0.122% * 0.0795% (0.05 0.02 0.02) = 0.000% HB2 ASP- 82 - HN ASN 89 13.11 +/- 1.39 0.074% * 0.1120% (0.07 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 89 21.75 +/- 4.56 0.009% * 0.2364% (0.14 0.02 0.02) = 0.000% HG3 GLU- 54 - HN MET 118 30.80 +/- 8.29 0.001% * 1.4545% (0.88 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 21.46 +/- 4.28 0.007% * 0.1483% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN MET 118 27.05 +/- 6.20 0.002% * 0.4897% (0.30 0.02 0.02) = 0.000% HG3 GLU- 54 - HN ASN 89 26.55 +/- 6.08 0.002% * 0.4405% (0.27 0.02 0.02) = 0.000% HB2 GLU- 50 - HN MET 118 27.99 +/- 4.85 0.001% * 0.7807% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN MET 118 31.13 +/- 6.54 0.001% * 0.3304% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 89 26.33 +/- 4.44 0.002% * 0.1000% (0.06 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 614 (7.71, 8.24, 120.21 ppm): 2 chemical-shift based assignments, quality = 0.232, support = 0.02, residual support = 0.02: HN ALA 42 - HN MET 118 28.62 +/- 3.36 16.015% * 86.7278% (0.37 0.02 0.02) = 55.477% kept HN ALA 42 - HN ASN 89 21.00 +/- 2.85 83.985% * 13.2722% (0.06 0.02 0.02) = 44.523% kept Distance limit 5.50 A violated in 20 structures by 14.84 A, eliminated. Peak unassigned. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 624 (4.77, 8.26, 120.02 ppm): 12 chemical-shift based assignments, quality = 0.167, support = 4.61, residual support = 30.4: O HA ASN 89 - HN ASN 89 2.47 +/- 0.28 64.068% * 69.3669% (0.19 10.0 5.18 36.37) = 81.550% kept O HA MET 118 - HN MET 118 2.77 +/- 0.16 34.121% * 29.4612% (0.08 10.0 2.07 4.08) = 18.446% kept HA PRO 116 - HN MET 118 5.31 +/- 0.99 1.208% * 0.0950% (0.26 1.0 0.02 0.02) = 0.002% HA LYS+ 113 - HN ASN 89 9.39 +/- 2.43 0.125% * 0.1804% (0.49 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN MET 118 7.54 +/- 1.34 0.159% * 0.1039% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 113 - HN MET 118 9.93 +/- 1.90 0.215% * 0.0728% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN ASN 89 9.42 +/- 1.70 0.052% * 0.2356% (0.63 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN ASN 89 11.08 +/- 1.77 0.015% * 0.2574% (0.69 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ASN 89 11.55 +/- 2.56 0.027% * 0.0730% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN MET 118 11.83 +/- 1.61 0.009% * 0.0280% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 89 19.27 +/- 2.84 0.001% * 0.0896% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN MET 118 27.03 +/- 3.69 0.000% * 0.0361% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 625 (8.06, 8.26, 120.16 ppm): 4 chemical-shift based assignments, quality = 0.213, support = 0.02, residual support = 0.0652: HN CYS 121 - HN MET 118 5.20 +/- 2.19 80.760% * 19.5620% (0.21 0.02 0.02) = 79.071% kept HN LYS+ 110 - HN MET 118 10.77 +/- 3.84 15.398% * 19.5620% (0.21 0.02 0.32) = 15.076% kept HN CYS 121 - HN ASN 89 11.14 +/- 3.19 2.926% * 30.4380% (0.32 0.02 0.02) = 4.458% kept HN LYS+ 110 - HN ASN 89 11.92 +/- 2.30 0.916% * 30.4380% (0.32 0.02 0.02) = 1.395% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 626 (0.95, 8.74, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 4.84, residual support = 47.1: * QG2 VAL 62 - HN VAL 62 2.23 +/- 0.39 98.742% * 61.6303% (0.77 4.85 47.17) = 99.299% kept HG3 LYS+ 63 - HN VAL 62 5.93 +/- 1.24 1.163% * 36.9248% (0.77 2.94 33.89) = 0.700% kept QG2 ILE 29 - HN VAL 62 9.47 +/- 2.40 0.054% * 0.2565% (0.78 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 62 11.55 +/- 2.72 0.024% * 0.2514% (0.77 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 62 14.04 +/- 2.73 0.004% * 0.2565% (0.78 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 62 18.92 +/- 4.06 0.004% * 0.1772% (0.54 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 62 14.50 +/- 4.57 0.007% * 0.0640% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 62 21.45 +/- 4.56 0.001% * 0.1960% (0.60 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 62 19.76 +/- 2.76 0.000% * 0.1862% (0.57 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 17.70 +/- 2.96 0.001% * 0.0571% (0.17 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.51) kept Peak 628 (4.35, 8.74, 120.07 ppm): 11 chemical-shift based assignments, quality = 0.532, support = 5.47, residual support = 31.2: * HB THR 61 - HN VAL 62 4.04 +/- 0.30 84.204% * 77.0996% (0.54 5.52 31.74) = 98.376% kept HA LYS+ 60 - HN VAL 62 6.60 +/- 0.39 5.079% * 20.3943% (0.29 2.67 0.15) = 1.570% kept HA1 GLY 26 - HN VAL 62 12.52 +/- 4.18 4.997% * 0.4058% (0.78 0.02 0.02) = 0.031% HA2 GLY 26 - HN VAL 62 12.07 +/- 4.06 4.290% * 0.3257% (0.63 0.02 0.02) = 0.021% HA ASN 57 - HN VAL 62 10.61 +/- 2.32 1.369% * 0.1131% (0.22 0.02 0.02) = 0.002% HA THR 38 - HN VAL 62 18.92 +/- 3.01 0.025% * 0.1980% (0.38 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 62 20.80 +/- 3.20 0.010% * 0.4028% (0.77 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 62 21.10 +/- 3.56 0.014% * 0.2467% (0.47 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 22.58 +/- 3.20 0.005% * 0.3239% (0.62 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 62 21.75 +/- 3.16 0.007% * 0.1255% (0.24 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 62 29.57 +/- 4.73 0.001% * 0.3648% (0.70 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 13 chemical-shift based assignments, quality = 0.754, support = 4.38, residual support = 47.2: * O HB VAL 62 - HN VAL 62 2.86 +/- 0.57 94.078% * 99.3827% (0.75 10.0 4.38 47.17) = 99.997% kept HG3 ARG+ 53 - HN VAL 62 11.37 +/- 5.07 2.540% * 0.0386% (0.29 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 62 9.42 +/- 3.60 1.872% * 0.0501% (0.38 1.0 0.02 5.36) = 0.001% HB2 GLU- 45 - HN VAL 62 10.12 +/- 3.45 0.611% * 0.1009% (0.77 1.0 0.02 5.36) = 0.001% HB2 LYS+ 44 - HN VAL 62 9.91 +/- 2.63 0.886% * 0.0286% (0.22 1.0 0.02 1.27) = 0.000% HB3 PRO 31 - HN VAL 62 16.37 +/- 3.11 0.007% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 62 22.09 +/- 4.22 0.002% * 0.0716% (0.54 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 25.36 +/- 5.27 0.001% * 0.0825% (0.63 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 25.42 +/- 3.63 0.000% * 0.0994% (0.75 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 28.62 +/- 5.69 0.000% * 0.0666% (0.51 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 62 24.57 +/- 6.19 0.001% * 0.0204% (0.15 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 62 25.14 +/- 6.19 0.001% * 0.0159% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 26.54 +/- 4.95 0.000% * 0.0139% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 3.65, residual support = 31.7: * O HA THR 61 - HN VAL 62 2.44 +/- 0.18 99.995% * 99.7604% (0.77 10.0 3.65 31.74) = 100.000% kept HA2 GLY 30 - HN VAL 62 14.66 +/- 2.68 0.004% * 0.0224% (0.17 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 23.88 +/- 4.73 0.001% * 0.0570% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 22.58 +/- 3.20 0.000% * 0.0359% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 62 31.30 +/- 5.58 0.000% * 0.0952% (0.74 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 23.52 +/- 3.60 0.000% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 30.90 +/- 5.64 0.000% * 0.0136% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 7.0, residual support = 33.9: * T HN LYS+ 63 - HN VAL 62 2.67 +/- 0.24 99.942% * 99.2436% (0.74 10.00 7.00 33.89) = 100.000% kept T HN LYS+ 55 - HN VAL 62 11.45 +/- 2.53 0.057% * 0.7207% (0.54 10.00 0.02 0.24) = 0.000% HN ALA 93 - HN VAL 62 23.37 +/- 3.50 0.000% * 0.0358% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 5.01, residual support = 31.7: * QG2 THR 61 - HN VAL 62 2.65 +/- 0.60 99.937% * 98.6645% (0.78 5.01 31.74) = 100.000% kept QG2 THR 96 - HN VAL 62 16.59 +/- 3.74 0.009% * 0.2710% (0.54 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 62 18.92 +/- 4.06 0.005% * 0.3926% (0.78 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 62 16.04 +/- 4.03 0.021% * 0.0878% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 62 15.94 +/- 3.62 0.013% * 0.0878% (0.17 0.02 0.02) = 0.000% QG2 THR 95 - HN VAL 62 16.38 +/- 3.34 0.013% * 0.0878% (0.17 0.02 0.02) = 0.000% QG2 THR 79 - HN VAL 62 22.89 +/- 4.85 0.002% * 0.2865% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 62 27.49 +/- 6.24 0.000% * 0.1218% (0.24 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 7 chemical-shift based assignments, quality = 0.625, support = 4.26, residual support = 47.2: * O HA VAL 62 - HN VAL 62 2.78 +/- 0.07 98.805% * 99.5290% (0.63 10.0 4.26 47.17) = 100.000% kept HA ILE 48 - HN VAL 62 7.74 +/- 2.33 1.182% * 0.0214% (0.13 1.0 0.02 21.27) = 0.000% HA THR 39 - HN VAL 62 16.43 +/- 3.34 0.008% * 0.1176% (0.74 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 62 17.53 +/- 3.12 0.004% * 0.1243% (0.78 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 62 27.36 +/- 5.74 0.000% * 0.1240% (0.78 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 22.58 +/- 3.20 0.001% * 0.0453% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 24.91 +/- 4.61 0.000% * 0.0384% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 635 (8.02, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 2.66, residual support = 36.4: * O HB3 ASN 89 - HN ASN 89 3.45 +/- 0.48 99.190% * 99.5608% (0.98 10.0 2.66 36.37) = 99.999% kept HB2 ASN 119 - HN ASN 89 13.51 +/- 3.46 0.716% * 0.0942% (0.93 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASN 89 14.53 +/- 2.59 0.045% * 0.0564% (0.56 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 15.51 +/- 2.49 0.031% * 0.0374% (0.37 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 21.46 +/- 4.28 0.007% * 0.0887% (0.87 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 22.01 +/- 4.40 0.006% * 0.0684% (0.67 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 89 23.94 +/- 5.02 0.004% * 0.0942% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 640 (1.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 642 (4.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 643 (4.69, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN MET 118 - HN MET 118 Peak unassigned. Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 3.15, residual support = 18.6: * QG1 VAL 80 - HN VAL 80 2.92 +/- 0.75 99.008% * 94.8713% (0.98 3.15 18.61) = 99.997% kept QG2 VAL 125 - HN VAL 80 19.85 +/- 6.00 0.234% * 0.5038% (0.82 0.02 0.02) = 0.001% QG2 ILE 100 - HN VAL 80 12.68 +/- 4.32 0.261% * 0.1504% (0.24 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 80 13.85 +/- 3.48 0.069% * 0.4830% (0.78 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 80 11.16 +/- 2.03 0.093% * 0.3200% (0.52 0.02 0.62) = 0.000% QD1 LEU 90 - HN VAL 80 13.13 +/- 3.08 0.192% * 0.1343% (0.22 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 80 17.00 +/- 4.00 0.061% * 0.4143% (0.67 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 80 18.94 +/- 4.60 0.029% * 0.4830% (0.78 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 80 14.26 +/- 1.52 0.021% * 0.3902% (0.63 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 80 18.01 +/- 4.45 0.010% * 0.5821% (0.95 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 80 19.42 +/- 4.68 0.005% * 0.5232% (0.85 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 80 19.40 +/- 4.45 0.005% * 0.4610% (0.75 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 80 18.89 +/- 4.04 0.006% * 0.3174% (0.52 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 80 18.73 +/- 3.58 0.004% * 0.3659% (0.59 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 3.37, residual support = 18.6: * O HB VAL 80 - HN VAL 80 2.89 +/- 0.55 99.361% * 99.7391% (0.97 10.0 3.37 18.61) = 100.000% kept HG3 GLU- 75 - HN VAL 80 8.92 +/- 1.82 0.611% * 0.0570% (0.55 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 15.19 +/- 3.48 0.024% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 80 19.39 +/- 3.27 0.002% * 0.0251% (0.24 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 25.66 +/- 5.71 0.001% * 0.0417% (0.41 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 80 28.47 +/- 5.51 0.000% * 0.0873% (0.85 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 30.51 +/- 5.08 0.000% * 0.0343% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 0.609, residual support = 0.31: HA ASN 76 - HN VAL 80 6.29 +/- 2.49 62.758% * 39.4208% (0.95 0.53 0.40) = 60.594% kept HA SER 77 - HN VAL 80 7.23 +/- 1.25 29.482% * 54.4020% (0.95 0.73 0.18) = 39.283% kept HA VAL 73 - HN VAL 80 11.93 +/- 2.56 5.644% * 0.7104% (0.45 0.02 0.02) = 0.098% * HA ALA 103 - HN VAL 80 14.63 +/- 3.81 1.198% * 0.3839% (0.24 0.02 0.02) = 0.011% HA ASN 89 - HN VAL 80 14.03 +/- 2.20 0.330% * 0.9423% (0.60 0.02 0.02) = 0.008% HA PRO 86 - HN VAL 80 12.90 +/- 1.63 0.450% * 0.2696% (0.17 0.02 0.02) = 0.003% HA CYS 123 - HN VAL 80 22.18 +/- 5.47 0.055% * 1.5362% (0.98 0.02 0.02) = 0.002% HB THR 46 - HN VAL 80 23.32 +/- 4.97 0.021% * 0.9960% (0.63 0.02 0.02) = 0.001% HA LYS+ 32 - HN VAL 80 19.32 +/- 3.99 0.057% * 0.3428% (0.22 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 80 29.52 +/- 4.84 0.004% * 0.9960% (0.63 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.33 A violated in 6 structures by 0.66 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 661 (3.43, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.378, support = 3.39, residual support = 17.7: * O HA VAL 80 - HN VAL 80 2.80 +/- 0.05 84.748% * 70.8429% (0.33 10.0 3.44 18.61) = 93.261% kept HB THR 79 - HN VAL 80 3.87 +/- 0.45 15.238% * 28.4725% (0.98 1.0 2.74 4.95) = 6.739% kept HA ASN 89 - HN VAL 80 14.03 +/- 2.20 0.009% * 0.0760% (0.36 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 80 17.77 +/- 3.31 0.003% * 0.2072% (0.98 1.0 0.02 0.02) = 0.000% HA THR 39 - HN VAL 80 22.96 +/- 5.03 0.002% * 0.1917% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN VAL 80 25.97 +/- 4.58 0.000% * 0.1735% (0.82 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 24.20 +/- 3.94 0.000% * 0.0362% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 2.39, residual support = 4.95: * QG2 THR 79 - HN VAL 80 3.69 +/- 0.70 99.331% * 97.9294% (0.93 2.39 4.95) = 99.994% kept HG LEU 74 - HN VAL 80 11.16 +/- 2.03 0.551% * 0.8540% (0.96 0.02 0.62) = 0.005% QG2 THR 95 - HN VAL 80 15.20 +/- 2.51 0.104% * 0.7251% (0.82 0.02 0.02) = 0.001% QG2 THR 61 - HN VAL 80 22.14 +/- 5.25 0.014% * 0.4915% (0.55 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 9 chemical-shift based assignments, quality = 0.961, support = 4.66, residual support = 22.1: * T HN LYS+ 81 - HN VAL 80 2.60 +/- 0.17 99.903% * 98.7801% (0.96 10.00 4.66 22.06) = 100.000% kept T HN THR 106 - HN VAL 80 17.61 +/- 4.23 0.007% * 0.7318% (0.71 10.00 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 14.84 +/- 3.08 0.066% * 0.0280% (0.27 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 15.96 +/- 4.17 0.015% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 16.19 +/- 3.32 0.004% * 0.0652% (0.63 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 80 20.50 +/- 4.27 0.002% * 0.0988% (0.96 1.00 0.02 0.02) = 0.000% HN MET 118 - HN VAL 80 18.68 +/- 3.00 0.002% * 0.0973% (0.95 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 27.20 +/- 5.86 0.000% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 24.60 +/- 3.83 0.000% * 0.0807% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN SER 69 Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.266, support = 0.832, residual support = 1.15: HG LEU 67 - HN SER 69 6.23 +/- 1.41 40.636% * 33.6322% (0.13 1.23 1.97) = 58.076% kept QD1 ILE 19 - HN SER 69 7.54 +/- 2.62 25.343% * 24.2302% (0.42 0.27 0.02) = 26.093% kept HG12 ILE 19 - HN SER 69 9.43 +/- 3.22 8.782% * 36.5081% (0.51 0.34 0.02) = 13.625% kept QG2 VAL 94 - HN SER 69 7.21 +/- 2.29 23.743% * 2.0219% (0.48 0.02 0.02) = 2.040% kept QG1 VAL 62 - HN SER 69 13.81 +/- 2.71 1.207% * 3.1254% (0.75 0.02 0.02) = 0.160% HG2 PRO 59 - HN SER 69 16.32 +/- 4.12 0.288% * 0.4822% (0.12 0.02 0.02) = 0.006% Distance limit 4.40 A violated in 9 structures by 0.68 A, kept. Peak 667 (3.70, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.618, support = 0.02, residual support = 0.02: HA ILE 48 - HN SER 69 13.72 +/- 1.67 38.940% * 36.6138% (0.74 0.02 0.02) = 55.094% kept HA ASN 89 - HN SER 69 14.76 +/- 3.25 32.933% * 26.7690% (0.54 0.02 0.02) = 34.066% kept HA SER 27 - HN SER 69 16.50 +/- 2.99 16.945% * 7.2954% (0.15 0.02 0.02) = 4.777% kept HD2 PRO 52 - HN SER 69 20.03 +/- 2.48 4.523% * 17.9438% (0.36 0.02 0.02) = 3.136% kept HA LYS+ 81 - HN SER 69 19.11 +/- 3.48 6.659% * 11.3781% (0.23 0.02 0.02) = 2.928% kept Distance limit 4.92 A violated in 20 structures by 6.27 A, eliminated. Peak unassigned. Peak 668 (0.91, 8.80, 119.98 ppm): 12 chemical-shift based assignments, quality = 0.662, support = 2.94, residual support = 8.37: * HG13 ILE 68 - HN SER 69 4.36 +/- 0.85 63.385% * 63.3524% (0.67 3.22 9.52) = 84.947% kept QD1 LEU 67 - HN SER 69 5.55 +/- 1.21 24.975% * 26.6146% (0.62 1.45 1.97) = 14.061% kept QG2 VAL 73 - HN SER 69 8.32 +/- 1.83 5.778% * 7.8394% (0.65 0.41 0.02) = 0.958% kept QG2 VAL 99 - HN SER 69 11.26 +/- 2.84 1.866% * 0.3664% (0.62 0.02 0.02) = 0.014% HG LEU 74 - HN SER 69 10.93 +/- 3.05 1.040% * 0.2604% (0.44 0.02 0.02) = 0.006% QD1 LEU 17 - HN SER 69 12.88 +/- 3.11 1.468% * 0.1496% (0.25 0.02 0.02) = 0.005% QG1 VAL 47 - HN SER 69 10.52 +/- 2.18 0.648% * 0.3353% (0.57 0.02 0.02) = 0.005% QG2 VAL 87 - HN SER 69 16.66 +/- 4.05 0.261% * 0.3805% (0.65 0.02 0.02) = 0.002% QG1 VAL 80 - HN SER 69 14.67 +/- 2.92 0.365% * 0.1496% (0.25 0.02 0.02) = 0.001% QG2 VAL 105 - HN SER 69 16.26 +/- 2.67 0.136% * 0.3186% (0.54 0.02 0.02) = 0.001% QG1 VAL 105 - HN SER 69 17.31 +/- 2.61 0.054% * 0.1354% (0.23 0.02 0.02) = 0.000% QG1 VAL 122 - HN SER 69 20.35 +/- 3.40 0.024% * 0.0977% (0.17 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.236, residual support = 0.343: T HN LYS+ 72 - HN SER 69 6.72 +/- 2.24 100.000% *100.0000% (0.72 10.00 0.24 0.34) = 100.000% kept Distance limit 5.26 A violated in 11 structures by 1.84 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 670 (3.50, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 1.53, residual support = 1.53: * O HB3 SER 69 - HN SER 69 2.97 +/- 0.45 99.628% * 99.7767% (0.75 10.0 1.53 1.53) = 100.000% kept HA1 GLY 30 - HN SER 69 10.20 +/- 3.66 0.326% * 0.1134% (0.65 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 69 13.72 +/- 1.67 0.025% * 0.0510% (0.29 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 69 14.76 +/- 3.25 0.021% * 0.0588% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.45, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.744, support = 2.48, residual support = 9.3: * QG2 ILE 68 - HN SER 69 3.16 +/- 0.68 82.503% * 58.3880% (0.75 2.50 9.52) = 97.687% kept QD2 LEU 74 - HN SER 69 9.12 +/- 3.07 2.463% * 40.6928% (0.74 1.75 0.02) = 2.033% kept QD2 LEU 43 - HN SER 69 5.75 +/- 2.16 15.034% * 0.9191% (0.31 0.10 0.26) = 0.280% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 3.93, residual support = 20.4: * O HB3 LYS+ 63 - HN LYS+ 63 3.09 +/- 0.47 99.184% * 99.0896% (0.76 10.0 3.93 20.40) = 99.999% kept HB3 ARG+ 53 - HN LYS+ 63 12.41 +/- 4.44 0.615% * 0.1227% (0.94 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN LYS+ 63 10.79 +/- 2.61 0.181% * 0.0487% (0.37 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 63 16.28 +/- 2.90 0.012% * 0.1163% (0.89 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 63 22.66 +/- 3.02 0.001% * 0.1227% (0.94 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 63 21.43 +/- 3.40 0.003% * 0.0442% (0.34 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 63 24.57 +/- 5.75 0.002% * 0.0734% (0.56 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 63 27.78 +/- 4.47 0.000% * 0.1197% (0.92 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 26.49 +/- 4.03 0.001% * 0.0581% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 29.78 +/- 5.08 0.001% * 0.0682% (0.52 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 63 30.28 +/- 4.80 0.000% * 0.0734% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 63 30.59 +/- 5.09 0.000% * 0.0631% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.995, support = 3.93, residual support = 20.4: * O HA LYS+ 63 - HN LYS+ 63 2.65 +/- 0.22 99.630% * 99.6704% (1.00 10.0 3.93 20.40) = 100.000% kept HB2 SER 49 - HN LYS+ 63 10.07 +/- 3.66 0.326% * 0.0724% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 63 10.88 +/- 2.04 0.041% * 0.0780% (0.78 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 63 23.15 +/- 6.14 0.002% * 0.0233% (0.23 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 63 23.37 +/- 2.86 0.000% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 63 20.03 +/- 2.18 0.001% * 0.0410% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 25.48 +/- 4.69 0.000% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 5.22, residual support = 20.7: * T HN GLU- 64 - HN LYS+ 63 3.01 +/- 0.58 99.998% * 99.9786% (0.92 10.00 5.22 20.71) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 21.49 +/- 4.78 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 4.42, residual support = 29.0: * QG2 VAL 62 - HN LYS+ 63 3.53 +/- 0.77 50.771% * 61.9929% (0.94 5.26 33.89) = 63.760% kept HG3 LYS+ 63 - HN LYS+ 63 3.60 +/- 1.04 48.718% * 36.7195% (1.00 2.95 20.40) = 36.239% kept QG2 ILE 29 - HN LYS+ 63 10.23 +/- 2.74 0.218% * 0.2443% (0.98 0.02 0.02) = 0.001% HG12 ILE 29 - HN LYS+ 63 12.47 +/- 3.05 0.066% * 0.2301% (0.92 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 63 19.47 +/- 4.37 0.040% * 0.1743% (0.70 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 63 14.97 +/- 4.64 0.155% * 0.0437% (0.17 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 63 14.28 +/- 2.00 0.019% * 0.2443% (0.98 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 63 22.09 +/- 4.44 0.006% * 0.1612% (0.64 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 63 20.41 +/- 2.69 0.003% * 0.1512% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 63 18.10 +/- 2.54 0.005% * 0.0385% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.602, support = 3.76, residual support = 6.71: * HB THR 61 - HN LYS+ 63 4.33 +/- 0.38 89.612% * 76.5181% (0.60 3.79 6.78) = 98.902% kept HA LYS+ 60 - HN LYS+ 63 7.60 +/- 0.72 3.812% * 19.0972% (0.45 1.28 0.02) = 1.050% kept HA1 GLY 26 - HN LYS+ 63 13.58 +/- 4.27 3.214% * 0.6647% (0.99 0.02 0.02) = 0.031% HA2 GLY 26 - HN LYS+ 63 13.16 +/- 4.10 1.426% * 0.5779% (0.86 0.02 0.02) = 0.012% HA ASN 57 - HN LYS+ 63 11.20 +/- 2.67 1.341% * 0.2272% (0.34 0.02 0.02) = 0.004% HA TRP 51 - HN LYS+ 63 11.90 +/- 2.79 0.531% * 0.1167% (0.17 0.02 0.02) = 0.001% HA THR 38 - HN LYS+ 63 19.21 +/- 2.55 0.024% * 0.3772% (0.56 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 63 21.23 +/- 2.90 0.013% * 0.6615% (0.99 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 63 21.59 +/- 3.48 0.014% * 0.3505% (0.52 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 63 23.37 +/- 2.86 0.005% * 0.5288% (0.79 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 63 21.97 +/- 2.62 0.008% * 0.2500% (0.37 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 63 30.43 +/- 4.30 0.001% * 0.6302% (0.94 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.925, support = 5.59, residual support = 33.6: * HB VAL 62 - HN LYS+ 63 3.50 +/- 0.62 75.790% * 89.0335% (0.94 5.67 33.89) = 97.631% kept HG2 GLU- 64 - HN LYS+ 63 4.88 +/- 1.12 19.607% * 8.3031% (0.25 2.01 20.71) = 2.355% kept HB3 GLU- 45 - HN LYS+ 63 9.88 +/- 3.34 1.990% * 0.2772% (0.83 0.02 0.44) = 0.008% HB2 GLU- 45 - HN LYS+ 63 10.63 +/- 3.25 0.663% * 0.2410% (0.72 0.02 0.44) = 0.002% HB2 LYS+ 44 - HN LYS+ 63 10.30 +/- 2.94 0.756% * 0.2013% (0.60 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN LYS+ 63 12.37 +/- 4.69 1.158% * 0.0449% (0.13 0.02 0.02) = 0.001% HB3 PRO 31 - HN LYS+ 63 17.06 +/- 3.02 0.019% * 0.2013% (0.60 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 63 25.94 +/- 5.59 0.004% * 0.1364% (0.41 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 63 25.36 +/- 5.58 0.004% * 0.1615% (0.48 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 63 22.42 +/- 4.33 0.003% * 0.1995% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 63 26.14 +/- 4.67 0.001% * 0.3311% (0.99 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 63 26.16 +/- 3.49 0.001% * 0.3139% (0.94 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 63 29.44 +/- 5.28 0.001% * 0.3139% (0.94 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 63 22.17 +/- 3.27 0.002% * 0.0657% (0.20 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 63 25.48 +/- 4.93 0.002% * 0.0512% (0.15 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 63 27.23 +/- 4.55 0.001% * 0.1245% (0.37 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.891, support = 0.0198, residual support = 0.0198: HB3 LYS+ 60 - HN LYS+ 63 7.78 +/- 1.13 53.998% * 16.7083% (1.00 0.02 0.02) = 66.824% kept HD3 LYS+ 44 - HN LYS+ 63 11.18 +/- 3.50 21.687% * 10.1341% (0.60 0.02 0.02) = 16.278% kept HG3 LYS+ 55 - HN LYS+ 63 11.86 +/- 2.37 11.630% * 15.4237% (0.92 0.02 0.02) = 13.286% kept QB ALA 42 - HN LYS+ 63 11.70 +/- 2.31 8.921% * 2.9261% (0.17 0.02 0.02) = 1.933% kept HG LEU 74 - HN LYS+ 63 19.47 +/- 4.37 1.918% * 5.6888% (0.34 0.02 0.02) = 0.808% kept HD3 LYS+ 113 - HN LYS+ 63 23.93 +/- 5.66 0.330% * 14.9845% (0.89 0.02 0.02) = 0.366% QG2 THR 38 - HN LYS+ 63 15.95 +/- 2.10 1.054% * 3.7199% (0.22 0.02 0.02) = 0.290% QB ALA 37 - HN LYS+ 63 18.72 +/- 2.44 0.353% * 3.7199% (0.22 0.02 0.02) = 0.097% HG LEU 90 - HN LYS+ 63 26.01 +/- 4.05 0.072% * 16.5605% (0.99 0.02 0.02) = 0.089% HG3 LYS+ 108 - HN LYS+ 63 30.05 +/- 5.64 0.038% * 10.1341% (0.60 0.02 0.02) = 0.028% Distance limit 4.87 A violated in 16 structures by 1.90 A, eliminated. Peak unassigned. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 7.0, residual support = 33.9: * T HN VAL 62 - HN LYS+ 63 2.67 +/- 0.24 99.936% * 98.4268% (0.64 10.00 7.00 33.89) = 99.999% kept T HN GLU- 56 - HN LYS+ 63 11.25 +/- 2.38 0.059% * 1.3645% (0.89 10.00 0.02 0.02) = 0.001% HN ILE 101 - HN LYS+ 63 19.43 +/- 4.28 0.003% * 0.1405% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 34 - HN LYS+ 63 19.68 +/- 3.34 0.001% * 0.0682% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 5.7, residual support = 33.9: * O HA VAL 62 - HN LYS+ 63 3.57 +/- 0.06 97.636% * 99.4469% (0.68 10.0 5.70 33.89) = 99.999% kept HA ILE 48 - HN LYS+ 63 8.66 +/- 2.28 1.737% * 0.0239% (0.16 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 63 11.36 +/- 3.46 0.589% * 0.0196% (0.13 1.0 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 63 16.65 +/- 2.81 0.020% * 0.1435% (0.99 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN LYS+ 63 17.58 +/- 2.31 0.012% * 0.1419% (0.98 1.0 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 63 27.69 +/- 6.23 0.003% * 0.1397% (0.96 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 63 23.37 +/- 2.86 0.002% * 0.0523% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 25.27 +/- 5.11 0.002% * 0.0322% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.04, residual support = 51.4: * QD PHE 34 - HN PHE 34 2.99 +/- 0.40 90.924% * 54.2854% (0.90 4.04 51.42) = 95.445% kept QE PHE 34 - HN PHE 34 4.65 +/- 0.68 7.326% * 28.3136% (0.45 4.22 51.42) = 4.011% kept HZ PHE 34 - HN PHE 34 6.02 +/- 0.93 1.700% * 16.5485% (0.45 2.46 51.42) = 0.544% kept HN VAL 47 - HN PHE 34 13.34 +/- 2.66 0.019% * 0.2834% (0.94 0.02 0.02) = 0.000% HN ARG+ 84 - HN PHE 34 17.29 +/- 4.03 0.015% * 0.2891% (0.96 0.02 0.02) = 0.000% HN ILE 48 - HN PHE 34 14.35 +/- 1.89 0.010% * 0.1458% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN PHE 34 20.04 +/- 3.49 0.006% * 0.1343% (0.45 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 3.36, residual support = 14.3: * O HA ALA 33 - HN PHE 34 2.20 +/- 0.02 99.746% * 99.7798% (0.94 10.0 3.36 14.32) = 100.000% kept HA SER 69 - HN PHE 34 10.65 +/- 3.86 0.247% * 0.0163% (0.15 1.0 0.02 0.02) = 0.000% HA HIS+ 98 - HN PHE 34 15.16 +/- 3.51 0.003% * 0.0881% (0.83 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN PHE 34 16.71 +/- 3.78 0.002% * 0.0998% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN PHE 34 14.46 +/- 2.29 0.002% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.14, residual support = 51.4: * O HB2 PHE 34 - HN PHE 34 3.17 +/- 0.46 98.693% * 99.7286% (1.00 10.0 4.14 51.42) = 99.999% kept HB3 ASP- 36 - HN PHE 34 7.97 +/- 1.27 1.028% * 0.0872% (0.87 1.0 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN PHE 34 13.62 +/- 3.11 0.270% * 0.0410% (0.41 1.0 0.02 0.11) = 0.000% HA1 GLY 58 - HN PHE 34 18.91 +/- 3.25 0.004% * 0.0984% (0.99 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN PHE 34 21.18 +/- 3.07 0.005% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 3.72, residual support = 14.5: * QB ALA 33 - HN PHE 34 3.38 +/- 0.11 97.893% * 63.0205% (0.99 3.73 14.32) = 99.164% kept HG3 LYS+ 32 - HN PHE 34 7.19 +/- 0.62 1.441% * 35.9538% (0.99 2.13 37.26) = 0.833% kept QG2 THR 96 - HN PHE 34 11.52 +/- 3.67 0.510% * 0.2603% (0.76 0.02 0.02) = 0.002% HG LEU 74 - HN PHE 34 12.51 +/- 2.91 0.132% * 0.3406% (1.00 0.02 0.99) = 0.001% QG2 THR 61 - HN PHE 34 16.22 +/- 3.09 0.020% * 0.0849% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN PHE 34 23.52 +/- 4.49 0.002% * 0.3399% (1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 3.73, residual support = 51.4: * O HA PHE 34 - HN PHE 34 2.92 +/- 0.01 99.802% * 99.9236% (1.00 10.0 3.73 51.42) = 100.000% kept HA ILE 68 - HN PHE 34 10.52 +/- 2.68 0.198% * 0.0764% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 690 (3.15, 8.76, 119.28 ppm): 10 chemical-shift based assignments, quality = 0.613, support = 4.1, residual support = 50.5: * O HB3 PHE 34 - HN PHE 34 3.10 +/- 0.60 88.656% * 86.9683% (0.61 10.0 4.15 51.42) = 98.244% kept HD3 PRO 35 - HN PHE 34 4.69 +/- 0.37 10.981% * 12.5495% (1.00 1.0 1.75 0.02) = 1.756% kept HD3 ARG+ 84 - HN PHE 34 18.60 +/- 4.51 0.215% * 0.0443% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 14.23 +/- 4.44 0.101% * 0.0399% (0.28 1.0 0.02 0.02) = 0.000% HB3 HIS+ 98 - HN PHE 34 15.58 +/- 3.61 0.015% * 0.1096% (0.76 1.0 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN PHE 34 22.80 +/- 5.65 0.019% * 0.0284% (0.20 1.0 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN PHE 34 22.20 +/- 4.07 0.002% * 0.1384% (0.96 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 18.91 +/- 3.25 0.006% * 0.0332% (0.23 1.0 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 25.68 +/- 5.57 0.003% * 0.0443% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 25.75 +/- 5.47 0.002% * 0.0443% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: T HN LEU 17 - HN PHE 34 13.19 +/- 3.41 46.979% * 93.2441% (0.73 10.00 0.02 0.02) = 92.441% kept HN MET 97 - HN PHE 34 12.84 +/- 3.24 53.021% * 6.7559% (0.53 1.00 0.02 0.02) = 7.559% kept Distance limit 5.05 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 692 (4.73, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.225, support = 2.41, residual support = 5.76: O HA MET 118 - HN ASN 119 2.81 +/- 0.50 93.860% * 98.0238% (0.23 10.0 2.41 5.76) = 99.993% kept HA MET 118 - HN LYS+ 120 5.21 +/- 0.91 6.080% * 0.1083% (0.25 1.0 0.02 0.02) = 0.007% HA ASN 89 - HN ASN 119 13.61 +/- 2.65 0.029% * 0.1237% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 120 13.31 +/- 2.81 0.025% * 0.1368% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN ASN 119 22.24 +/- 3.28 0.001% * 0.3853% (0.89 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN LYS+ 120 22.17 +/- 3.54 0.001% * 0.4259% (0.98 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN LYS+ 120 21.33 +/- 3.23 0.001% * 0.3320% (0.76 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN ASN 119 21.45 +/- 3.02 0.001% * 0.3004% (0.69 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 120 28.46 +/- 4.40 0.000% * 0.0860% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 119 28.59 +/- 4.25 0.000% * 0.0778% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 0.02: HB VAL 99 - HN LYS+ 120 20.59 +/- 4.10 33.646% * 10.7287% (0.28 0.02 0.02) = 32.344% kept HB VAL 99 - HN ASN 119 20.89 +/- 3.83 29.301% * 9.7077% (0.25 0.02 0.02) = 25.487% kept HB ILE 48 - HN LYS+ 120 28.42 +/- 4.59 5.171% * 23.4043% (0.61 0.02 0.02) = 10.844% kept HB ILE 48 - HN ASN 119 28.47 +/- 4.49 5.187% * 21.1771% (0.55 0.02 0.02) = 9.843% kept HD3 LYS+ 55 - HN LYS+ 120 29.79 +/- 8.14 7.799% * 10.7287% (0.28 0.02 0.02) = 7.497% kept HD3 LYS+ 55 - HN ASN 119 30.02 +/- 8.19 7.635% * 9.7077% (0.25 0.02 0.02) = 6.641% kept HB3 GLU- 50 - HN LYS+ 120 29.43 +/- 6.94 5.715% * 7.6363% (0.20 0.02 0.02) = 3.911% kept HB3 GLU- 50 - HN ASN 119 29.48 +/- 6.59 5.546% * 6.9096% (0.18 0.02 0.02) = 3.434% kept Distance limit 4.35 A violated in 20 structures by 12.25 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.838, support = 1.47, residual support = 9.8: O HB2 ASN 119 - HN ASN 119 2.78 +/- 0.59 77.392% * 86.5085% (0.83 10.0 1.45 10.21) = 95.919% kept HB2 ASN 119 - HN LYS+ 120 3.88 +/- 0.76 22.507% * 12.6569% (0.92 1.0 1.92 0.02) = 4.081% kept HB3 ASN 89 - HN ASN 119 13.75 +/- 2.78 0.061% * 0.0987% (0.69 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN LYS+ 120 13.44 +/- 2.72 0.037% * 0.1091% (0.76 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN LYS+ 120 29.12 +/- 8.76 0.000% * 0.1318% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 27.94 +/- 7.38 0.000% * 0.1294% (0.91 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 119 29.54 +/- 8.60 0.000% * 0.1192% (0.83 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 28.22 +/- 7.15 0.000% * 0.1170% (0.82 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 119 24.30 +/- 3.99 0.001% * 0.0256% (0.18 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LYS+ 120 23.99 +/- 3.89 0.000% * 0.0282% (0.20 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN LYS+ 120 28.49 +/- 7.55 0.000% * 0.0397% (0.28 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 119 28.77 +/- 7.35 0.000% * 0.0359% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.686, support = 1.94, residual support = 4.15: O HA LYS+ 120 - HN LYS+ 120 2.53 +/- 0.28 97.690% * 99.2773% (0.69 10.0 1.94 4.15) = 99.998% kept HA LYS+ 120 - HN ASN 119 5.26 +/- 0.78 2.271% * 0.0927% (0.62 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ASN 119 13.61 +/- 2.65 0.017% * 0.0551% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 120 13.31 +/- 2.81 0.013% * 0.0609% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 119 19.93 +/- 3.95 0.002% * 0.1302% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 120 19.75 +/- 4.12 0.001% * 0.1439% (0.96 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN LYS+ 120 17.71 +/- 2.96 0.003% * 0.0295% (0.20 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 119 17.48 +/- 2.69 0.002% * 0.0267% (0.18 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN LYS+ 120 29.88 +/- 6.35 0.000% * 0.0965% (0.65 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ASN 119 30.22 +/- 6.17 0.000% * 0.0873% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 2 diagonal assignments: HN LYS+ 120 - HN LYS+ 120 (0.98) kept HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 18 chemical-shift based assignments, quality = 0.705, support = 1.96, residual support = 4.69: HG3 LYS+ 120 - HN LYS+ 120 4.00 +/- 0.79 34.558% * 46.9820% (1.00 1.50 4.15) = 59.509% kept HB3 MET 118 - HN ASN 119 3.59 +/- 0.89 48.796% * 21.5915% (0.25 2.74 5.76) = 38.617% kept HG3 LYS+ 120 - HN ASN 119 6.60 +/- 0.86 1.368% * 26.6889% (0.90 0.94 0.02) = 1.339% kept HB3 MET 118 - HN LYS+ 120 5.24 +/- 1.46 11.052% * 1.2615% (0.28 0.14 0.02) = 0.511% kept HB2 PRO 104 - HN LYS+ 120 11.64 +/- 3.70 2.661% * 0.1240% (0.20 0.02 0.02) = 0.012% HB2 PRO 104 - HN ASN 119 12.24 +/- 3.81 0.739% * 0.1122% (0.18 0.02 0.02) = 0.003% HB3 CYS 123 - HN LYS+ 120 9.90 +/- 1.59 0.267% * 0.3049% (0.49 0.02 0.02) = 0.003% HB3 ARG+ 84 - HN LYS+ 120 15.73 +/- 3.48 0.103% * 0.6250% (1.00 0.02 0.02) = 0.002% HB3 ARG+ 84 - HN ASN 119 15.41 +/- 3.22 0.060% * 0.5656% (0.90 0.02 0.02) = 0.001% HB3 CYS 123 - HN ASN 119 11.30 +/- 1.77 0.101% * 0.2759% (0.44 0.02 0.02) = 0.001% HG2 GLU- 18 - HN LYS+ 120 16.27 +/- 3.17 0.041% * 0.4549% (0.73 0.02 0.02) = 0.001% HG2 GLU- 18 - HN ASN 119 16.43 +/- 3.01 0.035% * 0.4116% (0.66 0.02 0.02) = 0.001% HB3 GLN 102 - HN LYS+ 120 13.56 +/- 3.06 0.122% * 0.0967% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 119 13.80 +/- 3.12 0.081% * 0.0875% (0.14 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 119 31.47 +/- 9.10 0.008% * 0.0993% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 120 31.20 +/- 9.43 0.003% * 0.1097% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 120 23.03 +/- 4.16 0.002% * 0.1097% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ASN 119 22.94 +/- 4.00 0.002% * 0.0993% (0.16 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 18 chemical-shift based assignments, quality = 0.28, support = 2.33, residual support = 5.62: HG3 MET 118 - HN ASN 119 3.96 +/- 0.81 78.871% * 75.1743% (0.28 2.39 5.76) = 97.506% kept HG3 MET 118 - HN LYS+ 120 5.88 +/- 1.30 18.454% * 8.1511% (0.31 0.23 0.02) = 2.474% kept HG3 GLU- 107 - HN LYS+ 120 11.49 +/- 4.76 1.731% * 0.3947% (0.17 0.02 0.02) = 0.011% HG3 GLU- 107 - HN ASN 119 12.79 +/- 4.58 0.528% * 0.3571% (0.16 0.02 0.02) = 0.003% HG3 GLU- 75 - HN LYS+ 120 21.04 +/- 5.15 0.088% * 1.4580% (0.65 0.02 0.02) = 0.002% HG3 GLU- 18 - HN LYS+ 120 16.68 +/- 3.26 0.150% * 0.4460% (0.20 0.02 0.02) = 0.001% HG3 GLU- 18 - HN ASN 119 16.78 +/- 3.04 0.112% * 0.4036% (0.18 0.02 0.02) = 0.001% HB VAL 80 - HN ASN 119 19.06 +/- 3.85 0.018% * 1.9681% (0.87 0.02 0.02) = 0.001% HB VAL 80 - HN LYS+ 120 19.28 +/- 4.08 0.016% * 2.1751% (0.96 0.02 0.02) = 0.001% HG3 GLU- 75 - HN ASN 119 21.12 +/- 4.40 0.019% * 1.3193% (0.58 0.02 0.02) = 0.000% HG2 GLU- 56 - HN ASN 119 29.61 +/- 7.63 0.003% * 1.8825% (0.83 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 120 29.31 +/- 7.76 0.002% * 2.0805% (0.92 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 27.94 +/- 7.38 0.002% * 0.9252% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 28.22 +/- 7.15 0.002% * 0.8371% (0.37 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 120 31.94 +/- 7.96 0.001% * 0.9266% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 119 32.12 +/- 7.65 0.001% * 0.8384% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 119 29.42 +/- 5.95 0.002% * 0.3147% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 120 29.36 +/- 6.27 0.001% * 0.3478% (0.15 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 699 (2.08, 8.18, 119.35 ppm): 22 chemical-shift based assignments, quality = 0.999, support = 1.33, residual support = 4.15: O HB3 LYS+ 120 - HN LYS+ 120 3.22 +/- 0.64 88.140% * 98.2944% (1.00 10.0 1.33 4.15) = 99.985% kept HB3 LYS+ 120 - HN ASN 119 5.47 +/- 0.69 5.508% * 0.1340% (0.90 1.0 0.02 0.02) = 0.009% HD3 LYS+ 110 - HN LYS+ 120 11.37 +/- 4.20 2.797% * 0.1186% (0.80 1.0 0.02 0.02) = 0.004% HB VAL 87 - HN ASN 119 10.32 +/- 3.52 1.541% * 0.0457% (0.31 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ASN 119 11.46 +/- 4.70 0.467% * 0.1073% (0.72 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN ASN 119 11.16 +/- 4.66 0.447% * 0.0973% (0.66 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN LYS+ 120 11.23 +/- 3.77 0.350% * 0.1075% (0.73 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN LYS+ 120 10.64 +/- 3.71 0.595% * 0.0505% (0.34 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 120 21.10 +/- 4.65 0.094% * 0.1402% (0.95 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 119 21.14 +/- 3.83 0.031% * 0.1269% (0.86 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 120 14.62 +/- 1.97 0.015% * 0.0898% (0.61 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 119 15.80 +/- 2.28 0.010% * 0.0813% (0.55 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HN LYS+ 120 26.48 +/- 3.76 0.001% * 0.0958% (0.65 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 119 26.56 +/- 3.69 0.001% * 0.0867% (0.58 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 120 30.92 +/- 8.24 0.000% * 0.1237% (0.83 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ASN 119 31.04 +/- 7.79 0.000% * 0.1119% (0.75 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN LYS+ 120 30.40 +/- 4.85 0.001% * 0.0457% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 27.94 +/- 7.38 0.001% * 0.0238% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 119 30.44 +/- 4.71 0.000% * 0.0414% (0.28 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 28.22 +/- 7.15 0.001% * 0.0215% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 120 29.75 +/- 5.35 0.000% * 0.0293% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 29.84 +/- 4.79 0.000% * 0.0265% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.776, support = 3.65, residual support = 18.9: * O HA VAL 105 - HN THR 106 2.26 +/- 0.09 75.302% * 38.0794% (0.68 10.0 4.19 19.28) = 67.915% kept O HB THR 106 - HN THR 106 2.91 +/- 0.52 24.432% * 55.4360% (0.99 10.0 2.50 18.14) = 32.079% kept HA ASN 89 - HN THR 106 9.25 +/- 1.83 0.047% * 6.0125% (0.98 1.0 2.19 2.11) = 0.007% HB2 SER 88 - HN THR 106 10.20 +/- 3.35 0.204% * 0.0123% (0.22 1.0 0.02 0.14) = 0.000% HB THR 106 - HN LYS+ 81 17.98 +/- 4.51 0.003% * 0.0365% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 0.002% * 0.0361% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 81 16.12 +/- 3.96 0.003% * 0.0251% (0.45 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 17.05 +/- 3.61 0.002% * 0.0150% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 81 18.24 +/- 3.31 0.002% * 0.0124% (0.22 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 106 23.29 +/- 6.74 0.000% * 0.0336% (0.60 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 23.51 +/- 5.61 0.000% * 0.0512% (0.91 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 81 15.54 +/- 1.88 0.001% * 0.0081% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 106 21.12 +/- 3.56 0.000% * 0.0189% (0.34 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN THR 106 20.52 +/- 3.86 0.000% * 0.0228% (0.41 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 25.70 +/- 6.46 0.000% * 0.0221% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 106 22.21 +/- 3.89 0.000% * 0.0327% (0.58 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 26.03 +/- 6.51 0.000% * 0.0543% (0.97 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 81 23.08 +/- 4.03 0.000% * 0.0215% (0.38 1.0 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 81 24.96 +/- 3.94 0.000% * 0.0337% (0.60 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 29.68 +/- 5.62 0.000% * 0.0357% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.98) kept HN LYS+ 81 - HN LYS+ 81 (0.35) kept Peak 703 (4.28, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.91, support = 3.83, residual support = 18.1: * O HA THR 106 - HN THR 106 2.91 +/- 0.05 93.718% * 89.2715% (0.91 10.0 3.83 18.14) = 99.968% kept HA ASN 89 - HN THR 106 9.25 +/- 1.83 0.252% * 9.3029% (0.87 1.0 2.19 2.11) = 0.028% HA ARG+ 84 - HN THR 106 13.44 +/- 3.14 1.633% * 0.0774% (0.79 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN THR 106 5.79 +/- 0.45 1.754% * 0.0330% (0.34 1.0 0.02 0.80) = 0.001% HA ARG+ 84 - HN LYS+ 81 6.69 +/- 0.97 0.997% * 0.0509% (0.52 1.0 0.02 6.68) = 0.001% HA LEU 90 - HN THR 106 11.06 +/- 3.18 0.540% * 0.0774% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN THR 106 12.20 +/- 3.94 0.243% * 0.0893% (0.91 1.0 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 11.11 +/- 2.08 0.142% * 0.0867% (0.88 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 17.26 +/- 4.55 0.173% * 0.0587% (0.60 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 81 9.75 +/- 1.04 0.120% * 0.0571% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 9.83 +/- 1.34 0.111% * 0.0310% (0.32 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 81 14.40 +/- 3.56 0.047% * 0.0587% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 81 12.55 +/- 2.56 0.048% * 0.0437% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 15.57 +/- 4.33 0.038% * 0.0471% (0.48 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 12.00 +/- 2.40 0.054% * 0.0191% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 106 15.18 +/- 3.32 0.014% * 0.0665% (0.68 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 81 14.94 +/- 3.56 0.043% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 0.012% * 0.0559% (0.57 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 14.21 +/- 2.30 0.012% * 0.0509% (0.52 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 106 23.18 +/- 6.81 0.004% * 0.0867% (0.88 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 14.94 +/- 4.44 0.027% * 0.0126% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 17.91 +/- 4.15 0.010% * 0.0131% (0.13 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 25.66 +/- 6.32 0.002% * 0.0571% (0.58 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 24.95 +/- 5.37 0.001% * 0.0531% (0.54 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 26.69 +/- 6.57 0.001% * 0.0867% (0.88 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 25.41 +/- 3.68 0.001% * 0.0808% (0.82 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 25.65 +/- 6.94 0.002% * 0.0269% (0.27 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 20.15 +/- 3.25 0.002% * 0.0086% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 29.87 +/- 4.36 0.000% * 0.0571% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 29.57 +/- 5.83 0.000% * 0.0177% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.582, support = 4.57, residual support = 20.1: * QG2 VAL 105 - HN THR 106 3.77 +/- 0.62 19.816% * 60.9819% (0.88 4.61 19.28) = 50.192% kept QG1 VAL 80 - HN LYS+ 81 3.53 +/- 0.81 28.718% * 25.8270% (0.34 5.06 22.06) = 30.806% kept QG1 VAL 105 - HN THR 106 3.09 +/- 0.64 48.629% * 9.3996% (0.17 3.64 19.28) = 18.985% kept QG2 VAL 87 - HN THR 106 9.58 +/- 2.45 0.603% * 0.2889% (0.97 0.02 0.02) = 0.007% QG1 VAL 122 - HN THR 106 7.65 +/- 2.41 1.153% * 0.1106% (0.37 0.02 0.41) = 0.005% QG2 VAL 73 - HN LYS+ 81 10.00 +/- 2.27 0.208% * 0.1332% (0.45 0.02 0.02) = 0.001% QD1 LEU 17 - HN LYS+ 81 11.48 +/- 4.40 0.409% * 0.0384% (0.13 0.02 0.02) = 0.001% QG2 VAL 73 - HN THR 106 11.75 +/- 3.13 0.072% * 0.2025% (0.68 0.02 0.02) = 0.001% QG2 VAL 99 - HN THR 106 12.89 +/- 3.06 0.032% * 0.1907% (0.64 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 106 11.90 +/- 3.25 0.072% * 0.0656% (0.22 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 11.05 +/- 2.35 0.066% * 0.0583% (0.20 0.02 0.02) = 0.000% QG1 VAL 80 - HN THR 106 13.59 +/- 3.42 0.025% * 0.1551% (0.52 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 81 19.34 +/- 5.94 0.065% * 0.0432% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.016% * 0.1707% (0.57 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 13.43 +/- 3.33 0.012% * 0.1739% (0.58 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 0.018% * 0.1123% (0.38 0.02 0.02) = 0.000% QG1 VAL 47 - HN THR 106 18.17 +/- 4.40 0.007% * 0.2721% (0.91 0.02 0.02) = 0.000% QG2 VAL 87 - HN LYS+ 81 13.42 +/- 1.40 0.009% * 0.1901% (0.64 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 14.68 +/- 4.02 0.011% * 0.1254% (0.42 0.02 0.02) = 0.000% QG1 VAL 47 - HN LYS+ 81 19.83 +/- 4.30 0.005% * 0.1790% (0.60 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 13.97 +/- 3.98 0.025% * 0.0340% (0.11 0.02 0.02) = 0.000% QG2 VAL 47 - HN THR 106 18.44 +/- 4.31 0.009% * 0.0735% (0.25 0.02 0.02) = 0.000% QD1 LEU 67 - HN THR 106 19.43 +/- 3.00 0.002% * 0.2845% (0.95 0.02 0.02) = 0.000% QD1 LEU 67 - HN LYS+ 81 17.81 +/- 3.78 0.002% * 0.1871% (0.63 0.02 0.02) = 0.000% HG13 ILE 68 - HN LYS+ 81 19.43 +/- 3.50 0.002% * 0.1922% (0.64 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 81 19.92 +/- 4.46 0.007% * 0.0484% (0.16 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 106 20.13 +/- 2.77 0.001% * 0.2922% (0.98 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 81 17.39 +/- 4.16 0.003% * 0.0728% (0.24 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 19.48 +/- 4.25 0.002% * 0.0384% (0.13 0.02 0.02) = 0.000% QG1 VAL 40 - HN THR 106 20.47 +/- 3.67 0.001% * 0.0583% (0.20 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.82, support = 4.38, residual support = 19.2: * HB VAL 105 - HN THR 106 4.11 +/- 0.53 78.326% * 84.2889% (0.82 4.40 19.28) = 99.353% kept HG3 PRO 104 - HN THR 106 7.46 +/- 0.75 3.476% * 11.2043% (0.22 2.19 0.80) = 0.586% kept HG2 PRO 86 - HN THR 106 10.93 +/- 3.02 3.217% * 0.4236% (0.91 0.02 0.02) = 0.021% HB3 PRO 31 - HN THR 106 16.62 +/- 3.98 3.507% * 0.1416% (0.30 0.02 0.02) = 0.007% HB2 LYS+ 108 - HN THR 106 8.31 +/- 0.86 1.500% * 0.3152% (0.68 0.02 0.24) = 0.007% HB3 PRO 112 - HN THR 106 10.39 +/- 3.26 1.686% * 0.2233% (0.48 0.02 0.02) = 0.006% HB2 PRO 112 - HN LYS+ 81 14.87 +/- 5.43 2.584% * 0.1241% (0.27 0.02 0.02) = 0.005% HB3 PRO 112 - HN LYS+ 81 15.53 +/- 5.63 1.691% * 0.1469% (0.32 0.02 0.02) = 0.004% HB2 PRO 112 - HN THR 106 10.47 +/- 2.78 1.097% * 0.1886% (0.41 0.02 0.02) = 0.003% HG2 PRO 116 - HN THR 106 11.32 +/- 2.66 0.637% * 0.2414% (0.52 0.02 0.02) = 0.002% HB2 GLU- 18 - HN THR 106 12.70 +/- 2.64 0.308% * 0.3507% (0.75 0.02 0.02) = 0.002% HG2 PRO 86 - HN LYS+ 81 12.37 +/- 2.23 0.306% * 0.2786% (0.60 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 81 16.47 +/- 4.41 0.187% * 0.2521% (0.54 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 81 10.94 +/- 1.47 0.487% * 0.0749% (0.16 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 106 16.30 +/- 4.33 0.315% * 0.1139% (0.24 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN LYS+ 81 20.83 +/- 6.16 0.157% * 0.2073% (0.45 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 81 15.01 +/- 2.93 0.087% * 0.2307% (0.50 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 81 13.75 +/- 2.80 0.121% * 0.1588% (0.34 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 81 14.35 +/- 2.97 0.253% * 0.0672% (0.14 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 81 18.56 +/- 3.84 0.032% * 0.0932% (0.20 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 106 26.56 +/- 4.05 0.003% * 0.3152% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN THR 106 23.28 +/- 3.55 0.004% * 0.1416% (0.30 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 81 26.74 +/- 5.51 0.003% * 0.2073% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 81 23.88 +/- 4.53 0.005% * 0.0932% (0.20 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 106 24.31 +/- 4.65 0.006% * 0.0708% (0.15 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 24.98 +/- 3.41 0.002% * 0.0466% (0.10 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.53, residual support = 6.43: HG3 ARG+ 84 - HN LYS+ 81 5.27 +/- 1.17 70.311% * 76.2006% (0.80 2.61 6.68) = 95.910% kept HB3 MET 126 - HN THR 106 12.80 +/- 4.87 10.984% * 20.0148% (0.73 0.75 0.45) = 3.935% kept HB3 MET 126 - HN LYS+ 81 21.06 +/- 8.22 5.373% * 0.6162% (0.84 0.02 0.02) = 0.059% HB3 ARG+ 22 - HN THR 106 16.31 +/- 6.59 7.638% * 0.3422% (0.47 0.02 0.02) = 0.047% HG3 ARG+ 84 - HN THR 106 14.36 +/- 3.37 4.922% * 0.5060% (0.69 0.02 0.02) = 0.045% HB VAL 99 - HN THR 106 15.02 +/- 3.91 0.348% * 0.2530% (0.35 0.02 0.02) = 0.002% HB VAL 99 - HN LYS+ 81 17.29 +/- 4.76 0.192% * 0.2921% (0.40 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 81 17.73 +/- 3.21 0.055% * 0.4475% (0.61 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 17.72 +/- 3.01 0.058% * 0.3876% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 25.41 +/- 7.60 0.083% * 0.2530% (0.35 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 81 20.59 +/- 3.54 0.031% * 0.3951% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LYS+ 81 28.76 +/- 5.45 0.006% * 0.2921% (0.40 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 81 - HN LYS+ 81 Distance limit 4.67 A violated in 2 structures by 0.42 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (0.90) kept Peak 709 (7.31, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.913, support = 5.43, residual support = 18.2: * HN VAL 47 - HN THR 46 2.56 +/- 0.26 89.659% * 80.9673% (0.92 5.51 18.58) = 97.713% kept HN ILE 48 - HN THR 46 3.82 +/- 0.34 9.400% * 18.0623% (0.53 2.16 1.41) = 2.285% kept QE PHE 34 - HN THR 46 9.96 +/- 2.84 0.593% * 0.1309% (0.41 0.02 0.02) = 0.001% HZ PHE 34 - HN THR 46 11.26 +/- 3.08 0.212% * 0.1309% (0.41 0.02 0.02) = 0.000% QD PHE 34 - HN THR 46 10.59 +/- 2.73 0.088% * 0.2763% (0.87 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 46 12.20 +/- 2.36 0.047% * 0.1309% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN THR 46 21.62 +/- 3.37 0.000% * 0.3013% (0.94 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 4.41, residual support = 14.6: * O HB THR 46 - HN THR 46 2.36 +/- 0.46 99.939% * 99.5833% (0.99 10.0 4.41 14.60) = 100.000% kept HA LYS+ 55 - HN THR 46 14.14 +/- 3.16 0.055% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 46 18.48 +/- 3.52 0.002% * 0.0593% (0.59 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 46 16.08 +/- 2.77 0.002% * 0.0376% (0.37 1.0 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 20.99 +/- 3.90 0.000% * 0.0730% (0.73 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN THR 46 20.13 +/- 3.97 0.001% * 0.0413% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 46 22.81 +/- 4.57 0.000% * 0.0450% (0.45 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 26.80 +/- 4.51 0.000% * 0.0609% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 6.73, residual support = 26.5: * T HN GLU- 45 - HN THR 46 2.70 +/- 0.25 91.569% * 99.5302% (0.99 10.00 6.73 26.54) = 99.997% kept HN SER 49 - HN THR 46 4.58 +/- 0.89 7.773% * 0.0310% (0.31 1.00 0.02 0.02) = 0.003% HN LEU 67 - HN THR 46 8.52 +/- 1.99 0.555% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HN ALA 33 - HN THR 46 12.19 +/- 3.76 0.058% * 0.0609% (0.61 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN THR 46 12.40 +/- 3.12 0.033% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 17.62 +/- 2.84 0.006% * 0.0839% (0.83 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 20.99 +/- 4.38 0.005% * 0.0871% (0.87 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN THR 46 25.67 +/- 2.75 0.000% * 0.0839% (0.83 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 28.51 +/- 3.84 0.000% * 0.0450% (0.45 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 23.91 +/- 3.69 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HN MET 118 - HN THR 46 26.96 +/- 2.98 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN THR 46 28.39 +/- 4.36 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 3.69, residual support = 13.9: * O HA THR 46 - HN THR 46 2.86 +/- 0.08 71.199% * 84.4489% (0.65 10.0 3.71 14.60) = 93.316% kept HA LYS+ 44 - HN THR 46 3.49 +/- 0.61 28.644% * 15.0362% (0.68 1.0 3.37 3.54) = 6.684% kept HA LYS+ 63 - HN THR 46 11.13 +/- 2.71 0.131% * 0.0445% (0.34 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 46 14.63 +/- 2.37 0.008% * 0.1294% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 46 18.48 +/- 3.52 0.006% * 0.1300% (0.99 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 46 13.31 +/- 1.93 0.010% * 0.0403% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN THR 46 21.76 +/- 4.52 0.001% * 0.1171% (0.90 1.0 0.02 0.02) = 0.000% HB THR 106 - HN THR 46 24.20 +/- 4.97 0.001% * 0.0537% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.31, support = 3.91, residual support = 26.3: * HB2 GLU- 45 - HN THR 46 3.83 +/- 0.45 85.908% * 84.7213% (0.31 3.95 26.54) = 98.913% kept HB2 LEU 43 - HN THR 46 6.11 +/- 0.77 9.555% * 8.2280% (0.49 0.24 0.02) = 1.068% kept HB VAL 65 - HN THR 46 10.31 +/- 2.82 3.138% * 0.2751% (0.20 0.02 0.02) = 0.012% HA1 GLY 58 - HN THR 46 11.10 +/- 3.16 1.172% * 0.2175% (0.16 0.02 0.02) = 0.003% HB3 GLU- 75 - HN THR 46 17.91 +/- 4.00 0.114% * 1.2831% (0.92 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN THR 46 12.87 +/- 1.81 0.091% * 1.3149% (0.94 0.02 0.02) = 0.002% HB VAL 125 - HN THR 46 24.83 +/- 6.90 0.009% * 0.6232% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN THR 46 22.49 +/- 3.88 0.005% * 0.8992% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN THR 46 23.25 +/- 4.36 0.004% * 0.7869% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN THR 46 28.59 +/- 5.17 0.001% * 1.3414% (0.96 0.02 0.02) = 0.000% HB VAL 87 - HN THR 46 23.95 +/- 4.52 0.004% * 0.3095% (0.22 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 1.34, residual support = 2.65: HB2 GLU- 50 - HN THR 46 6.38 +/- 2.48 73.674% * 88.9155% (1.00 1.35 2.66) = 99.766% kept HA1 GLY 58 - HN THR 46 11.10 +/- 3.16 14.340% * 0.4767% (0.36 0.02 0.02) = 0.104% HG2 GLU- 56 - HN THR 46 13.91 +/- 3.94 5.698% * 0.4512% (0.34 0.02 0.02) = 0.039% HG3 GLU- 75 - HN THR 46 18.99 +/- 4.75 2.942% * 0.8556% (0.65 0.02 0.02) = 0.038% HB3 PRO 52 - HN THR 46 13.17 +/- 1.54 1.045% * 1.1473% (0.87 0.02 0.02) = 0.018% HG3 GLU- 18 - HN THR 46 17.13 +/- 2.49 0.843% * 1.3197% (1.00 0.02 0.02) = 0.017% HG3 GLU- 54 - HN THR 46 16.22 +/- 1.99 0.430% * 0.8022% (0.61 0.02 0.02) = 0.005% HB2 LYS+ 113 - HN THR 46 20.53 +/- 5.50 0.579% * 0.5930% (0.45 0.02 0.02) = 0.005% HG3 MET 126 - HN THR 46 23.09 +/- 6.58 0.178% * 1.2209% (0.92 0.02 0.02) = 0.003% HG3 GLU- 107 - HN THR 46 25.83 +/- 5.50 0.056% * 1.3226% (1.00 0.02 0.02) = 0.001% HG3 MET 118 - HN THR 46 26.92 +/- 3.51 0.052% * 1.2511% (0.94 0.02 0.02) = 0.001% HG2 MET 126 - HN THR 46 23.52 +/- 6.30 0.134% * 0.3677% (0.28 0.02 0.02) = 0.001% HG3 GLU- 109 - HN THR 46 26.26 +/- 5.16 0.029% * 1.2764% (0.96 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 8 structures by 1.78 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.54, residual support = 14.6: * QG2 THR 46 - HN THR 46 3.12 +/- 0.63 99.297% * 98.7570% (0.92 4.54 14.60) = 99.997% kept QB ALA 103 - HN THR 46 16.34 +/- 3.88 0.408% * 0.3939% (0.83 0.02 0.02) = 0.002% HG LEU 74 - HN THR 46 14.97 +/- 3.75 0.164% * 0.3298% (0.70 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN THR 46 13.61 +/- 2.91 0.064% * 0.3424% (0.73 0.02 0.02) = 0.000% HB3 LEU 74 - HN THR 46 15.73 +/- 3.68 0.067% * 0.1770% (0.37 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.653, support = 3.35, residual support = 3.52: HA LYS+ 44 - HN THR 46 3.49 +/- 0.61 95.884% * 75.1493% (0.66 3.37 3.54) = 98.863% kept HA ILE 48 - HN THR 46 6.37 +/- 0.30 4.040% * 20.5058% (0.43 1.42 1.41) = 1.137% kept HA ASN 89 - HN THR 46 18.48 +/- 3.52 0.020% * 0.6203% (0.91 0.02 0.02) = 0.000% HB3 SER 88 - HN THR 46 20.52 +/- 4.17 0.009% * 0.6280% (0.92 0.02 0.02) = 0.000% HB2 SER 85 - HN THR 46 19.81 +/- 3.54 0.006% * 0.6435% (0.95 0.02 0.02) = 0.000% HA VAL 87 - HN THR 46 23.09 +/- 4.41 0.004% * 0.6668% (0.98 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 46 19.57 +/- 4.19 0.022% * 0.1091% (0.16 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 46 21.10 +/- 3.13 0.005% * 0.3851% (0.57 0.02 0.02) = 0.000% HD3 PRO 86 - HN THR 46 20.86 +/- 3.26 0.005% * 0.3579% (0.53 0.02 0.02) = 0.000% HA VAL 125 - HN THR 46 25.12 +/- 6.21 0.003% * 0.4940% (0.73 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 46 23.81 +/- 3.80 0.002% * 0.4401% (0.65 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 45 - HN THR 46 Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 10 chemical-shift based assignments, quality = 0.363, support = 2.91, residual support = 8.32: * O HA LYS+ 81 - HN LYS+ 81 2.78 +/- 0.06 99.636% * 84.8284% (0.36 10.0 2.91 8.33) = 99.963% kept HA ASN 89 - HN THR 106 9.25 +/- 1.83 0.221% * 14.2226% (0.56 1.0 2.19 2.11) = 0.037% HA LYS+ 81 - HN THR 106 15.87 +/- 3.97 0.118% * 0.0739% (0.32 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 0.010% * 0.1490% (0.64 1.0 0.02 0.02) = 0.000% HA SER 27 - HN THR 106 20.82 +/- 6.33 0.009% * 0.0500% (0.21 1.0 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 81 23.08 +/- 5.74 0.004% * 0.0574% (0.25 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 23.37 +/- 4.55 0.001% * 0.1790% (0.77 1.0 0.02 0.02) = 0.000% HD2 PRO 52 - HN THR 106 25.42 +/- 6.86 0.001% * 0.1091% (0.47 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 24.82 +/- 3.84 0.000% * 0.2054% (0.88 1.0 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 81 28.57 +/- 5.09 0.000% * 0.1252% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 20 chemical-shift based assignments, quality = 0.715, support = 1.72, residual support = 1.22: HG3 LYS+ 110 - HN THR 106 5.21 +/- 1.82 40.080% * 8.7618% (0.59 0.51 0.02) = 53.610% kept HG3 LYS+ 78 - HN LYS+ 81 7.07 +/- 1.27 3.341% * 85.0746% (0.88 3.33 2.79) = 43.389% kept HG2 LYS+ 110 - HN THR 106 5.45 +/- 1.60 28.975% * 0.3576% (0.62 0.02 0.02) = 1.582% kept HG12 ILE 101 - HN THR 106 10.52 +/- 4.47 17.214% * 0.4005% (0.69 0.02 0.02) = 1.052% kept HG LEU 23 - HN THR 106 18.25 +/- 7.44 2.491% * 0.3730% (0.64 0.02 0.02) = 0.142% HG12 ILE 101 - HN LYS+ 81 16.26 +/- 5.07 1.718% * 0.4595% (0.79 0.02 0.02) = 0.120% HB3 ARG+ 22 - HN THR 106 16.31 +/- 6.59 5.065% * 0.0604% (0.10 0.02 0.02) = 0.047% HB3 LEU 17 - HN THR 106 11.38 +/- 2.58 0.480% * 0.2708% (0.47 0.02 0.02) = 0.020% HB ILE 100 - HN LYS+ 81 15.23 +/- 4.41 0.182% * 0.4595% (0.79 0.02 0.02) = 0.013% HB ILE 100 - HN THR 106 12.97 +/- 3.19 0.141% * 0.4005% (0.69 0.02 0.02) = 0.009% HB3 LEU 17 - HN LYS+ 81 13.44 +/- 3.34 0.111% * 0.3107% (0.54 0.02 0.02) = 0.005% HG2 LYS+ 110 - HN LYS+ 81 16.75 +/- 4.94 0.077% * 0.4102% (0.71 0.02 0.02) = 0.005% HG3 LYS+ 110 - HN LYS+ 81 16.96 +/- 4.46 0.055% * 0.3915% (0.68 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN THR 106 19.36 +/- 5.05 0.027% * 0.4455% (0.77 0.02 0.02) = 0.002% HB2 LEU 67 - HN LYS+ 81 21.66 +/- 4.11 0.009% * 0.4595% (0.79 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN THR 106 18.46 +/- 3.38 0.011% * 0.2174% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 81 19.86 +/- 3.67 0.009% * 0.2494% (0.43 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 81 22.67 +/- 4.30 0.004% * 0.4279% (0.74 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 106 23.06 +/- 3.10 0.003% * 0.4005% (0.69 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 81 20.59 +/- 3.54 0.006% * 0.0693% (0.12 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.06 A, kept. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.07, residual support = 8.79: * T HN ASP- 82 - HN LYS+ 81 2.68 +/- 0.16 99.422% * 99.0517% (0.68 10.00 3.07 8.79) = 100.000% kept T HN ASP- 82 - HN THR 106 16.73 +/- 3.97 0.014% * 0.8633% (0.59 10.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 13.27 +/- 5.06 0.562% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN LYS+ 81 21.25 +/- 4.57 0.001% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 25.70 +/- 5.27 0.000% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 25.85 +/- 3.72 0.000% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 4.66, residual support = 22.1: * T HN VAL 80 - HN LYS+ 81 2.60 +/- 0.17 99.966% * 98.6500% (0.50 10.00 4.66 22.06) = 100.000% kept T HN VAL 80 - HN THR 106 17.61 +/- 4.23 0.007% * 0.9268% (0.47 10.00 0.02 0.02) = 0.000% HN VAL 73 - HN LYS+ 81 12.50 +/- 2.41 0.020% * 0.1265% (0.64 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN THR 106 16.22 +/- 3.51 0.005% * 0.1189% (0.60 1.00 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 81 22.61 +/- 4.92 0.001% * 0.0917% (0.46 1.00 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 24.65 +/- 4.31 0.000% * 0.0861% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.22, residual support = 12.4: * HN TRP 51 - HN GLU- 50 2.61 +/- 0.77 99.751% * 99.5278% (0.91 4.22 12.38) = 99.999% kept HH2 TRP 51 - HN GLU- 50 9.13 +/- 1.95 0.249% * 0.4722% (0.91 0.02 12.38) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 4.13, residual support = 29.7: * HG3 GLU- 50 - HN GLU- 50 3.66 +/- 0.51 92.173% * 96.0474% (0.86 4.15 29.76) = 99.716% kept HA1 GLY 58 - HN GLU- 50 9.51 +/- 3.08 7.818% * 3.2219% (0.61 0.19 0.02) = 0.284% HB2 CYS 121 - HN GLU- 50 28.05 +/- 6.03 0.001% * 0.5294% (0.98 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 50 22.02 +/- 3.73 0.005% * 0.1189% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 24.37 +/- 4.45 0.002% * 0.0824% (0.15 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 3.6, residual support = 29.4: * O HB3 GLU- 50 - HN GLU- 50 3.64 +/- 0.41 83.846% * 93.2413% (0.99 10.0 3.62 29.76) = 98.633% kept HB ILE 48 - HN GLU- 50 5.18 +/- 0.88 16.148% * 6.7092% (0.72 1.0 1.98 4.20) = 1.367% kept HB VAL 94 - HN GLU- 50 20.35 +/- 3.42 0.005% * 0.0288% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 50 24.81 +/- 4.36 0.001% * 0.0208% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 13 chemical-shift based assignments, quality = 0.989, support = 5.1, residual support = 29.8: * O HB2 GLU- 50 - HN GLU- 50 2.83 +/- 0.52 94.269% * 98.8620% (0.99 10.0 5.10 29.76) = 99.980% kept HA1 GLY 58 - HN GLU- 50 9.51 +/- 3.08 5.209% * 0.3440% (0.35 1.0 0.19 0.02) = 0.019% HB3 PRO 52 - HN GLU- 50 8.49 +/- 1.07 0.267% * 0.0826% (0.83 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 50 11.63 +/- 3.18 0.196% * 0.0305% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 50 12.05 +/- 1.56 0.046% * 0.0640% (0.64 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 50 22.04 +/- 6.53 0.004% * 0.0481% (0.48 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 50 20.15 +/- 2.56 0.002% * 0.0980% (0.98 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 50 22.00 +/- 4.57 0.003% * 0.0600% (0.60 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 50 24.55 +/- 7.41 0.002% * 0.0935% (0.94 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 50 27.50 +/- 6.75 0.001% * 0.0969% (0.97 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 24.95 +/- 7.39 0.002% * 0.0305% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 50 27.13 +/- 6.53 0.001% * 0.0986% (0.99 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 50 27.95 +/- 5.17 0.000% * 0.0913% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 4.15, residual support = 29.8: * O HA GLU- 50 - HN GLU- 50 2.65 +/- 0.26 99.855% * 99.2291% (0.95 10.0 4.15 29.76) = 100.000% kept HB THR 24 - HN GLU- 50 12.87 +/- 2.83 0.105% * 0.0203% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 50 15.21 +/- 3.35 0.011% * 0.0949% (0.91 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 50 16.54 +/- 3.72 0.008% * 0.1019% (0.98 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 50 15.83 +/- 3.47 0.006% * 0.0892% (0.86 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 50 21.57 +/- 4.92 0.005% * 0.0922% (0.89 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN GLU- 50 18.20 +/- 4.08 0.005% * 0.1026% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 50 21.00 +/- 3.43 0.001% * 0.0675% (0.65 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 50 19.86 +/- 2.59 0.001% * 0.0670% (0.64 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN GLU- 50 25.30 +/- 4.03 0.000% * 0.0992% (0.95 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 50 22.62 +/- 3.77 0.001% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 25.00 +/- 5.79 0.001% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.271, support = 2.47, residual support = 3.67: HA ILE 48 - HN GLU- 50 4.49 +/- 0.80 87.325% * 38.8062% (0.13 2.85 4.20) = 83.653% kept HA LYS+ 44 - HN GLU- 50 7.86 +/- 2.27 12.482% * 53.0350% (0.97 0.54 0.97) = 16.341% kept HA ASN 89 - HN GLU- 50 21.00 +/- 3.43 0.063% * 1.9655% (0.97 0.02 0.02) = 0.003% HA ALA 93 - HN GLU- 50 22.58 +/- 3.66 0.028% * 1.9931% (0.98 0.02 0.02) = 0.001% HA1 GLY 114 - HN GLU- 50 24.47 +/- 6.65 0.032% * 1.1385% (0.56 0.02 0.02) = 0.001% HB3 SER 77 - HN GLU- 50 22.21 +/- 3.95 0.013% * 1.9436% (0.96 0.02 0.02) = 0.001% HB THR 95 - HN GLU- 50 19.66 +/- 3.36 0.033% * 0.5591% (0.27 0.02 0.02) = 0.000% HA1 GLY 92 - HN GLU- 50 22.79 +/- 3.85 0.025% * 0.5591% (0.27 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.06 A, kept. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.967, support = 3.23, residual support = 8.39: * HB2 SER 49 - HN GLU- 50 3.88 +/- 0.79 91.252% * 86.6377% (0.97 3.25 8.47) = 98.942% kept HA LYS+ 44 - HN GLU- 50 7.86 +/- 2.27 7.019% * 11.9327% (0.81 0.54 0.97) = 1.048% kept HA LYS+ 63 - HN GLU- 50 10.82 +/- 2.83 1.695% * 0.4536% (0.83 0.02 0.02) = 0.010% HA ASN 89 - HN GLU- 50 21.00 +/- 3.43 0.008% * 0.5430% (0.99 0.02 0.02) = 0.000% HB3 SER 77 - HN GLU- 50 22.21 +/- 3.95 0.011% * 0.1639% (0.30 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 50 22.53 +/- 3.49 0.006% * 0.1853% (0.34 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 50 19.31 +/- 2.55 0.009% * 0.0838% (0.15 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.534, support = 3.26, residual support = 22.0: * QG2 VAL 80 - HN LYS+ 81 2.98 +/- 0.82 88.711% * 90.1995% (0.54 3.27 22.06) = 99.703% kept HG LEU 43 - HN GLU- 45 5.09 +/- 0.68 6.134% * 3.6799% (0.06 1.22 4.08) = 0.281% HB3 LEU 23 - HN THR 106 18.50 +/- 7.25 2.719% * 0.1613% (0.16 0.02 0.02) = 0.005% HD3 LYS+ 108 - HN THR 106 9.58 +/- 2.18 0.981% * 0.3753% (0.36 0.02 0.24) = 0.005% QG2 VAL 80 - HN THR 106 14.16 +/- 3.87 0.950% * 0.3519% (0.34 0.02 0.02) = 0.004% HB2 LYS+ 72 - HN LYS+ 81 13.91 +/- 2.54 0.035% * 0.6948% (0.68 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 0.117% * 0.1649% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 81 14.18 +/- 2.83 0.024% * 0.7887% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 81 20.89 +/- 6.68 0.027% * 0.5882% (0.57 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.084% * 0.1052% (0.10 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 81 21.72 +/- 3.91 0.004% * 0.9092% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN THR 106 18.58 +/- 3.77 0.006% * 0.4434% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN THR 106 19.15 +/- 3.54 0.004% * 0.5032% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 16.98 +/- 3.79 0.038% * 0.0523% (0.05 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 45 12.18 +/- 2.05 0.089% * 0.0168% (0.02 0.02 0.02) = 0.000% HG LEU 43 - HN THR 106 22.23 +/- 3.31 0.002% * 0.5801% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 16.19 +/- 3.31 0.022% * 0.0461% (0.04 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 81 23.18 +/- 4.57 0.004% * 0.2528% (0.25 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 0.045% * 0.0109% (0.01 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 19.49 +/- 3.23 0.004% * 0.0366% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 27.56 +/- 4.33 0.001% * 0.0390% (0.04 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.362, support = 2.43, residual support = 14.5: * HB THR 46 - HN GLU- 45 4.78 +/- 0.53 69.128% * 8.4470% (0.07 3.46 26.54) = 53.985% kept HA ASN 76 - HN LYS+ 81 7.79 +/- 2.30 11.978% * 25.9193% (0.74 0.99 0.25) = 28.702% kept HA SER 77 - HN LYS+ 81 9.14 +/- 1.40 2.913% * 41.0571% (0.86 1.36 0.15) = 11.059% kept HA ASN 89 - HN THR 106 9.25 +/- 1.83 3.185% * 20.4447% (0.26 2.19 2.11) = 6.021% kept HA CYS 123 - HN THR 106 10.61 +/- 3.58 5.977% * 0.3017% (0.43 0.02 0.02) = 0.167% HA VAL 73 - HN LYS+ 81 12.55 +/- 2.56 1.027% * 0.2651% (0.38 0.02 0.02) = 0.025% HA ALA 103 - HN THR 106 7.80 +/- 0.55 3.840% * 0.0475% (0.07 0.02 0.02) = 0.017% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 0.168% * 0.3664% (0.52 0.02 0.02) = 0.006% HA ALA 103 - HN LYS+ 81 14.16 +/- 3.42 0.616% * 0.0932% (0.13 0.02 0.02) = 0.005% HA VAL 73 - HN THR 106 15.18 +/- 3.32 0.225% * 0.1351% (0.19 0.02 0.02) = 0.003% HA ASN 76 - HN THR 106 17.45 +/- 4.19 0.111% * 0.2670% (0.38 0.02 0.02) = 0.003% HA CYS 123 - HN LYS+ 81 21.29 +/- 5.46 0.042% * 0.5922% (0.84 0.02 0.02) = 0.002% HA LYS+ 55 - HN GLU- 45 15.22 +/- 3.05 0.426% * 0.0488% (0.07 0.02 0.02) = 0.002% HA SER 77 - HN THR 106 19.26 +/- 4.30 0.040% * 0.3078% (0.44 0.02 0.02) = 0.001% HB THR 46 - HN THR 106 22.65 +/- 5.49 0.033% * 0.2465% (0.35 0.02 0.02) = 0.001% HA LYS+ 55 - HN THR 106 25.87 +/- 7.38 0.021% * 0.2465% (0.35 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 23.94 +/- 4.55 0.009% * 0.4837% (0.69 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 15.56 +/- 2.48 0.103% * 0.0267% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 45 19.67 +/- 3.79 0.038% * 0.0529% (0.08 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 45 18.59 +/- 2.99 0.054% * 0.0370% (0.05 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 20.46 +/- 3.77 0.020% * 0.0610% (0.09 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 81 29.87 +/- 4.84 0.002% * 0.4837% (0.69 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 45 20.06 +/- 3.77 0.039% * 0.0094% (0.01 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 27.08 +/- 4.05 0.003% * 0.0598% (0.08 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.03 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 27 chemical-shift based assignments, quality = 0.847, support = 4.66, residual support = 21.9: * HB VAL 80 - HN LYS+ 81 3.80 +/- 0.43 76.780% * 92.7914% (0.85 4.68 22.06) = 99.282% kept HG3 GLU- 107 - HN THR 106 6.27 +/- 1.35 10.756% * 4.7141% (0.10 2.05 6.05) = 0.707% kept HG3 GLU- 75 - HN LYS+ 81 10.28 +/- 2.01 1.154% * 0.2659% (0.57 0.02 0.02) = 0.004% HG3 MET 118 - HN THR 106 10.17 +/- 4.52 2.854% * 0.0809% (0.17 0.02 0.88) = 0.003% HG3 GLU- 107 - HN LYS+ 81 20.16 +/- 5.68 1.954% * 0.0720% (0.15 0.02 0.02) = 0.002% HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 3.209% * 0.0112% (0.02 0.02 0.02) = 0.001% HB VAL 80 - HN THR 106 16.33 +/- 4.28 0.104% * 0.2531% (0.54 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 106 11.85 +/- 2.85 0.472% * 0.0519% (0.11 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 106 16.58 +/- 4.38 0.096% * 0.1697% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 45 7.93 +/- 2.11 2.253% * 0.0042% (0.01 0.02 5.43) = 0.000% HG3 GLU- 18 - HN LYS+ 81 14.93 +/- 3.18 0.073% * 0.0813% (0.17 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 45 14.63 +/- 3.85 0.160% * 0.0252% (0.05 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 106 25.10 +/- 7.10 0.009% * 0.2421% (0.52 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 81 18.27 +/- 3.42 0.010% * 0.1269% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 23.19 +/- 6.41 0.008% * 0.1077% (0.23 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 18.57 +/- 4.30 0.041% * 0.0176% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 26.11 +/- 5.57 0.003% * 0.1687% (0.36 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 81 28.76 +/- 5.33 0.001% * 0.3794% (0.82 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 14.64 +/- 1.13 0.026% * 0.0112% (0.02 0.02 0.02) = 0.000% HB2 GLU- 50 - HN THR 106 24.31 +/- 6.57 0.006% * 0.0405% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 106 27.66 +/- 6.76 0.001% * 0.1078% (0.23 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 22.31 +/- 4.31 0.004% * 0.0263% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 17.13 +/- 2.49 0.020% * 0.0054% (0.01 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 81 26.15 +/- 4.20 0.001% * 0.0634% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 81 30.94 +/- 4.84 0.000% * 0.1690% (0.36 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 27.21 +/- 3.46 0.001% * 0.0084% (0.02 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 26.30 +/- 4.92 0.002% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 12 chemical-shift based assignments, quality = 0.465, support = 2.5, residual support = 8.33: O HB3 LYS+ 81 - HN LYS+ 81 2.77 +/- 0.59 99.443% * 99.1081% (0.46 10.0 2.50 8.33) = 100.000% kept HB VAL 40 - HN GLU- 45 8.53 +/- 0.73 0.269% * 0.0122% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 0.203% * 0.0107% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 17.08 +/- 4.59 0.031% * 0.0632% (0.30 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HN LYS+ 81 21.65 +/- 7.35 0.006% * 0.1368% (0.64 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HN GLU- 45 16.16 +/- 3.42 0.041% * 0.0091% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 40 - HN LYS+ 81 23.27 +/- 5.37 0.002% * 0.1846% (0.87 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 23.19 +/- 6.41 0.003% * 0.1027% (0.48 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HN THR 106 22.40 +/- 4.43 0.001% * 0.0873% (0.41 1.0 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 24.44 +/- 4.17 0.001% * 0.1178% (0.55 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 26.11 +/- 5.57 0.000% * 0.1609% (0.75 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN GLU- 45 25.07 +/- 3.25 0.000% * 0.0066% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 20 chemical-shift based assignments, quality = 0.719, support = 3.64, residual support = 19.3: * QG1 VAL 105 - HN THR 106 3.09 +/- 0.64 95.406% * 92.9812% (0.72 3.64 19.28) = 99.981% kept QD1 LEU 17 - HN LYS+ 81 11.48 +/- 4.40 1.470% * 0.4550% (0.64 0.02 0.02) = 0.008% QG2 VAL 73 - HN LYS+ 81 10.00 +/- 2.27 1.796% * 0.2766% (0.39 0.02 0.02) = 0.006% QD1 LEU 17 - HN THR 106 11.05 +/- 2.35 0.441% * 0.5095% (0.72 0.02 0.02) = 0.003% QG1 VAL 105 - HN LYS+ 81 13.97 +/- 3.98 0.208% * 0.4560% (0.64 0.02 0.02) = 0.001% QG2 VAL 73 - HN THR 106 11.75 +/- 3.13 0.293% * 0.3097% (0.44 0.02 0.02) = 0.001% QG2 VAL 99 - HN THR 106 12.89 +/- 3.06 0.098% * 0.3304% (0.47 0.02 0.02) = 0.000% QG2 ILE 29 - HN THR 106 15.59 +/- 4.10 0.066% * 0.3903% (0.55 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 0.086% * 0.3008% (0.42 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.062% * 0.3369% (0.47 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 14.68 +/- 4.02 0.036% * 0.2950% (0.42 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 106 19.63 +/- 4.43 0.014% * 0.4430% (0.62 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 19.46 +/- 3.48 0.007% * 0.3485% (0.49 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 17.85 +/- 2.69 0.006% * 0.3485% (0.49 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 19.92 +/- 2.64 0.003% * 0.3903% (0.55 0.02 0.02) = 0.000% HG12 ILE 29 - HN LYS+ 81 21.77 +/- 3.34 0.003% * 0.3956% (0.56 0.02 0.02) = 0.000% QG2 VAL 62 - HN THR 106 21.47 +/- 4.73 0.002% * 0.4265% (0.60 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 22.58 +/- 3.68 0.001% * 0.3809% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN THR 106 27.43 +/- 4.91 0.001% * 0.3304% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN LYS+ 81 28.26 +/- 5.84 0.000% * 0.2950% (0.42 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 9 chemical-shift based assignments, quality = 0.832, support = 0.738, residual support = 0.608: QG2 ILE 48 - HN VAL 65 5.87 +/- 2.47 59.748% * 86.0282% (0.83 0.75 0.62) = 98.406% kept HG2 PRO 59 - HN VAL 65 10.34 +/- 3.68 22.297% * 2.7222% (0.99 0.02 0.02) = 1.162% kept QG2 VAL 40 - HN VAL 65 10.57 +/- 3.48 14.184% * 1.0308% (0.37 0.02 0.02) = 0.280% HG LEU 67 - HN VAL 65 8.77 +/- 1.11 2.418% * 2.6921% (0.98 0.02 0.02) = 0.125% QG2 ILE 101 - HN VAL 65 17.18 +/- 3.85 0.176% * 2.5354% (0.92 0.02 0.02) = 0.009% QD1 ILE 68 - HN VAL 65 10.13 +/- 1.40 0.820% * 0.5435% (0.20 0.02 0.02) = 0.009% QD1 ILE 19 - HN VAL 65 14.00 +/- 2.78 0.184% * 1.6658% (0.61 0.02 0.02) = 0.006% QG2 VAL 94 - HN VAL 65 15.32 +/- 2.52 0.123% * 1.4450% (0.53 0.02 0.02) = 0.003% HG12 ILE 19 - HN VAL 65 17.16 +/- 3.16 0.051% * 1.3369% (0.49 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 3 structures by 0.82 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 743 (2.00, 7.57, 118.56 ppm): 12 chemical-shift based assignments, quality = 0.646, support = 3.08, residual support = 22.7: * HG2 GLU- 64 - HN VAL 65 3.37 +/- 0.60 91.476% * 94.7627% (0.65 3.08 22.71) = 99.974% kept HB2 LYS+ 44 - HN VAL 65 8.64 +/- 3.61 8.361% * 0.2644% (0.28 0.02 0.02) = 0.025% HB3 PRO 31 - HN VAL 65 15.22 +/- 4.22 0.138% * 0.2644% (0.28 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 65 20.30 +/- 3.42 0.005% * 0.6906% (0.73 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 65 24.80 +/- 4.36 0.003% * 0.7616% (0.80 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 65 20.45 +/- 4.00 0.008% * 0.2292% (0.24 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 65 24.80 +/- 3.93 0.001% * 0.8530% (0.90 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 65 22.47 +/- 3.89 0.003% * 0.2372% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 65 26.08 +/- 4.52 0.001% * 0.4629% (0.49 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 65 24.72 +/- 4.65 0.001% * 0.3570% (0.37 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 65 25.44 +/- 4.65 0.001% * 0.4264% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 65 30.07 +/- 4.28 0.001% * 0.6906% (0.73 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 4.14, residual support = 22.7: * T HN GLU- 64 - HN VAL 65 3.14 +/- 1.07 99.993% * 99.9786% (0.92 10.00 4.14 22.71) = 100.000% kept HE22 GLN 102 - HN VAL 65 20.65 +/- 4.35 0.007% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.03 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 3.2, residual support = 22.7: * O HA GLU- 64 - HN VAL 65 3.06 +/- 0.49 97.837% * 99.5465% (1.00 10.0 3.20 22.71) = 99.999% kept HA LYS+ 44 - HN VAL 65 9.40 +/- 2.73 1.038% * 0.0265% (0.27 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 10.48 +/- 3.16 0.705% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 65 11.06 +/- 2.56 0.410% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 65 25.00 +/- 5.42 0.002% * 0.0893% (0.90 1.0 0.02 0.02) = 0.000% HA MET 126 - HN VAL 65 27.03 +/- 8.66 0.002% * 0.0893% (0.90 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 65 21.92 +/- 3.13 0.001% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 19.03 +/- 2.50 0.003% * 0.0226% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 28.61 +/- 3.32 0.000% * 0.0644% (0.65 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 65 26.34 +/- 3.48 0.000% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.24, 7.57, 118.56 ppm): 15 chemical-shift based assignments, quality = 0.714, support = 0.0196, residual support = 0.0196: HA PRO 59 - HN VAL 65 10.24 +/- 2.82 24.145% * 10.9149% (0.96 0.02 0.02) = 44.850% kept HA SER 49 - HN VAL 65 10.59 +/- 2.90 11.677% * 9.0563% (0.80 0.02 0.02) = 17.998% kept HA ALA 42 - HN VAL 65 11.06 +/- 2.56 12.950% * 4.6496% (0.41 0.02 0.02) = 10.247% kept HB3 SER 49 - HN VAL 65 10.48 +/- 3.16 14.336% * 3.8579% (0.34 0.02 0.02) = 9.412% kept HA LYS+ 44 - HN VAL 65 9.40 +/- 2.73 28.516% * 1.5546% (0.14 0.02 0.02) = 7.545% kept HA GLU- 56 - HN VAL 65 14.57 +/- 3.57 5.568% * 6.8598% (0.61 0.02 0.02) = 6.501% kept HA GLU- 54 - HN VAL 65 16.71 +/- 2.93 0.935% * 9.8105% (0.87 0.02 0.02) = 1.561% kept HA VAL 73 - HN VAL 65 19.03 +/- 2.50 0.517% * 5.1539% (0.46 0.02 0.02) = 0.454% HA GLU- 18 - HN VAL 65 20.23 +/- 2.98 0.286% * 8.6434% (0.76 0.02 0.02) = 0.421% HA GLU- 75 - HN VAL 65 20.35 +/- 4.28 0.515% * 4.2447% (0.37 0.02 0.02) = 0.372% HA ASN 89 - HN VAL 65 21.92 +/- 3.13 0.152% * 10.3531% (0.91 0.02 0.02) = 0.268% HA2 GLY 114 - HN VAL 65 24.86 +/- 5.44 0.135% * 8.2127% (0.73 0.02 0.02) = 0.189% HA LYS+ 108 - HN VAL 65 29.31 +/- 4.29 0.050% * 10.6987% (0.94 0.02 0.02) = 0.091% HA LYS+ 110 - HN VAL 65 26.34 +/- 3.48 0.064% * 4.2447% (0.37 0.02 0.02) = 0.047% HA ARG+ 84 - HN VAL 65 23.34 +/- 4.32 0.153% * 1.7451% (0.15 0.02 0.02) = 0.046% Reference assignment not found: HA VAL 65 - HN VAL 65 Distance limit 4.68 A violated in 17 structures by 2.04 A, eliminated. Peak unassigned. Peak 747 (2.10, 7.57, 118.56 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 1.05, residual support = 1.05: * O HB VAL 65 - HN VAL 65 3.16 +/- 0.56 99.262% * 98.6554% (1.00 10.0 1.05 1.05) = 99.999% kept HB3 LEU 43 - HN VAL 65 10.98 +/- 2.09 0.230% * 0.1440% (0.76 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 65 11.12 +/- 1.97 0.131% * 0.1574% (0.83 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 65 12.93 +/- 3.28 0.105% * 0.1369% (0.73 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 65 10.88 +/- 2.67 0.258% * 0.0350% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 65 20.45 +/- 4.00 0.007% * 0.1880% (1.00 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 27.16 +/- 8.51 0.004% * 0.1635% (0.87 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 25.21 +/- 4.12 0.001% * 0.1295% (0.69 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 26.55 +/- 4.21 0.001% * 0.1881% (1.00 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 65 26.16 +/- 3.24 0.001% * 0.1440% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 30.98 +/- 5.13 0.000% * 0.0582% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 4.26, residual support = 22.7: * HG3 GLU- 64 - HN VAL 65 3.69 +/- 1.04 98.827% * 98.7648% (0.96 4.26 22.71) = 99.997% kept HA1 GLY 58 - HN VAL 65 10.88 +/- 2.67 1.117% * 0.2538% (0.53 0.02 0.02) = 0.003% HB2 TYR 83 - HN VAL 65 21.44 +/- 4.93 0.049% * 0.1974% (0.41 0.02 0.02) = 0.000% HB3 PRO 86 - HN VAL 65 26.00 +/- 4.16 0.004% * 0.4542% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN VAL 65 26.03 +/- 4.06 0.003% * 0.3298% (0.69 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 5.79, residual support = 42.1: * HG2 GLU- 45 - HN GLU- 45 2.74 +/- 0.91 67.371% * 43.0739% (0.79 5.67 42.15) = 63.185% kept HG3 GLU- 45 - HN GLU- 45 3.22 +/- 0.82 29.773% * 56.7765% (0.99 5.99 42.15) = 36.806% kept HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 2.856% * 0.1496% (0.78 0.02 0.02) = 0.009% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 1.85, residual support = 2.93: * QG2 VAL 62 - HN GLU- 45 8.20 +/- 3.16 27.357% * 38.8420% (0.86 2.46 5.36) = 48.883% kept HG12 ILE 68 - HN GLU- 45 8.00 +/- 2.27 19.956% * 25.0620% (0.79 1.72 0.91) = 23.007% kept QG2 ILE 29 - HN GLU- 45 6.72 +/- 2.56 30.772% * 11.6668% (0.79 0.80 0.30) = 16.516% kept HG3 LYS+ 63 - HN GLU- 45 11.44 +/- 3.87 12.770% * 15.5514% (0.68 1.24 0.44) = 9.136% kept HG12 ILE 29 - HN GLU- 45 8.18 +/- 2.19 7.075% * 7.4848% (0.89 0.46 0.30) = 2.436% kept QG2 VAL 99 - HN GLU- 45 12.88 +/- 2.84 1.240% * 0.2209% (0.60 0.02 0.02) = 0.013% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 0.493% * 0.2413% (0.65 0.02 0.02) = 0.005% QG2 VAL 73 - HN GLU- 45 13.56 +/- 2.52 0.201% * 0.2062% (0.56 0.02 0.02) = 0.002% QD1 LEU 17 - HN GLU- 45 16.01 +/- 3.08 0.085% * 0.3610% (0.98 0.02 0.02) = 0.001% QG1 VAL 105 - HN GLU- 45 19.25 +/- 3.47 0.050% * 0.3634% (0.99 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 1 structures by 0.12 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 56.149% * 16.6569% (0.42 0.02 0.02) = 56.363% kept HG2 GLU- 56 - HN GLU- 45 14.63 +/- 3.85 16.381% * 25.3335% (0.64 0.02 0.02) = 25.009% kept HB3 PRO 52 - HN GLU- 45 14.64 +/- 1.13 16.880% * 6.8583% (0.17 0.02 0.02) = 6.977% kept HG3 GLU- 75 - HN GLU- 45 18.57 +/- 4.30 8.466% * 13.3582% (0.34 0.02 0.02) = 6.815% kept HB VAL 80 - HN GLU- 45 22.31 +/- 4.31 2.123% * 37.7931% (0.95 0.02 0.02) = 4.836% kept Distance limit 4.25 A violated in 19 structures by 5.58 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.268, support = 1.2, residual support = 3.35: * HG LEU 43 - HN GLU- 45 5.09 +/- 0.68 72.672% * 49.8173% (0.27 1.22 4.08) = 77.818% kept HB3 LEU 67 - HN GLU- 45 7.26 +/- 1.92 24.989% * 41.1517% (0.25 1.12 0.76) = 22.104% kept QB ALA 70 - HN GLU- 45 11.92 +/- 2.09 0.946% * 2.3502% (0.79 0.02 0.02) = 0.048% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 0.949% * 0.6527% (0.22 0.02 0.02) = 0.013% HG3 LYS+ 72 - HN GLU- 45 16.98 +/- 3.79 0.262% * 1.6617% (0.56 0.02 0.02) = 0.009% HB2 LYS+ 72 - HN GLU- 45 16.19 +/- 3.31 0.176% * 2.0161% (0.68 0.02 0.02) = 0.008% HD3 LYS+ 108 - HN GLU- 45 27.56 +/- 4.33 0.005% * 2.3502% (0.79 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.09 A, kept. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 6.73, residual support = 26.5: * T HN THR 46 - HN GLU- 45 2.70 +/- 0.25 99.987% * 99.2265% (0.94 10.00 6.73 26.54) = 100.000% kept T HN ALA 93 - HN GLU- 45 18.38 +/- 3.23 0.005% * 0.6433% (0.61 10.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLU- 45 14.62 +/- 1.85 0.007% * 0.0307% (0.29 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 45 22.36 +/- 3.82 0.001% * 0.0994% (0.94 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 3.75, residual support = 24.4: * T HN LYS+ 44 - HN GLU- 45 2.61 +/- 0.43 99.998% * 99.9276% (0.71 10.00 3.75 24.39) = 100.000% kept HN LEU 90 - HN GLU- 45 19.53 +/- 3.51 0.002% * 0.0724% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 16 chemical-shift based assignments, quality = 0.75, support = 6.45, residual support = 41.6: * O HB3 GLU- 45 - HN GLU- 45 3.06 +/- 0.54 38.415% * 67.3500% (0.91 10.0 6.48 42.15) = 74.103% kept O HB2 GLU- 45 - HN GLU- 45 2.86 +/- 0.52 55.449% * 14.4386% (0.20 10.0 6.57 42.15) = 22.930% kept HB2 LYS+ 44 - HN GLU- 45 4.17 +/- 0.44 5.906% * 17.5355% (0.99 1.0 4.81 24.39) = 2.966% kept HG2 GLU- 64 - HN GLU- 45 10.14 +/- 2.44 0.095% * 0.0584% (0.79 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 45 10.42 +/- 2.97 0.104% * 0.0300% (0.41 1.0 0.02 5.36) = 0.000% HB3 PRO 31 - HN GLU- 45 11.45 +/- 2.98 0.025% * 0.0730% (0.99 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 16.68 +/- 2.18 0.001% * 0.0530% (0.72 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 17.46 +/- 3.61 0.002% * 0.0326% (0.44 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 22.38 +/- 4.48 0.000% * 0.0715% (0.97 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 23.01 +/- 4.30 0.000% * 0.0690% (0.93 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 21.96 +/- 3.82 0.001% * 0.0472% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 23.25 +/- 4.07 0.000% * 0.0472% (0.64 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 23.80 +/- 3.89 0.000% * 0.0673% (0.91 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 22.07 +/- 3.03 0.000% * 0.0384% (0.52 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 22.17 +/- 3.08 0.000% * 0.0300% (0.41 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 26.39 +/- 4.78 0.000% * 0.0584% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.904, support = 5.76, residual support = 42.1: * HG2 GLU- 45 - HN GLU- 45 2.74 +/- 0.91 67.371% * 54.1165% (0.96 5.67 42.15) = 72.801% kept HG3 GLU- 45 - HN GLU- 45 3.22 +/- 0.82 29.773% * 45.7366% (0.77 5.99 42.15) = 27.191% kept HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 2.856% * 0.1470% (0.74 0.02 0.02) = 0.008% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 1.89, residual support = 3.01: * QG2 VAL 62 - HN GLU- 45 8.20 +/- 3.16 26.559% * 36.3594% (0.73 2.46 5.36) = 50.798% kept HG12 ILE 68 - HN GLU- 45 8.00 +/- 2.27 14.863% * 22.8428% (0.66 1.72 0.91) = 17.861% kept QG2 ILE 29 - HN GLU- 45 6.72 +/- 2.56 29.820% * 10.6338% (0.66 0.80 0.30) = 16.681% kept HG3 LYS+ 63 - HN GLU- 45 11.44 +/- 3.87 12.644% * 13.6186% (0.54 1.24 0.44) = 9.058% kept HG13 ILE 68 - HN GLU- 45 8.08 +/- 2.00 7.577% * 7.8155% (0.17 2.31 0.91) = 3.115% kept HG12 ILE 29 - HN GLU- 45 8.18 +/- 2.19 6.583% * 7.1005% (0.77 0.46 0.30) = 2.459% kept QG2 VAL 99 - HN GLU- 45 12.88 +/- 2.84 1.147% * 0.2810% (0.69 0.02 0.02) = 0.017% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 0.476% * 0.2531% (0.62 0.02 0.02) = 0.006% QG2 VAL 73 - HN GLU- 45 13.56 +/- 2.52 0.180% * 0.2658% (0.66 0.02 0.02) = 0.003% QD1 LEU 17 - HN GLU- 45 16.01 +/- 3.08 0.078% * 0.3862% (0.95 0.02 0.02) = 0.002% QG1 VAL 105 - HN GLU- 45 19.25 +/- 3.47 0.047% * 0.3836% (0.95 0.02 0.02) = 0.001% QG2 VAL 87 - HN GLU- 45 19.64 +/- 3.73 0.026% * 0.0597% (0.15 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.07 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.244, support = 1.18, residual support = 2.74: HG LEU 43 - HN GLU- 45 5.09 +/- 0.68 72.672% * 30.9605% (0.17 1.22 4.08) = 59.509% kept HB3 LEU 67 - HN GLU- 45 7.26 +/- 1.92 24.989% * 61.1131% (0.36 1.12 0.76) = 40.392% kept QB ALA 70 - HN GLU- 45 11.92 +/- 2.09 0.946% * 2.6733% (0.88 0.02 0.02) = 0.067% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 0.949% * 0.6655% (0.22 0.02 0.02) = 0.017% HG3 LYS+ 72 - HN GLU- 45 16.98 +/- 3.79 0.262% * 1.1906% (0.39 0.02 0.02) = 0.008% HB2 LYS+ 72 - HN GLU- 45 16.19 +/- 3.31 0.176% * 1.5236% (0.50 0.02 0.02) = 0.007% HD3 LYS+ 108 - HN GLU- 45 27.56 +/- 4.33 0.005% * 1.8734% (0.62 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.04 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 14 chemical-shift based assignments, quality = 0.447, support = 5.62, residual support = 19.4: O HA LYS+ 44 - HN GLU- 45 3.32 +/- 0.25 60.938% * 45.0369% (0.18 10.0 6.66 24.39) = 65.350% kept * HA ALA 42 - HN GLU- 45 3.97 +/- 0.77 31.985% * 43.9482% (0.95 1.0 3.75 10.27) = 33.471% kept HB3 SER 49 - HN GLU- 45 6.85 +/- 2.55 5.173% * 9.5190% (0.96 1.0 0.81 1.06) = 1.172% kept HA SER 49 - HN GLU- 45 7.70 +/- 1.81 1.505% * 0.1717% (0.69 1.0 0.02 1.06) = 0.006% HA GLU- 64 - HN GLU- 45 10.61 +/- 2.41 0.273% * 0.0589% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 45 11.90 +/- 3.23 0.092% * 0.0526% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 45 16.36 +/- 2.24 0.011% * 0.1529% (0.62 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 45 18.59 +/- 2.99 0.005% * 0.2207% (0.89 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 45 16.60 +/- 2.18 0.005% * 0.1807% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 15.56 +/- 2.48 0.011% * 0.0799% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 45 23.65 +/- 3.90 0.001% * 0.2359% (0.95 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 45 22.71 +/- 2.70 0.001% * 0.1151% (0.47 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 45 25.83 +/- 4.39 0.000% * 0.1807% (0.73 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 26.42 +/- 4.53 0.000% * 0.0468% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 16 chemical-shift based assignments, quality = 0.747, support = 6.46, residual support = 41.7: * O HB3 GLU- 45 - HN GLU- 45 3.06 +/- 0.54 38.415% * 65.2227% (0.94 10.0 6.48 42.15) = 69.138% kept O HB2 GLU- 45 - HN GLU- 45 2.86 +/- 0.52 55.449% * 18.5007% (0.27 10.0 6.57 42.15) = 28.307% kept HB2 LYS+ 44 - HN GLU- 45 4.17 +/- 0.44 5.906% * 15.6760% (0.94 1.0 4.81 24.39) = 2.555% kept HG2 GLU- 64 - HN GLU- 45 10.14 +/- 2.44 0.095% * 0.0457% (0.66 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 45 10.42 +/- 2.97 0.104% * 0.0350% (0.50 1.0 0.02 5.36) = 0.000% HB3 PRO 31 - HN GLU- 45 11.45 +/- 2.98 0.025% * 0.0652% (0.94 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 16.68 +/- 2.18 0.001% * 0.0404% (0.58 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 17.46 +/- 3.61 0.002% * 0.0317% (0.46 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 22.38 +/- 4.48 0.000% * 0.0614% (0.88 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 23.01 +/- 4.30 0.000% * 0.0577% (0.83 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 21.96 +/- 3.82 0.001% * 0.0350% (0.50 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 23.25 +/- 4.07 0.000% * 0.0509% (0.73 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 23.80 +/- 3.89 0.000% * 0.0556% (0.80 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 22.17 +/- 3.08 0.000% * 0.0350% (0.50 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 22.07 +/- 3.03 0.000% * 0.0274% (0.39 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 26.39 +/- 4.78 0.000% * 0.0597% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.488, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN GLU- 45 11.36 +/- 3.28 55.899% * 14.4044% (0.40 0.02 0.02) = 52.640% kept HG2 GLU- 56 - HN GLU- 45 14.63 +/- 3.85 16.315% * 24.8091% (0.69 0.02 0.02) = 26.461% kept HB3 PRO 52 - HN GLU- 45 14.64 +/- 1.13 16.758% * 7.6064% (0.21 0.02 0.02) = 8.334% kept HG3 GLU- 75 - HN GLU- 45 18.57 +/- 4.30 8.437% * 14.0457% (0.39 0.02 0.02) = 7.747% kept HB VAL 80 - HN GLU- 45 22.31 +/- 4.31 2.100% * 33.8629% (0.95 0.02 0.02) = 4.648% kept HG3 MET 118 - HN GLU- 45 27.21 +/- 3.46 0.492% * 5.2715% (0.15 0.02 0.02) = 0.169% Distance limit 4.50 A violated in 19 structures by 5.35 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.11, 118.45 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 4.89, residual support = 22.0: O HB2 SER 88 - HN SER 88 2.98 +/- 0.47 87.848% * 80.5275% (0.94 10.0 4.90 21.99) = 97.098% kept HA ASN 89 - HN SER 88 4.64 +/- 0.57 10.974% * 19.2560% (0.92 1.0 4.88 22.47) = 2.900% kept HA2 GLY 71 - HN SER 88 16.90 +/- 4.78 1.029% * 0.0743% (0.87 1.0 0.02 0.02) = 0.001% HB THR 106 - HN SER 88 10.77 +/- 2.89 0.146% * 0.0179% (0.21 1.0 0.02 0.14) = 0.000% HA LYS+ 44 - HN SER 88 20.49 +/- 3.50 0.002% * 0.0378% (0.44 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 88 22.78 +/- 4.49 0.001% * 0.0615% (0.72 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 26.46 +/- 4.26 0.000% * 0.0249% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 3.38, residual support = 37.7: O HA VAL 87 - HN SER 88 3.29 +/- 0.27 29.161% * 39.9056% (0.53 10.0 2.73 49.51) = 59.948% kept * O HB3 SER 88 - HN SER 88 3.63 +/- 0.34 18.857% * 31.6008% (0.42 10.0 4.63 21.99) = 30.698% kept HA ASN 89 - HN SER 88 4.64 +/- 0.57 5.915% * 15.8660% (0.87 1.0 4.88 22.47) = 4.835% kept HD3 PRO 86 - HN SER 88 3.34 +/- 0.84 36.537% * 1.0943% (0.13 1.0 2.29 6.54) = 2.060% kept HB2 SER 85 - HN SER 88 5.09 +/- 1.38 6.215% * 4.3624% (0.82 1.0 1.43 0.20) = 1.397% kept HD2 PRO 86 - HN SER 88 4.81 +/- 0.62 2.978% * 6.9240% (0.92 1.0 2.00 6.54) = 1.062% kept HD2 PRO 116 - HN SER 88 7.96 +/- 1.17 0.272% * 0.0703% (0.94 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 88 13.86 +/- 5.03 0.059% * 0.0703% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 88 20.49 +/- 3.50 0.001% * 0.0505% (0.68 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 16.85 +/- 2.01 0.002% * 0.0170% (0.23 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 17.13 +/- 2.07 0.002% * 0.0123% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 88 22.11 +/- 3.26 0.001% * 0.0264% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 4.81, residual support = 49.5: * T HN VAL 87 - HN SER 88 2.08 +/- 0.33 99.968% * 99.7904% (0.93 10.00 4.81 49.51) = 100.000% kept HN ALA 93 - HN SER 88 10.36 +/- 1.83 0.032% * 0.0731% (0.68 1.00 0.02 0.02) = 0.000% HN THR 46 - HN SER 88 21.33 +/- 3.84 0.000% * 0.0987% (0.92 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 26.21 +/- 4.66 0.000% * 0.0378% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 5 chemical-shift based assignments, quality = 0.254, support = 4.8, residual support = 22.1: * HA ASN 89 - HN SER 88 4.64 +/- 0.57 87.155% * 79.4331% (0.24 4.88 22.47) = 98.296% kept HA PRO 116 - HN SER 88 8.05 +/- 1.52 6.255% * 17.9786% (0.94 0.29 0.02) = 1.597% kept HA LYS+ 113 - HN SER 88 9.34 +/- 2.42 5.271% * 1.1312% (0.85 0.02 0.02) = 0.085% HA ASP- 115 - HN SER 88 9.94 +/- 1.40 1.298% * 1.2363% (0.92 0.02 0.02) = 0.023% HA VAL 40 - HN SER 88 20.86 +/- 3.33 0.020% * 0.2209% (0.17 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.39, 8.11, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 4.95, residual support = 22.0: * O HA SER 88 - HN SER 88 2.73 +/- 0.20 93.967% * 84.2494% (0.94 10.0 4.95 21.99) = 98.910% kept HA ASN 89 - HN SER 88 4.64 +/- 0.57 5.685% * 15.3480% (0.70 1.0 4.88 22.47) = 1.090% kept HA CYS 121 - HN SER 88 11.37 +/- 3.69 0.270% * 0.0148% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 88 12.04 +/- 1.80 0.021% * 0.0817% (0.91 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 19.48 +/- 5.48 0.034% * 0.0130% (0.15 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 88 22.35 +/- 4.28 0.009% * 0.0316% (0.35 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 23.17 +/- 4.33 0.006% * 0.0477% (0.53 1.0 0.02 0.02) = 0.000% HA THR 24 - HN SER 88 20.52 +/- 4.56 0.004% * 0.0346% (0.39 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 24.24 +/- 4.43 0.001% * 0.0704% (0.79 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 25.77 +/- 5.16 0.000% * 0.0511% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 23.37 +/- 4.94 0.001% * 0.0410% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 21.05 +/- 4.16 0.001% * 0.0167% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 6 chemical-shift based assignments, quality = 0.148, support = 4.87, residual support = 22.4: * HA ASN 89 - HN SER 88 4.64 +/- 0.57 88.409% * 93.9494% (0.15 4.88 22.47) = 99.794% kept HA GLN 102 - HN SER 88 7.74 +/- 2.06 8.856% * 1.6805% (0.65 0.02 1.20) = 0.179% HA SER 69 - HN SER 88 17.93 +/- 3.94 1.855% * 0.9182% (0.35 0.02 0.02) = 0.020% HA ILE 19 - HN SER 88 11.03 +/- 1.50 0.759% * 0.4842% (0.19 0.02 0.02) = 0.004% HA ALA 33 - HN SER 88 16.94 +/- 2.76 0.062% * 1.6805% (0.65 0.02 0.02) = 0.001% HA HIS+ 98 - HN SER 88 16.39 +/- 1.81 0.060% * 1.2872% (0.50 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 773 (0.91, 8.11, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 6.32, residual support = 49.3: * QG2 VAL 87 - HN SER 88 3.06 +/- 0.72 88.746% * 88.9438% (0.87 6.35 49.51) = 99.663% kept QG2 VAL 105 - HN SER 88 8.18 +/- 1.92 2.824% * 9.1196% (0.76 0.75 1.72) = 0.325% QG1 VAL 122 - HN SER 88 10.29 +/- 3.28 3.260% * 0.0844% (0.26 0.02 0.02) = 0.003% QG2 VAL 73 - HN SER 88 9.46 +/- 2.04 1.060% * 0.2432% (0.76 0.02 0.02) = 0.003% QD1 LEU 17 - HN SER 88 7.14 +/- 1.53 2.963% * 0.0844% (0.26 0.02 0.32) = 0.003% QG1 VAL 105 - HN SER 88 9.14 +/- 2.00 0.632% * 0.0757% (0.24 0.02 1.72) = 0.001% HG LEU 74 - HN SER 88 10.61 +/- 2.23 0.150% * 0.1785% (0.55 0.02 0.02) = 0.000% QG1 VAL 80 - HN SER 88 10.85 +/- 2.46 0.180% * 0.1249% (0.39 0.02 0.02) = 0.000% QD1 LEU 67 - HN SER 88 16.99 +/- 3.28 0.044% * 0.2724% (0.85 0.02 0.02) = 0.000% QG2 VAL 99 - HN SER 88 12.96 +/- 2.10 0.036% * 0.2321% (0.72 0.02 0.02) = 0.000% HG13 ILE 68 - HN SER 88 17.51 +/- 4.50 0.024% * 0.2873% (0.89 0.02 0.02) = 0.000% QG1 VAL 47 - HN SER 88 16.98 +/- 3.36 0.013% * 0.2537% (0.79 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 13.00 +/- 3.98 0.055% * 0.0469% (0.15 0.02 0.02) = 0.000% QG2 VAL 47 - HN SER 88 17.22 +/- 3.21 0.013% * 0.0532% (0.17 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 2.97, residual support = 20.0: * HG3 LYS+ 44 - HN LYS+ 44 3.33 +/- 0.74 88.353% * 88.7964% (0.90 2.98 20.14) = 98.701% kept QD1 ILE 68 - HN LYS+ 44 6.31 +/- 1.56 9.971% * 10.3136% (0.14 2.25 10.01) = 1.294% kept HG3 LYS+ 66 - HN LYS+ 44 8.63 +/- 2.02 1.439% * 0.2447% (0.37 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 44 13.91 +/- 3.74 0.192% * 0.1291% (0.20 0.02 0.02) = 0.000% HG12 ILE 100 - HN LYS+ 44 14.84 +/- 2.55 0.044% * 0.5162% (0.78 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN LYS+ 44 12.42 +/- 3.39 61.536% * 25.3131% (0.40 0.02 0.02) = 67.784% kept HG2 GLU- 56 - HN LYS+ 44 15.79 +/- 4.00 17.549% * 21.6649% (0.34 0.02 0.02) = 16.544% kept HB VAL 80 - HN LYS+ 44 21.64 +/- 4.34 4.938% * 44.1152% (0.69 0.02 0.02) = 9.480% kept HG3 GLU- 75 - HN LYS+ 44 17.78 +/- 4.14 15.977% * 8.9067% (0.14 0.02 0.02) = 6.193% kept Reference assignment not found: HB2 LYS+ 44 - HN LYS+ 44 Distance limit 4.53 A violated in 20 structures by 6.49 A, eliminated. Peak unassigned. Peak 777 (3.52, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.337, support = 0.812, residual support = 0.484: HA1 GLY 30 - HN LYS+ 44 9.63 +/- 2.80 29.736% * 43.2217% (0.20 1.40 0.78) = 39.951% kept HA ILE 48 - HN LYS+ 44 7.81 +/- 1.13 43.488% * 27.4000% (0.42 0.43 0.40) = 37.039% kept HB3 SER 69 - HN LYS+ 44 9.72 +/- 2.60 26.358% * 28.0639% (0.44 0.42 0.10) = 22.993% kept HA ASN 89 - HN LYS+ 44 18.00 +/- 2.58 0.417% * 1.3143% (0.43 0.02 0.02) = 0.017% Reference assignment not found: HA LYS+ 44 - HN LYS+ 44 Distance limit 4.82 A violated in 14 structures by 1.67 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.645, support = 4.05, residual support = 8.39: * HB2 LEU 43 - HN LYS+ 44 3.78 +/- 0.38 42.341% * 70.7843% (0.85 3.56 8.39) = 66.734% kept HB3 LEU 43 - HN LYS+ 44 3.56 +/- 0.83 56.794% * 26.3026% (0.23 5.02 8.39) = 33.262% kept HB VAL 65 - HN LYS+ 44 9.28 +/- 2.23 0.486% * 0.2718% (0.58 0.02 0.02) = 0.003% HA1 GLY 58 - HN LYS+ 44 12.42 +/- 3.39 0.312% * 0.0714% (0.15 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 44 16.67 +/- 3.49 0.013% * 0.4138% (0.89 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LYS+ 44 14.93 +/- 3.89 0.036% * 0.0935% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 44 15.56 +/- 2.37 0.009% * 0.2045% (0.44 0.02 0.02) = 0.000% HB VAL 87 - HN LYS+ 44 23.60 +/- 3.89 0.003% * 0.2886% (0.62 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 44 24.97 +/- 5.77 0.002% * 0.3878% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 44 22.49 +/- 3.19 0.002% * 0.4191% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 44 23.23 +/- 3.40 0.002% * 0.4118% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 44 28.46 +/- 4.79 0.000% * 0.3509% (0.75 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 3.75, residual support = 24.4: * T HN GLU- 45 - HN LYS+ 44 2.61 +/- 0.43 99.716% * 99.3966% (0.62 10.00 3.75 24.39) = 100.000% kept HN ALA 33 - HN LYS+ 44 11.04 +/- 3.01 0.276% * 0.1396% (0.87 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN LYS+ 44 16.01 +/- 2.62 0.007% * 0.0595% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 20.95 +/- 3.15 0.001% * 0.0649% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN LYS+ 44 25.38 +/- 2.92 0.000% * 0.1434% (0.90 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN LYS+ 44 28.33 +/- 3.54 0.000% * 0.1255% (0.78 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN LYS+ 44 28.23 +/- 3.80 0.000% * 0.0704% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.504, support = 1.79, residual support = 2.69: HB3 LEU 67 - HN LYS+ 44 6.41 +/- 1.85 82.816% * 86.6852% (0.50 1.81 2.72) = 98.738% kept QB ALA 70 - HN LYS+ 44 11.07 +/- 1.65 7.862% * 11.1559% (0.88 0.13 0.02) = 1.206% kept HG LEU 74 - HN LYS+ 44 13.91 +/- 3.74 6.690% * 0.4042% (0.21 0.02 0.02) = 0.037% HB2 LYS+ 72 - HN LYS+ 44 15.12 +/- 3.36 1.357% * 0.5762% (0.30 0.02 0.02) = 0.011% HG3 LYS+ 72 - HN LYS+ 44 15.89 +/- 3.71 1.237% * 0.4212% (0.22 0.02 0.02) = 0.007% HD3 LYS+ 108 - HN LYS+ 44 27.41 +/- 3.82 0.039% * 0.7573% (0.40 0.02 0.02) = 0.000% Reference assignment not found: HB3 LEU 43 - HN LYS+ 44 Distance limit 4.84 A violated in 13 structures by 1.71 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.789, support = 1.68, residual support = 5.36: * QG1 VAL 47 - HN LYS+ 44 5.93 +/- 1.32 25.244% * 28.7416% (0.81 1.68 4.27) = 40.415% kept HG13 ILE 68 - HN LYS+ 44 7.04 +/- 1.57 15.277% * 30.3785% (0.89 1.63 10.01) = 25.851% kept QD1 LEU 67 - HN LYS+ 44 6.89 +/- 1.62 13.957% * 32.4177% (0.85 1.80 2.72) = 25.202% kept QG2 VAL 47 - HN LYS+ 44 6.22 +/- 1.72 23.605% * 6.3863% (0.20 1.51 4.27) = 8.397% kept QG1 VAL 40 - HN LYS+ 44 6.26 +/- 1.00 16.149% * 0.0667% (0.16 0.02 0.02) = 0.060% HG LEU 74 - HN LYS+ 44 13.91 +/- 3.74 3.401% * 0.2217% (0.53 0.02 0.02) = 0.042% QG2 VAL 99 - HN LYS+ 44 12.56 +/- 2.87 1.808% * 0.2617% (0.62 0.02 0.02) = 0.026% QG2 VAL 73 - HN LYS+ 44 12.82 +/- 2.03 0.269% * 0.2766% (0.66 0.02 0.02) = 0.004% QG2 VAL 105 - HN LYS+ 44 18.19 +/- 2.96 0.035% * 0.3305% (0.78 0.02 0.02) = 0.001% QG2 VAL 87 - HN LYS+ 44 19.25 +/- 3.36 0.028% * 0.3677% (0.87 0.02 0.02) = 0.001% QD1 LEU 17 - HN LYS+ 44 15.39 +/- 3.02 0.113% * 0.0848% (0.20 0.02 0.02) = 0.001% QG1 VAL 80 - HN LYS+ 44 18.24 +/- 3.58 0.044% * 0.1854% (0.44 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 44 21.77 +/- 4.54 0.028% * 0.1300% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 44 19.09 +/- 2.92 0.024% * 0.0754% (0.18 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 44 21.68 +/- 4.80 0.016% * 0.0754% (0.18 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 1 structures by 0.08 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 3.14, residual support = 20.1: O HB3 LYS+ 44 - HN LYS+ 44 2.77 +/- 0.55 98.816% * 99.1112% (0.87 10.0 3.14 20.14) = 99.999% kept HG2 PRO 31 - HN LYS+ 44 10.62 +/- 3.59 1.098% * 0.0822% (0.72 1.0 0.02 1.67) = 0.001% HB3 LYS+ 63 - HN LYS+ 44 12.43 +/- 2.61 0.043% * 0.0948% (0.83 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 44 16.17 +/- 2.96 0.012% * 0.0460% (0.41 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 44 14.92 +/- 2.29 0.015% * 0.0203% (0.18 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 44 16.19 +/- 2.69 0.006% * 0.0350% (0.31 1.0 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 44 20.92 +/- 4.85 0.002% * 0.1025% (0.90 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 44 16.23 +/- 2.12 0.006% * 0.0350% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 44 23.75 +/- 3.22 0.001% * 0.0785% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 44 26.75 +/- 3.55 0.000% * 0.1027% (0.90 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 44 26.58 +/- 3.70 0.000% * 0.1025% (0.90 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 44 27.06 +/- 3.66 0.000% * 0.1025% (0.90 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 44 25.99 +/- 3.66 0.000% * 0.0581% (0.51 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 44 27.88 +/- 3.91 0.000% * 0.0286% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.78, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 5.64, residual support = 20.1: O HA LYS+ 44 - HN LYS+ 44 2.85 +/- 0.07 99.607% * 93.4843% (0.24 10.0 5.64 20.14) = 99.977% kept HA ILE 48 - HN LYS+ 44 7.81 +/- 1.13 0.361% * 5.9814% (0.73 1.0 0.43 0.40) = 0.023% HB3 SER 27 - HN LYS+ 44 13.22 +/- 3.12 0.028% * 0.1823% (0.48 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 44 18.00 +/- 2.58 0.003% * 0.2834% (0.74 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN LYS+ 44 23.18 +/- 3.68 0.001% * 0.0686% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 17 chemical-shift based assignments, quality = 0.608, support = 3.72, residual support = 18.5: * O HA PRO 59 - HN LYS+ 60 2.96 +/- 0.48 77.276% * 81.2688% (0.60 10.0 3.72 18.50) = 94.732% kept HD3 PRO 59 - HN LYS+ 60 4.55 +/- 0.93 19.953% * 17.4903% (0.68 1.0 3.80 18.50) = 5.264% kept HA VAL 65 - HN LYS+ 60 9.67 +/- 3.00 2.230% * 0.1024% (0.76 1.0 0.02 0.02) = 0.003% HA GLU- 56 - HN LYS+ 60 10.19 +/- 1.81 0.165% * 0.1293% (0.96 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 60 11.78 +/- 2.54 0.058% * 0.0920% (0.68 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 60 10.01 +/- 2.39 0.178% * 0.0207% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 60 12.18 +/- 2.73 0.100% * 0.0265% (0.20 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 60 23.74 +/- 8.54 0.018% * 0.1202% (0.89 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 20.56 +/- 5.35 0.003% * 0.1328% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 60 19.71 +/- 4.02 0.005% * 0.0760% (0.56 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 60 20.83 +/- 4.55 0.002% * 0.1203% (0.89 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 23.07 +/- 5.57 0.002% * 0.1073% (0.80 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 22.63 +/- 5.05 0.002% * 0.0920% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 23.46 +/- 4.52 0.001% * 0.0867% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 26.74 +/- 7.23 0.001% * 0.0867% (0.64 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 19.58 +/- 4.52 0.004% * 0.0181% (0.13 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 24.72 +/- 6.24 0.001% * 0.0298% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.81, residual support = 17.0: * T HN THR 61 - HN LYS+ 60 3.43 +/- 0.59 98.972% * 99.9795% (0.96 10.00 4.81 17.03) = 100.000% kept HN GLU- 64 - HN LYS+ 60 8.29 +/- 1.40 1.028% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 4.58, residual support = 18.5: * O HB2 PRO 59 - HN LYS+ 60 2.97 +/- 0.91 57.563% * 48.4873% (0.94 10.0 4.21 18.50) = 56.421% kept O HB3 PRO 59 - HN LYS+ 60 3.19 +/- 0.86 42.058% * 51.2573% (1.00 10.0 5.06 18.50) = 43.579% kept HB2 LYS+ 66 - HN LYS+ 60 9.79 +/- 2.76 0.343% * 0.0495% (0.96 1.0 0.02 0.19) = 0.000% HG3 PRO 112 - HN LYS+ 60 23.40 +/- 7.84 0.015% * 0.0513% (1.00 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 60 21.56 +/- 5.41 0.013% * 0.0311% (0.60 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 60 20.09 +/- 4.10 0.003% * 0.0332% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 60 20.58 +/- 4.29 0.002% * 0.0332% (0.64 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 26.72 +/- 7.42 0.002% * 0.0128% (0.25 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 21.47 +/- 4.25 0.002% * 0.0175% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 29.44 +/- 7.02 0.000% * 0.0270% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 4.53, residual support = 23.8: * O HB3 LYS+ 60 - HN LYS+ 60 3.30 +/- 0.57 93.135% * 98.5642% (0.48 10.0 4.53 23.82) = 99.987% kept HD3 LYS+ 44 - HN LYS+ 60 11.84 +/- 3.25 4.501% * 0.1985% (0.98 1.0 0.02 0.02) = 0.010% QB ALA 42 - HN LYS+ 60 11.95 +/- 3.39 0.785% * 0.1621% (0.80 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HN LYS+ 60 9.91 +/- 2.41 0.577% * 0.1470% (0.72 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN LYS+ 60 13.99 +/- 5.42 0.916% * 0.0625% (0.31 1.0 0.02 0.79) = 0.001% QG2 THR 38 - HN LYS+ 60 15.26 +/- 3.20 0.026% * 0.1756% (0.86 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 60 21.96 +/- 8.37 0.020% * 0.1548% (0.76 1.0 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 60 18.25 +/- 3.78 0.010% * 0.1756% (0.86 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 27.44 +/- 7.85 0.008% * 0.1985% (0.98 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 60 17.54 +/- 4.86 0.020% * 0.0779% (0.38 1.0 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 60 23.52 +/- 4.97 0.003% * 0.0832% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 5.69, residual support = 23.8: * O HA LYS+ 60 - HN LYS+ 60 2.65 +/- 0.29 99.363% * 99.2198% (1.00 10.0 5.69 23.82) = 100.000% kept HA2 GLY 26 - HN LYS+ 60 11.04 +/- 3.83 0.253% * 0.0758% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 60 8.42 +/- 0.90 0.157% * 0.0973% (0.98 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 60 11.82 +/- 2.92 0.112% * 0.0829% (0.83 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 60 11.73 +/- 3.58 0.108% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 60 18.67 +/- 3.94 0.002% * 0.0973% (0.98 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 60 19.71 +/- 4.02 0.002% * 0.0990% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 21.37 +/- 4.61 0.001% * 0.0983% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LYS+ 60 20.83 +/- 4.55 0.001% * 0.0764% (0.77 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 22.82 +/- 5.15 0.001% * 0.0483% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 60 28.20 +/- 6.42 0.000% * 0.0642% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 8 chemical-shift based assignments, quality = 0.973, support = 4.56, residual support = 23.8: * HD3 LYS+ 60 - HN LYS+ 60 3.39 +/- 1.12 61.985% * 50.8422% (0.96 4.71 23.82) = 63.657% kept HG3 LYS+ 60 - HN LYS+ 60 3.71 +/- 0.90 37.276% * 48.2662% (1.00 4.31 23.82) = 36.341% kept HG13 ILE 29 - HN LYS+ 60 11.31 +/- 3.18 0.368% * 0.1089% (0.48 0.02 0.10) = 0.001% QG2 THR 24 - HN LYS+ 60 12.01 +/- 3.91 0.274% * 0.0840% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 60 15.61 +/- 3.32 0.060% * 0.1178% (0.52 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 60 16.11 +/- 4.00 0.028% * 0.2233% (0.99 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 60 22.59 +/- 4.76 0.007% * 0.1358% (0.60 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 60 21.67 +/- 4.29 0.002% * 0.2218% (0.99 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.992, support = 3.68, residual support = 18.2: * HG2 PRO 59 - HN LYS+ 60 4.19 +/- 1.00 80.224% * 90.2556% (1.00 3.73 18.50) = 98.574% kept QG2 ILE 48 - HN LYS+ 60 7.04 +/- 1.68 13.554% * 7.6405% (0.76 0.41 0.02) = 1.410% kept QG2 ILE 101 - HN LYS+ 60 15.67 +/- 5.32 0.962% * 0.4203% (0.86 0.02 0.02) = 0.006% HG LEU 67 - HN LYS+ 60 13.16 +/- 3.42 0.546% * 0.4835% (0.99 0.02 0.02) = 0.004% QG2 VAL 40 - HN LYS+ 60 12.63 +/- 3.63 1.207% * 0.1496% (0.31 0.02 0.02) = 0.002% QG1 VAL 62 - HN LYS+ 60 8.22 +/- 0.59 2.390% * 0.0748% (0.15 0.02 0.15) = 0.002% QD1 ILE 19 - HN LYS+ 60 13.80 +/- 3.62 0.194% * 0.3328% (0.68 0.02 0.02) = 0.001% QD1 ILE 68 - HN LYS+ 60 11.83 +/- 3.15 0.804% * 0.0748% (0.15 0.02 0.02) = 0.001% HG12 ILE 19 - HN LYS+ 60 16.90 +/- 4.48 0.063% * 0.2743% (0.56 0.02 0.02) = 0.000% QG2 VAL 94 - HN LYS+ 60 15.92 +/- 3.29 0.056% * 0.2939% (0.60 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 3.04, residual support = 8.61: * T HN GLY 26 - HN ASP- 25 2.40 +/- 0.35 99.994% * 99.8220% (0.86 10.00 3.04 8.61) = 100.000% kept HN SER 88 - HN ASP- 25 20.14 +/- 5.02 0.003% * 0.1128% (0.98 1.00 0.02 0.02) = 0.000% HN VAL 122 - HN ASP- 25 23.23 +/- 8.16 0.004% * 0.0652% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 24.3: * O HB2 ASP- 25 - HN ASP- 25 2.65 +/- 0.48 99.727% * 99.6725% (1.00 10.0 3.27 24.31) = 100.000% kept HA1 GLY 58 - HN ASP- 25 9.99 +/- 2.35 0.224% * 0.0992% (0.99 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 25 12.29 +/- 2.95 0.044% * 0.0995% (0.99 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 25 25.35 +/- 4.08 0.002% * 0.0501% (0.50 1.0 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 20.68 +/- 2.71 0.001% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HN ASP- 25 23.57 +/- 4.96 0.001% * 0.0340% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 4.61, residual support = 11.0: * HN THR 24 - HN ASP- 25 2.51 +/- 0.18 100.000% *100.0000% (0.76 4.61 11.02) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 3.87, residual support = 24.3: * O HA ASP- 25 - HN ASP- 25 2.88 +/- 0.03 99.990% * 99.9200% (0.86 10.0 3.87 24.31) = 100.000% kept HA ASN 89 - HN ASP- 25 18.48 +/- 4.15 0.009% * 0.0544% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HN ASP- 25 21.67 +/- 2.93 0.001% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 24.3: * O HB3 ASP- 25 - HN ASP- 25 2.98 +/- 0.47 99.496% * 99.8708% (1.00 10.0 3.27 24.31) = 100.000% kept HA VAL 47 - HN ASP- 25 11.10 +/- 2.98 0.248% * 0.0964% (0.96 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 25 9.99 +/- 2.35 0.256% * 0.0328% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 11 chemical-shift based assignments, quality = 0.76, support = 3.16, residual support = 11.0: * O HA THR 24 - HN ASP- 25 3.52 +/- 0.08 97.964% * 99.3762% (0.76 10.0 3.16 11.02) = 99.999% kept HA TRP 51 - HN ASP- 25 9.93 +/- 2.85 0.965% * 0.0633% (0.48 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN ASP- 25 11.96 +/- 2.56 0.393% * 0.0362% (0.28 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 25 19.75 +/- 5.19 0.097% * 0.1086% (0.83 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASP- 25 12.59 +/- 4.07 0.395% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 25 24.33 +/- 4.60 0.114% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 25 18.48 +/- 4.15 0.027% * 0.0956% (0.73 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 25 15.66 +/- 2.46 0.019% * 0.0633% (0.48 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN ASP- 25 24.05 +/- 8.05 0.012% * 0.0583% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASP- 25 19.86 +/- 1.97 0.004% * 0.1228% (0.94 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 22.07 +/- 3.51 0.010% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 801 (1.73, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.92, support = 0.02, residual support = 0.02: HB ILE 48 - HN ASP- 25 10.78 +/- 2.62 56.128% * 52.6641% (0.96 0.02 0.02) = 58.735% kept HB3 GLU- 50 - HN ASP- 25 11.28 +/- 2.85 43.872% * 47.3359% (0.86 0.02 0.02) = 41.265% kept Distance limit 4.83 A violated in 19 structures by 4.19 A, eliminated. Peak unassigned. Peak 802 (1.92, 7.61, 117.98 ppm): 15 chemical-shift based assignments, quality = 0.992, support = 2.05, residual support = 2.99: * HB2 LEU 23 - HN ASP- 25 4.14 +/- 0.71 92.012% * 92.6621% (0.99 2.05 2.99) = 99.941% kept HB3 GLU- 56 - HN ASP- 25 11.67 +/- 3.68 1.965% * 0.9060% (1.00 0.02 0.02) = 0.021% HB ILE 29 - HN ASP- 25 9.24 +/- 1.51 2.023% * 0.7859% (0.86 0.02 0.13) = 0.019% HG2 PRO 112 - HN ASP- 25 19.28 +/- 7.20 0.796% * 0.4767% (0.52 0.02 0.02) = 0.004% HB3 GLN 102 - HN ASP- 25 15.92 +/- 5.07 0.514% * 0.6924% (0.76 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN ASP- 25 14.88 +/- 3.71 0.330% * 0.8364% (0.92 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN ASP- 25 9.74 +/- 2.37 1.553% * 0.1587% (0.17 0.02 0.02) = 0.003% HB3 GLU- 54 - HN ASP- 25 11.97 +/- 1.90 0.333% * 0.6579% (0.72 0.02 0.02) = 0.003% HB2 PRO 116 - HN ASP- 25 21.53 +/- 6.26 0.139% * 0.5495% (0.60 0.02 0.02) = 0.001% HB3 PRO 35 - HN ASP- 25 24.69 +/- 3.91 0.048% * 0.8744% (0.96 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 25 24.24 +/- 7.04 0.087% * 0.3090% (0.34 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 25 23.26 +/- 7.80 0.049% * 0.5129% (0.56 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 25 14.96 +/- 2.75 0.111% * 0.1398% (0.15 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ASP- 25 17.95 +/- 2.95 0.032% * 0.1587% (0.17 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 25 21.79 +/- 2.84 0.008% * 0.2796% (0.31 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 4.2, residual support = 8.59: QG2 THR 24 - HN ASP- 25 3.35 +/- 0.66 56.707% * 60.9720% (0.98 4.68 11.02) = 69.733% kept * HB3 LEU 23 - HN ASP- 25 3.88 +/- 1.17 39.472% * 38.0069% (0.92 3.10 2.99) = 30.257% kept HD3 LYS+ 60 - HN ASP- 25 12.71 +/- 5.23 2.739% * 0.1093% (0.41 0.02 0.02) = 0.006% HG13 ILE 29 - HN ASP- 25 9.29 +/- 1.66 0.664% * 0.2454% (0.92 0.02 0.13) = 0.003% HG3 LYS+ 60 - HN ASP- 25 12.83 +/- 4.92 0.382% * 0.0739% (0.28 0.02 0.02) = 0.001% QG2 VAL 80 - HN ASP- 25 20.12 +/- 4.41 0.012% * 0.1612% (0.60 0.02 0.02) = 0.000% HB3 LEU 90 - HN ASP- 25 20.60 +/- 4.69 0.004% * 0.2220% (0.83 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 25 15.62 +/- 1.29 0.008% * 0.0820% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN ASP- 25 16.77 +/- 2.41 0.009% * 0.0367% (0.14 0.02 0.02) = 0.000% HG LEU 17 - HN ASP- 25 19.61 +/- 2.82 0.003% * 0.0907% (0.34 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 2.3, residual support = 7.86: * O HB THR 39 - HN THR 39 3.18 +/- 0.43 75.871% * 94.6955% (0.99 10.0 2.28 7.76) = 98.442% kept HB THR 38 - HN THR 39 4.01 +/- 0.48 23.241% * 4.8903% (0.34 1.0 3.03 13.83) = 1.557% kept HB THR 95 - HN THR 39 13.86 +/- 4.18 0.744% * 0.0688% (0.72 1.0 0.02 0.02) = 0.001% HA LYS+ 44 - HN THR 39 10.35 +/- 1.13 0.091% * 0.0942% (0.98 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 39 17.98 +/- 4.97 0.041% * 0.0886% (0.93 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 39 19.46 +/- 2.98 0.007% * 0.0939% (0.98 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - HN THR 39 18.73 +/- 3.42 0.005% * 0.0688% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.968, support = 2.25, residual support = 7.66: * QG2 THR 39 - HN THR 39 2.95 +/- 0.78 72.710% * 89.9981% (0.99 2.29 7.76) = 97.566% kept QB ALA 42 - HN THR 39 4.07 +/- 1.01 27.241% * 5.9930% (0.15 0.99 3.73) = 2.434% kept HB2 LYS+ 20 - HN THR 39 16.44 +/- 2.77 0.006% * 0.7805% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 16.43 +/- 2.68 0.006% * 0.7269% (0.91 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 39 13.13 +/- 2.77 0.016% * 0.2431% (0.31 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 15.72 +/- 2.82 0.007% * 0.4143% (0.52 0.02 0.02) = 0.000% HG LEU 74 - HN THR 39 15.42 +/- 3.07 0.007% * 0.3846% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 39 16.53 +/- 2.80 0.005% * 0.4458% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 39 20.61 +/- 5.40 0.002% * 0.7449% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 39 19.30 +/- 3.51 0.002% * 0.2686% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 11 chemical-shift based assignments, quality = 0.219, support = 0.746, residual support = 0.947: * HG LEU 43 - HN THR 39 6.04 +/- 1.81 87.699% * 61.8175% (0.22 0.75 0.95) = 99.407% kept HG13 ILE 29 - HN THR 39 14.62 +/- 2.77 1.780% * 5.9289% (0.79 0.02 0.02) = 0.193% HG3 LYS+ 60 - HN THR 39 16.28 +/- 4.74 3.959% * 1.2967% (0.17 0.02 0.02) = 0.094% HD3 LYS+ 60 - HN THR 39 16.27 +/- 4.75 2.347% * 2.0587% (0.27 0.02 0.02) = 0.089% QG2 THR 24 - HN THR 39 19.23 +/- 2.65 0.353% * 6.6404% (0.89 0.02 0.02) = 0.043% HB3 LEU 23 - HN THR 39 18.66 +/- 2.70 0.281% * 7.3388% (0.98 0.02 0.02) = 0.038% HB ILE 19 - HN THR 39 13.14 +/- 2.65 1.342% * 1.4653% (0.20 0.02 0.02) = 0.036% QG2 VAL 80 - HN THR 39 18.86 +/- 4.08 0.298% * 5.6586% (0.76 0.02 0.02) = 0.031% HB3 LEU 90 - HN THR 39 20.61 +/- 4.66 0.308% * 5.0861% (0.68 0.02 0.02) = 0.029% HG LEU 17 - HN THR 39 19.46 +/- 4.14 0.778% * 1.6485% (0.22 0.02 0.02) = 0.024% HG LEU 74 - HN THR 39 15.42 +/- 3.07 0.856% * 1.0604% (0.14 0.02 0.02) = 0.017% Distance limit 4.56 A violated in 10 structures by 1.59 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 1.05, residual support = 2.1: HA VAL 40 - HN THR 39 4.89 +/- 0.33 98.280% * 95.4824% (0.72 1.05 2.10) = 99.980% kept HA PRO 31 - HN THR 39 12.43 +/- 2.88 1.308% * 1.2157% (0.48 0.02 0.02) = 0.017% HA2 GLY 30 - HN THR 39 14.23 +/- 2.80 0.344% * 0.5560% (0.22 0.02 0.02) = 0.002% HA ASN 89 - HN THR 39 19.46 +/- 2.98 0.065% * 0.7460% (0.30 0.02 0.02) = 0.001% HA MET 118 - HN THR 39 29.61 +/- 4.31 0.004% * 1.9998% (0.79 0.02 0.02) = 0.000% Reference assignment not found: HA THR 39 - HN THR 39 Distance limit 5.10 A violated in 0 structures by 0.04 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 8.78 +/- 2.38 89.139% * 17.8046% (0.52 0.02 0.02) = 84.292% kept HN ILE 101 - HN THR 39 19.46 +/- 4.19 5.091% * 29.3549% (0.86 0.02 0.02) = 7.937% kept HN VAL 62 - HN THR 39 17.08 +/- 3.21 4.542% * 24.5738% (0.72 0.02 0.02) = 5.927% kept HN GLU- 56 - HN THR 39 21.36 +/- 3.59 1.228% * 28.2666% (0.83 0.02 0.02) = 1.843% kept Distance limit 5.50 A violated in 16 structures by 3.06 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 1 chemical-shift based assignment, quality = 0.6, support = 1.81, residual support = 3.73: * T HN ALA 42 - HN THR 39 4.78 +/- 0.59 100.000% *100.0000% (0.60 10.00 1.81 3.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 4.03, residual support = 13.8: * T HN THR 38 - HN THR 39 4.54 +/- 0.09 95.788% * 99.5917% (0.64 10.00 4.03 13.83) = 99.994% kept HN LYS+ 44 - HN THR 39 8.02 +/- 1.07 4.117% * 0.1381% (0.89 1.00 0.02 0.02) = 0.006% HN LEU 90 - HN THR 39 20.19 +/- 3.77 0.075% * 0.1526% (0.98 1.00 0.02 0.02) = 0.000% HD22 ASN 89 - HN THR 39 20.29 +/- 3.41 0.019% * 0.1177% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 2.69, residual support = 7.58: O HA2 GLY 26 - HN SER 27 2.73 +/- 0.54 55.128% * 47.1016% (0.87 10.0 2.28 7.58) = 53.443% kept * O HA1 GLY 26 - HN SER 27 2.83 +/- 0.44 43.454% * 52.0553% (0.96 10.0 3.15 7.58) = 46.557% kept HA ASN 89 - HN SER 27 16.76 +/- 4.93 0.047% * 0.5759% (0.77 1.0 0.28 0.02) = 0.001% HA TRP 51 - HN SER 27 8.95 +/- 3.07 1.302% * 0.0104% (0.19 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 13.51 +/- 3.86 0.021% * 0.0297% (0.55 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 12.39 +/- 3.54 0.019% * 0.0256% (0.47 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN SER 27 13.53 +/- 3.33 0.015% * 0.0197% (0.36 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 21.74 +/- 4.07 0.009% * 0.0216% (0.40 1.0 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 19.25 +/- 3.65 0.003% * 0.0319% (0.59 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 27 17.47 +/- 2.63 0.001% * 0.0522% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 27 23.10 +/- 6.11 0.001% * 0.0507% (0.94 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN SER 27 18.18 +/- 1.96 0.000% * 0.0256% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 2.98, residual support = 5.04: * O HB3 SER 27 - HN SER 27 3.41 +/- 0.37 90.926% * 83.9751% (0.59 10.0 2.99 5.04) = 98.688% kept HA ILE 48 - HN SER 27 7.49 +/- 4.69 6.980% * 14.3837% (0.79 1.0 2.54 5.32) = 1.298% kept HA ASN 89 - HN SER 27 16.76 +/- 4.93 0.671% * 1.5620% (0.79 1.0 0.28 0.02) = 0.014% HD3 PRO 104 - HN SER 27 16.91 +/- 5.43 0.969% * 0.0214% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 27 10.22 +/- 2.74 0.438% * 0.0364% (0.25 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 27 19.31 +/- 5.89 0.017% * 0.0214% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 2.08, residual support = 5.01: * O HA SER 27 - HN SER 27 2.72 +/- 0.24 96.127% * 83.2029% (0.67 10.0 2.09 5.04) = 99.559% kept HA ILE 48 - HN SER 27 7.49 +/- 4.69 2.276% * 15.3935% (0.97 1.0 2.54 5.32) = 0.436% HA ASN 89 - HN SER 27 16.76 +/- 4.93 0.188% * 1.1856% (0.69 1.0 0.28 0.02) = 0.003% HD2 PRO 52 - HN SER 27 10.16 +/- 3.13 1.407% * 0.1169% (0.94 1.0 0.02 0.02) = 0.002% HA LYS+ 81 - HN SER 27 22.35 +/- 5.47 0.002% * 0.1012% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 816 (3.51, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 2.47, residual support = 5.15: HA ILE 48 - HN SER 27 7.49 +/- 4.69 76.433% * 79.9881% (0.40 2.54 5.32) = 96.737% kept HA ASN 89 - HN SER 27 16.76 +/- 4.93 14.443% * 9.5673% (0.45 0.28 0.02) = 2.186% kept HA1 GLY 30 - HN SER 27 10.04 +/- 1.05 7.194% * 9.0938% (0.59 0.20 0.02) = 1.035% kept HB3 SER 69 - HN SER 27 16.44 +/- 3.39 1.931% * 1.3509% (0.87 0.02 0.02) = 0.041% Distance limit 5.19 A violated in 2 structures by 0.35 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 2.43, residual support = 5.02: HA ILE 48 - HN SER 27 7.49 +/- 4.69 74.881% * 57.8387% (0.46 2.54 5.32) = 94.393% kept HB3 SER 88 - HN SER 27 17.95 +/- 6.26 6.971% * 26.6642% (0.89 0.60 0.02) = 4.051% kept HA ASN 89 - HN SER 27 16.76 +/- 4.93 5.457% * 11.9223% (0.87 0.28 0.02) = 1.418% kept HA LYS+ 44 - HN SER 27 10.22 +/- 2.74 7.209% * 0.5734% (0.58 0.02 0.02) = 0.090% HD3 PRO 86 - HN SER 27 18.47 +/- 5.29 0.788% * 0.9049% (0.92 0.02 0.02) = 0.016% HA VAL 125 - HN SER 27 22.82 +/- 7.25 2.241% * 0.2660% (0.27 0.02 0.02) = 0.013% HB2 SER 85 - HN SER 27 18.11 +/- 4.73 0.734% * 0.5033% (0.51 0.02 0.02) = 0.008% HA VAL 87 - HN SER 27 20.28 +/- 5.98 0.304% * 0.7990% (0.81 0.02 0.02) = 0.005% HD2 PRO 86 - HN SER 27 18.72 +/- 5.19 0.649% * 0.1675% (0.17 0.02 0.02) = 0.002% HD2 PRO 116 - HN SER 27 19.82 +/- 6.51 0.482% * 0.2130% (0.22 0.02 0.02) = 0.002% HA2 GLY 92 - HN SER 27 20.00 +/- 4.42 0.284% * 0.1476% (0.15 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 7 structures by 1.11 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.583, support = 0.742, residual support = 5.26: HB ILE 48 - HN SER 27 8.33 +/- 3.84 47.672% * 96.7914% (0.59 0.75 5.32) = 98.903% kept HB3 GLU- 50 - HN SER 27 9.21 +/- 3.07 31.441% * 0.8422% (0.19 0.02 0.02) = 0.568% kept HD3 LYS+ 55 - HN SER 27 10.83 +/- 3.61 12.564% * 1.1832% (0.27 0.02 0.02) = 0.319% HB VAL 99 - HN SER 27 13.12 +/- 2.94 8.324% * 1.1832% (0.27 0.02 0.02) = 0.211% Distance limit 5.48 A violated in 11 structures by 1.66 A, kept. Peak 819 (8.18, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 0.02, residual support = 0.02: HN GLU- 45 - HN SER 27 11.30 +/- 1.87 59.768% * 3.9693% (0.15 0.02 0.02) = 26.577% kept HN ALA 33 - HN SER 27 15.61 +/- 1.87 11.508% * 18.6804% (0.70 0.02 0.02) = 24.081% kept HN LYS+ 120 - HN SER 27 24.66 +/- 7.65 6.529% * 25.4976% (0.96 0.02 0.02) = 18.648% kept HN SER 41 - HN SER 27 16.17 +/- 3.22 10.367% * 13.5346% (0.51 0.02 0.02) = 15.718% kept HN ASN 119 - HN SER 27 24.54 +/- 7.49 2.734% * 22.3148% (0.84 0.02 0.02) = 6.836% kept HN LYS+ 117 - HN SER 27 21.57 +/- 6.00 4.535% * 12.5218% (0.47 0.02 0.02) = 6.362% kept HN SER 77 - HN SER 27 20.43 +/- 3.91 4.559% * 3.4815% (0.13 0.02 0.02) = 1.778% kept Distance limit 4.68 A violated in 19 structures by 5.11 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 2.0, residual support = 1.88: * HA2 GLY 26 - HN ASP- 28 4.41 +/- 0.52 52.110% * 52.5938% (0.98 2.25 1.88) = 64.773% kept HA1 GLY 26 - HN ASP- 28 4.59 +/- 0.81 43.715% * 33.9678% (0.92 1.54 1.88) = 35.095% kept HA ASN 89 - HN ASP- 28 15.47 +/- 4.13 0.450% * 10.7865% (0.79 0.57 0.02) = 0.115% HA TRP 51 - HN ASP- 28 10.02 +/- 2.47 2.477% * 0.1472% (0.31 0.02 0.02) = 0.009% HA LYS+ 60 - HN ASP- 28 12.76 +/- 3.32 0.546% * 0.3084% (0.65 0.02 0.02) = 0.004% HA ASN 57 - HN ASP- 28 14.55 +/- 3.29 0.195% * 0.2509% (0.53 0.02 0.02) = 0.001% HB THR 61 - HN ASP- 28 14.07 +/- 3.19 0.202% * 0.1960% (0.41 0.02 0.02) = 0.001% HA VAL 73 - HN ASP- 28 15.91 +/- 2.73 0.076% * 0.4756% (1.00 0.02 0.02) = 0.001% HA ALA 37 - HN ASP- 28 20.64 +/- 4.12 0.129% * 0.2699% (0.57 0.02 0.02) = 0.001% HA THR 38 - HN ASP- 28 18.20 +/- 3.83 0.069% * 0.3644% (0.76 0.02 0.02) = 0.001% HA VAL 94 - HN ASP- 28 16.73 +/- 2.00 0.024% * 0.1626% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASP- 28 22.32 +/- 5.13 0.007% * 0.4768% (1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.20 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 9 chemical-shift based assignments, quality = 0.599, support = 0.375, residual support = 0.18: HA ILE 48 - HN ASP- 28 7.86 +/- 4.12 65.511% * 21.7936% (0.51 0.32 0.24) = 73.068% kept HA ASN 89 - HN ASP- 28 15.47 +/- 4.13 7.027% * 68.6720% (0.89 0.57 0.02) = 24.697% kept HA LYS+ 44 - HN ASP- 28 9.62 +/- 2.54 15.977% * 1.5036% (0.56 0.02 0.02) = 1.229% kept HB3 SER 88 - HN ASP- 28 16.84 +/- 5.55 5.369% * 1.7314% (0.65 0.02 0.02) = 0.476% HD3 PRO 86 - HN ASP- 28 17.26 +/- 4.62 2.916% * 2.6235% (0.98 0.02 0.02) = 0.391% HA2 GLY 92 - HN ASP- 28 18.50 +/- 4.13 0.791% * 1.0045% (0.37 0.02 0.02) = 0.041% HB2 SER 85 - HN ASP- 28 16.92 +/- 4.10 1.091% * 0.6674% (0.25 0.02 0.02) = 0.037% HA VAL 87 - HN ASP- 28 19.25 +/- 5.27 0.472% * 1.4082% (0.53 0.02 0.02) = 0.034% HD3 PRO 116 - HN ASP- 28 19.40 +/- 5.67 0.846% * 0.5959% (0.22 0.02 0.02) = 0.026% Distance limit 4.30 A violated in 13 structures by 1.93 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 827 (3.75, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 3.11, residual support = 5.75: * HB3 SER 27 - HN ASP- 28 2.87 +/- 0.70 94.247% * 70.8951% (0.61 3.14 5.80) = 99.120% kept HA ILE 48 - HN ASP- 28 7.86 +/- 4.12 4.663% * 10.9044% (0.92 0.32 0.24) = 0.754% kept HA ASN 89 - HN ASP- 28 15.47 +/- 4.13 0.490% * 16.6596% (0.78 0.57 0.02) = 0.121% HD3 PRO 104 - HN ASP- 28 15.86 +/- 4.63 0.295% * 0.7430% (1.00 0.02 0.02) = 0.003% HA LEU 43 - HN ASP- 28 11.13 +/- 2.50 0.084% * 0.6678% (0.90 0.02 0.02) = 0.001% HA LYS+ 44 - HN ASP- 28 9.62 +/- 2.54 0.221% * 0.1302% (0.17 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 3.08, residual support = 37.5: * O HB2 ASP- 28 - HN ASP- 28 3.42 +/- 0.44 79.676% * 98.3305% (0.34 10.0 3.08 37.54) = 99.974% kept HB VAL 47 - HN ASP- 28 7.83 +/- 4.10 18.804% * 0.0983% (0.34 1.0 0.02 0.02) = 0.024% HB VAL 65 - HN ASP- 28 14.23 +/- 3.99 0.526% * 0.1748% (0.61 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ASP- 28 13.47 +/- 2.85 0.111% * 0.2826% (0.98 1.0 0.02 0.02) = 0.000% HB3 LEU 43 - HN ASP- 28 11.43 +/- 2.05 0.089% * 0.2782% (0.96 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASP- 28 13.62 +/- 4.01 0.257% * 0.0570% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 28 11.61 +/- 2.19 0.240% * 0.0586% (0.20 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASP- 28 11.52 +/- 2.43 0.093% * 0.0801% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 28 17.50 +/- 3.65 0.026% * 0.2730% (0.95 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 28 22.01 +/- 7.22 0.068% * 0.0890% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN ASP- 28 19.82 +/- 5.48 0.025% * 0.1632% (0.57 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 28 17.79 +/- 5.69 0.059% * 0.0505% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASP- 28 18.64 +/- 6.00 0.025% * 0.0642% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 37.5: * O HB3 ASP- 28 - HN ASP- 28 3.51 +/- 0.46 98.434% * 99.4836% (0.41 10.0 3.69 37.54) = 99.999% kept HG3 GLU- 50 - HN ASP- 28 10.50 +/- 3.30 1.344% * 0.0747% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 28 11.61 +/- 2.19 0.189% * 0.1579% (0.65 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN ASP- 28 20.57 +/- 4.67 0.022% * 0.1565% (0.65 1.0 0.02 0.02) = 0.000% HB2 CYS 121 - HN ASP- 28 22.34 +/- 6.76 0.011% * 0.1273% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.08, residual support = 37.5: * O HA ASP- 28 - HN ASP- 28 2.87 +/- 0.03 100.000% *100.0000% (0.49 10.0 3.08 37.54) = 100.000% kept Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.685, support = 2.68, residual support = 5.79: * O HA SER 27 - HN ASP- 28 3.56 +/- 0.16 92.368% * 95.0326% (0.69 10.0 2.69 5.80) = 99.817% kept HA ILE 48 - HN ASP- 28 7.86 +/- 4.12 6.859% * 2.1755% (0.98 1.0 0.32 0.24) = 0.170% HA ASN 89 - HN ASP- 28 15.47 +/- 4.13 0.440% * 2.6719% (0.67 1.0 0.57 0.02) = 0.013% HD2 PRO 52 - HN ASP- 28 11.31 +/- 2.52 0.322% * 0.0472% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 28 21.28 +/- 4.94 0.011% * 0.0728% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.96, support = 3.58, residual support = 13.6: * O QB ALA 37 - HN ALA 37 2.71 +/- 0.30 80.091% * 89.7568% (0.96 10.0 3.62 13.80) = 97.395% kept QG2 THR 38 - HN ALA 37 4.55 +/- 1.38 19.726% * 9.7455% (0.96 1.0 2.17 7.68) = 2.604% kept QB ALA 42 - HN ALA 37 8.83 +/- 1.06 0.133% * 0.0859% (0.92 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN ALA 37 14.95 +/- 2.61 0.016% * 0.0834% (0.89 1.0 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 21.46 +/- 5.17 0.020% * 0.0259% (0.28 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 19.06 +/- 3.55 0.008% * 0.0417% (0.45 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 37 17.09 +/- 3.54 0.003% * 0.0367% (0.39 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 20.76 +/- 5.00 0.001% * 0.0317% (0.34 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ALA 37 29.35 +/- 6.04 0.001% * 0.0834% (0.89 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 24.54 +/- 4.03 0.000% * 0.0564% (0.60 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 25.56 +/- 3.18 0.000% * 0.0527% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 1 diagonal assignment: * HN ALA 37 - HN ALA 37 (0.94) kept Peak 836 (4.37, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.893, support = 3.06, residual support = 13.8: * O HA ALA 37 - HN ALA 37 2.63 +/- 0.28 95.645% * 87.5560% (0.89 10.0 3.06 13.80) = 99.395% kept HA THR 38 - HN ALA 37 4.73 +/- 0.46 4.339% * 11.7543% (0.99 1.0 2.43 7.68) = 0.605% kept HA VAL 73 - HN ALA 37 15.97 +/- 2.63 0.003% * 0.0976% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 21.32 +/- 5.27 0.002% * 0.0924% (0.94 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ALA 37 19.83 +/- 3.68 0.002% * 0.0758% (0.77 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ALA 37 22.19 +/- 4.77 0.004% * 0.0301% (0.31 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 22.58 +/- 3.00 0.001% * 0.0901% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 23.04 +/- 3.41 0.001% * 0.0592% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN ALA 37 28.91 +/- 6.26 0.001% * 0.0815% (0.83 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 23.19 +/- 3.34 0.000% * 0.0632% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 26.03 +/- 4.47 0.000% * 0.0847% (0.86 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 21.84 +/- 4.23 0.001% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 2.6, residual support = 17.9: * HB2 ASP- 36 - HN ALA 37 3.48 +/- 0.97 99.979% * 98.6980% (0.99 2.60 17.92) = 100.000% kept HA1 GLY 58 - HN ALA 37 22.81 +/- 3.87 0.004% * 0.7037% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ALA 37 23.86 +/- 7.15 0.014% * 0.1340% (0.17 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ALA 37 27.31 +/- 4.86 0.003% * 0.4642% (0.60 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.76, residual support = 17.9: * T HN ASP- 36 - HN ALA 37 3.47 +/- 0.96 99.892% * 99.9225% (1.00 10.00 3.76 17.92) = 100.000% kept HN ILE 68 - HN ALA 37 13.46 +/- 2.71 0.090% * 0.0526% (0.52 1.00 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 21.61 +/- 3.99 0.017% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 5 chemical-shift based assignments, quality = 0.239, support = 2.6, residual support = 17.9: * HB3 ASP- 36 - HN ALA 37 3.31 +/- 0.91 99.578% * 90.8353% (0.24 2.60 17.92) = 99.990% kept HE2 LYS+ 20 - HN ALA 37 18.81 +/- 3.61 0.221% * 1.8826% (0.64 0.02 0.02) = 0.005% HB3 ASP- 82 - HN ALA 37 20.60 +/- 6.64 0.137% * 2.6100% (0.89 0.02 0.02) = 0.004% HB2 ASP- 25 - HN ALA 37 25.54 +/- 4.56 0.061% * 1.7651% (0.60 0.02 0.02) = 0.001% HA1 GLY 58 - HN ALA 37 22.81 +/- 3.87 0.003% * 2.9070% (0.99 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.258, support = 0.0197, residual support = 0.0197: HB3 PRO 35 - HN ALA 37 6.58 +/- 1.16 95.203% * 2.6649% (0.20 0.02 0.02) = 86.730% kept HB2 GLU- 75 - HN ALA 37 18.01 +/- 4.78 1.058% * 11.6807% (0.86 0.02 0.02) = 4.224% kept HG3 PRO 31 - HN ALA 37 16.66 +/- 1.99 0.574% * 13.3468% (0.99 0.02 0.02) = 2.619% kept HG3 PRO 104 - HN ALA 37 20.45 +/- 4.66 1.226% * 4.1562% (0.31 0.02 0.02) = 1.742% kept HB ILE 29 - HN ALA 37 17.75 +/- 2.34 1.017% * 4.1562% (0.31 0.02 0.02) = 1.445% kept HG3 PRO 116 - HN ALA 37 25.24 +/- 4.86 0.290% * 12.4306% (0.92 0.02 0.02) = 1.233% kept HB2 PRO 116 - HN ALA 37 25.72 +/- 5.17 0.284% * 7.6238% (0.56 0.02 0.02) = 0.739% kept HB VAL 122 - HN ALA 37 29.35 +/- 6.79 0.130% * 11.2477% (0.83 0.02 0.02) = 0.499% HG2 PRO 112 - HN ALA 37 25.24 +/- 4.28 0.108% * 8.7112% (0.64 0.02 0.02) = 0.323% HB3 GLU- 109 - HN ALA 37 27.76 +/- 4.71 0.060% * 10.7827% (0.80 0.02 0.02) = 0.223% HB3 LYS+ 55 - HN ALA 37 26.24 +/- 2.93 0.049% * 13.1993% (0.98 0.02 0.02) = 0.222% Distance limit 4.91 A violated in 15 structures by 1.67 A, eliminated. Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 2.57, residual support = 7.58: * HB THR 38 - HN ALA 37 5.08 +/- 0.61 90.231% * 84.7747% (0.76 2.60 7.68) = 98.727% kept HB THR 39 - HN ALA 37 8.36 +/- 1.16 7.942% * 12.2807% (0.76 0.38 0.02) = 1.259% kept HB3 SER 77 - HN ALA 37 19.20 +/- 6.26 0.705% * 0.7309% (0.85 0.02 0.02) = 0.007% HA LYS+ 44 - HN ALA 37 14.85 +/- 1.91 0.328% * 0.8386% (0.98 0.02 0.02) = 0.004% HB THR 95 - HN ALA 37 15.04 +/- 4.27 0.599% * 0.2634% (0.31 0.02 0.02) = 0.002% HA ASN 89 - HN ALA 37 19.83 +/- 3.68 0.116% * 0.8485% (0.99 0.02 0.02) = 0.001% HA1 GLY 92 - HN ALA 37 18.65 +/- 3.29 0.080% * 0.2634% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.993, support = 3.96, residual support = 14.7: * O HA GLU- 54 - HN GLU- 54 2.84 +/- 0.07 99.059% * 99.1993% (0.99 10.0 3.96 14.69) = 99.999% kept HA PRO 59 - HN GLU- 54 11.00 +/- 2.67 0.289% * 0.0760% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 54 7.17 +/- 0.70 0.493% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 54 9.74 +/- 1.54 0.099% * 0.0975% (0.98 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 54 11.63 +/- 1.50 0.030% * 0.0603% (0.60 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 17.28 +/- 2.63 0.006% * 0.0683% (0.68 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 54 26.89 +/- 8.26 0.006% * 0.0446% (0.45 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 14.54 +/- 2.26 0.011% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 54 26.01 +/- 7.48 0.003% * 0.0643% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 27.95 +/- 8.47 0.001% * 0.0722% (0.72 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 54 24.78 +/- 4.47 0.000% * 0.0916% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 54 23.99 +/- 3.35 0.000% * 0.0959% (0.96 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 27.60 +/- 8.37 0.001% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 54 25.21 +/- 2.96 0.000% * 0.0414% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 25.61 +/- 4.51 0.000% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.892, support = 4.11, residual support = 17.5: * T HN LYS+ 55 - HN GLU- 54 2.56 +/- 0.51 99.950% * 99.7406% (0.89 10.00 4.11 17.50) = 100.000% kept HN LYS+ 63 - HN GLU- 54 12.89 +/- 2.79 0.040% * 0.0277% (0.25 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 54 13.64 +/- 1.73 0.010% * 0.0585% (0.52 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 27.08 +/- 3.48 0.000% * 0.1102% (0.99 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 27.79 +/- 5.12 0.000% * 0.0630% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.685, support = 3.44, residual support = 10.3: * HG3 GLU- 54 - HN GLU- 54 3.84 +/- 0.60 58.650% * 56.7655% (0.60 4.10 14.69) = 68.553% kept HB3 PRO 52 - HN GLU- 54 4.40 +/- 1.35 38.524% * 39.6291% (0.86 2.00 0.63) = 31.435% kept HG2 GLU- 56 - HN GLU- 54 8.50 +/- 1.04 1.613% * 0.1556% (0.34 0.02 0.02) = 0.005% HB2 GLU- 50 - HN GLU- 54 10.36 +/- 1.03 0.368% * 0.4551% (0.99 0.02 0.02) = 0.003% HA1 GLY 58 - HN GLU- 54 8.79 +/- 1.71 0.715% * 0.1644% (0.36 0.02 0.02) = 0.002% HG3 MET 126 - HN GLU- 54 26.37 +/- 7.77 0.044% * 0.4210% (0.92 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 54 29.45 +/- 7.83 0.025% * 0.4315% (0.94 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 54 28.45 +/- 8.83 0.009% * 0.4402% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 54 24.76 +/- 8.13 0.017% * 0.2045% (0.45 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 54 26.70 +/- 7.87 0.022% * 0.1268% (0.28 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 54 24.29 +/- 3.95 0.005% * 0.4551% (0.99 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 54 28.09 +/- 8.44 0.004% * 0.4561% (1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 54 26.79 +/- 5.19 0.004% * 0.2951% (0.64 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 2.74, residual support = 28.1: * HG3 ARG+ 53 - HN GLU- 54 3.96 +/- 0.49 95.459% * 93.4108% (0.56 2.74 28.12) = 99.972% kept HB VAL 62 - HN GLU- 54 12.10 +/- 3.95 1.819% * 1.0070% (0.83 0.02 0.02) = 0.021% HA1 GLY 58 - HN GLU- 54 8.79 +/- 1.71 2.287% * 0.1643% (0.14 0.02 0.02) = 0.004% HB2 GLU- 45 - HN GLU- 54 14.42 +/- 2.12 0.143% * 1.1949% (0.99 0.02 0.02) = 0.002% HB3 GLU- 45 - HN GLU- 54 14.15 +/- 1.95 0.098% * 0.3721% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 54 14.94 +/- 2.77 0.089% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 54 19.71 +/- 3.59 0.076% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 54 25.77 +/- 7.61 0.011% * 0.7312% (0.60 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 54 26.14 +/- 4.48 0.005% * 0.8996% (0.74 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 54 28.12 +/- 8.74 0.008% * 0.5405% (0.45 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 54 27.49 +/- 5.13 0.003% * 1.0070% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 54 30.84 +/- 9.26 0.003% * 0.3006% (0.25 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.01 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.995, support = 3.96, residual support = 14.7: * O HB3 GLU- 54 - HN GLU- 54 2.31 +/- 0.26 99.719% * 99.2728% (1.00 10.0 3.96 14.69) = 100.000% kept HB3 GLU- 56 - HN GLU- 54 7.83 +/- 1.01 0.138% * 0.0721% (0.72 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 54 11.19 +/- 2.18 0.100% * 0.0682% (0.68 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 54 12.59 +/- 3.62 0.010% * 0.0916% (0.92 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 25.80 +/- 8.20 0.022% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 54 13.56 +/- 2.46 0.007% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 54 29.98 +/- 8.06 0.002% * 0.0958% (0.96 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 54 22.26 +/- 5.92 0.001% * 0.0991% (0.99 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 29.40 +/- 8.51 0.000% * 0.0795% (0.80 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 54 24.12 +/- 4.12 0.000% * 0.0562% (0.56 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 28.76 +/- 5.94 0.000% * 0.0196% (0.20 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 27.34 +/- 3.89 0.000% * 0.0562% (0.56 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 30.89 +/- 9.31 0.000% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 28.49 +/- 5.37 0.000% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 5.05, residual support = 28.1: * O HA ARG+ 53 - HN GLU- 54 3.52 +/- 0.13 99.441% * 99.4057% (0.96 10.0 5.05 28.12) = 100.000% kept HD2 PRO 59 - HN GLU- 54 10.18 +/- 2.11 0.406% * 0.0583% (0.56 1.0 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 54 12.45 +/- 2.05 0.100% * 0.0974% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 14.54 +/- 2.26 0.041% * 0.0613% (0.59 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 54 27.44 +/- 7.47 0.002% * 0.1028% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 54 24.78 +/- 4.47 0.002% * 0.1021% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN GLU- 54 25.69 +/- 6.21 0.002% * 0.0748% (0.72 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 26.62 +/- 5.44 0.004% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 25.92 +/- 2.65 0.001% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 27.68 +/- 2.77 0.001% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.78, residual support = 28.1: * T HN ARG+ 53 - HN GLU- 54 2.73 +/- 0.15 99.986% * 98.8482% (0.99 10.00 3.78 28.12) = 100.000% kept T HN CYS 123 - HN GLU- 54 29.60 +/- 8.62 0.000% * 0.9819% (0.99 10.00 0.02 0.02) = 0.000% HN LYS+ 113 - HN GLU- 54 25.45 +/- 7.85 0.013% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HN GLU- 75 - HN GLU- 54 24.90 +/- 4.06 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 74 - HN GLU- 54 24.25 +/- 2.98 0.000% * 0.0521% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 5.82, residual support = 28.1: * HB3 ARG+ 53 - HN GLU- 54 3.26 +/- 0.98 99.594% * 97.7910% (0.98 5.83 28.12) = 99.999% kept HB3 LYS+ 63 - HN GLU- 54 12.80 +/- 3.04 0.289% * 0.2353% (0.68 0.02 0.02) = 0.001% HG2 PRO 31 - HN GLU- 54 18.74 +/- 3.66 0.065% * 0.2861% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 54 15.35 +/- 2.54 0.028% * 0.1057% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 54 28.02 +/- 8.72 0.012% * 0.1536% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 54 25.50 +/- 8.12 0.007% * 0.1667% (0.48 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 54 24.58 +/- 3.94 0.002% * 0.3358% (0.98 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 54 28.60 +/- 6.03 0.001% * 0.2971% (0.86 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 54 25.37 +/- 3.78 0.001% * 0.1408% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 54 28.53 +/- 5.55 0.001% * 0.1802% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 54 30.62 +/- 6.67 0.001% * 0.1667% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 54 30.98 +/- 6.59 0.000% * 0.1408% (0.41 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 4.1, residual support = 21.4: * O HB THR 38 - HN THR 38 2.73 +/- 0.44 98.436% * 99.6676% (1.00 10.0 4.10 21.44) = 99.999% kept HB THR 39 - HN THR 38 6.52 +/- 0.82 1.487% * 0.0340% (0.34 1.0 0.02 13.83) = 0.001% HB3 SER 77 - HN THR 38 18.24 +/- 6.01 0.059% * 0.0754% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 38 12.92 +/- 1.38 0.014% * 0.0960% (0.96 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 38 19.30 +/- 3.15 0.003% * 0.0993% (1.00 1.0 0.02 0.02) = 0.000% HB3 SER 85 - HN THR 38 20.76 +/- 2.98 0.001% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 3.5, residual support = 17.9: * QG2 THR 38 - HN THR 38 2.43 +/- 0.62 71.937% * 52.4060% (1.00 3.60 21.44) = 74.583% kept QB ALA 37 - HN THR 38 3.25 +/- 0.70 27.833% * 46.1569% (1.00 3.17 7.68) = 25.416% kept QB ALA 42 - HN THR 38 7.28 +/- 0.80 0.198% * 0.2882% (0.99 0.02 1.62) = 0.001% HD3 LYS+ 44 - HN THR 38 12.98 +/- 2.03 0.012% * 0.2222% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 38 17.72 +/- 3.71 0.009% * 0.1764% (0.61 0.02 0.02) = 0.000% HG LEU 90 - HN THR 38 21.08 +/- 4.89 0.005% * 0.0509% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN THR 38 16.03 +/- 3.01 0.002% * 0.1178% (0.40 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 38 17.38 +/- 3.22 0.002% * 0.0449% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 38 19.06 +/- 4.59 0.001% * 0.0647% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 23.76 +/- 3.71 0.000% * 0.1304% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 38 29.04 +/- 5.62 0.000% * 0.2222% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 23.92 +/- 3.22 0.000% * 0.1195% (0.41 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HE21 GLN 102 - HN THR 38 22.22 +/- 3.50 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.83 A violated in 20 structures by 17.39 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 14 chemical-shift based assignments, quality = 0.441, support = 1.27, residual support = 1.77: QG1 VAL 40 - HN THR 38 5.07 +/- 1.12 73.432% * 36.1096% (0.34 1.42 2.10) = 84.051% kept QD1 LEU 67 - HN THR 38 11.22 +/- 3.65 13.362% * 35.2160% (1.00 0.47 0.02) = 14.916% kept HG13 ILE 68 - HN THR 38 11.27 +/- 2.52 1.095% * 18.6633% (0.98 0.26 0.02) = 0.648% kept QG2 VAL 87 - HN THR 38 20.27 +/- 4.54 3.597% * 1.4781% (0.99 0.02 0.02) = 0.169% QG2 VAL 73 - HN THR 38 13.23 +/- 3.13 3.262% * 0.7259% (0.49 0.02 0.02) = 0.075% QG2 VAL 99 - HN THR 38 16.14 +/- 4.08 2.837% * 0.6686% (0.45 0.02 0.02) = 0.060% QG1 VAL 80 - HN THR 38 18.48 +/- 5.17 1.682% * 1.0829% (0.73 0.02 0.02) = 0.058% QG1 VAL 47 - HN THR 38 13.35 +/- 2.06 0.279% * 1.4880% (1.00 0.02 0.02) = 0.013% QG2 VAL 47 - HN THR 38 13.72 +/- 2.47 0.253% * 0.6131% (0.41 0.02 0.02) = 0.005% HG LEU 74 - HN THR 38 16.03 +/- 3.01 0.090% * 0.8423% (0.56 0.02 0.02) = 0.002% QG2 VAL 105 - HN THR 38 19.36 +/- 3.65 0.042% * 1.4781% (0.99 0.02 0.02) = 0.002% QG1 VAL 122 - HN THR 38 23.46 +/- 5.44 0.039% * 0.8443% (0.57 0.02 0.02) = 0.001% QG2 VAL 125 - HN THR 38 23.67 +/- 5.45 0.017% * 0.5597% (0.37 0.02 0.02) = 0.000% QG2 VAL 122 - HN THR 38 24.53 +/- 5.03 0.016% * 0.2301% (0.15 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 1 structures by 0.13 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 11 chemical-shift based assignments, quality = 0.969, support = 2.21, residual support = 14.0: O HA ALA 37 - HN THR 38 2.79 +/- 0.44 57.256% * 46.7880% (0.94 10.0 1.87 7.68) = 54.262% kept * O HA THR 38 - HN THR 38 2.92 +/- 0.04 42.729% * 52.8455% (1.00 10.0 2.61 21.44) = 45.737% kept HA VAL 73 - HN THR 38 15.01 +/- 2.73 0.006% * 0.0528% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 19.61 +/- 4.88 0.002% * 0.0518% (0.98 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 20.91 +/- 3.11 0.001% * 0.0458% (0.87 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 38 19.30 +/- 3.15 0.001% * 0.0409% (0.77 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 38 21.38 +/- 3.54 0.002% * 0.0278% (0.53 1.0 0.02 0.02) = 0.000% HA SER 88 - HN THR 38 21.79 +/- 3.94 0.001% * 0.0198% (0.37 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 21.56 +/- 3.27 0.000% * 0.0384% (0.73 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 24.43 +/- 4.28 0.000% * 0.0488% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 38 28.55 +/- 5.36 0.000% * 0.0404% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.03, residual support = 13.8: * T HN THR 39 - HN THR 38 4.54 +/- 0.09 98.942% * 99.7514% (0.83 10.00 4.03 13.83) = 99.999% kept HN VAL 80 - HN THR 38 21.77 +/- 6.25 0.399% * 0.1036% (0.87 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN THR 38 15.56 +/- 2.91 0.210% * 0.1153% (0.96 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN THR 38 15.32 +/- 2.59 0.448% * 0.0298% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 8 chemical-shift based assignments, quality = 0.619, support = 0.02, residual support = 0.02: HG3 GLU- 75 - HN THR 38 17.96 +/- 4.54 28.674% * 15.6376% (0.61 0.02 0.02) = 37.890% kept HB VAL 80 - HN THR 38 21.75 +/- 5.87 10.151% * 25.2715% (0.98 0.02 0.02) = 21.677% kept HG3 GLU- 18 - HN THR 38 17.03 +/- 2.64 32.753% * 4.5152% (0.17 0.02 0.02) = 12.496% kept HA1 GLY 58 - HN THR 38 21.16 +/- 3.91 13.129% * 10.6310% (0.41 0.02 0.02) = 11.795% kept HG2 GLU- 56 - HN THR 38 24.42 +/- 4.55 4.847% * 23.1221% (0.90 0.02 0.02) = 9.470% kept HB3 PRO 52 - HN THR 38 24.82 +/- 3.21 5.784% * 9.6763% (0.37 0.02 0.02) = 4.729% kept HG3 GLU- 107 - HN THR 38 27.88 +/- 6.12 3.266% * 3.9780% (0.15 0.02 0.02) = 1.098% kept HG3 MET 118 - HN THR 38 28.95 +/- 4.41 1.396% * 7.1684% (0.28 0.02 0.02) = 0.846% kept Distance limit 5.29 A violated in 20 structures by 7.70 A, eliminated. Peak unassigned. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.922, support = 6.94, residual support = 31.6: * QG2 VAL 87 - HN VAL 87 2.53 +/- 0.48 97.140% * 97.4319% (0.92 6.94 31.60) = 99.996% kept QG1 VAL 122 - HN VAL 87 10.68 +/- 3.28 0.987% * 0.2210% (0.73 0.02 0.02) = 0.002% QG2 VAL 122 - HN VAL 87 11.14 +/- 3.10 1.427% * 0.0759% (0.25 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 87 9.26 +/- 1.70 0.123% * 0.3016% (0.99 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 87 10.61 +/- 2.38 0.062% * 0.2640% (0.87 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 87 10.12 +/- 2.21 0.149% * 0.1038% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 87 11.47 +/- 2.18 0.060% * 0.1684% (0.55 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 87 18.46 +/- 4.65 0.013% * 0.2729% (0.90 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 87 13.64 +/- 3.75 0.015% * 0.1601% (0.53 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 87 17.53 +/- 3.44 0.006% * 0.2879% (0.94 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 87 13.76 +/- 2.00 0.012% * 0.0939% (0.31 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 87 17.78 +/- 3.46 0.003% * 0.2983% (0.98 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 87 18.03 +/- 3.28 0.002% * 0.1723% (0.57 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 87 19.30 +/- 3.60 0.002% * 0.1481% (0.49 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 11 chemical-shift based assignments, quality = 0.997, support = 3.82, residual support = 23.3: * O HA PRO 86 - HN VAL 87 3.31 +/- 0.28 93.820% * 86.4130% (1.00 10.0 3.82 23.32) = 99.439% kept HA ASN 89 - HN VAL 87 6.10 +/- 0.87 3.500% * 13.0170% (0.65 1.0 4.63 13.81) = 0.559% kept HA ALA 103 - HN VAL 87 7.76 +/- 2.05 2.325% * 0.0847% (0.98 1.0 0.02 0.02) = 0.002% HA ILE 101 - HN VAL 87 11.26 +/- 1.75 0.093% * 0.0847% (0.98 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 87 12.89 +/- 1.98 0.069% * 0.0542% (0.63 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 87 13.41 +/- 1.86 0.029% * 0.0856% (0.99 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 87 12.73 +/- 3.67 0.112% * 0.0133% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 87 15.39 +/- 2.05 0.016% * 0.0627% (0.73 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 87 16.16 +/- 2.68 0.011% * 0.0856% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 87 14.57 +/- 2.44 0.024% * 0.0240% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 87 25.28 +/- 4.50 0.001% * 0.0750% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 871 (4.15, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 4.07, residual support = 42.6: HB2 SER 88 - HN VAL 87 4.27 +/- 0.58 80.708% * 45.7525% (0.98 3.94 49.51) = 80.661% kept HA ASN 89 - HN VAL 87 6.10 +/- 0.87 16.478% * 53.6992% (0.98 4.63 13.81) = 19.329% kept HA2 GLY 71 - HN VAL 87 17.67 +/- 5.03 2.179% * 0.1978% (0.83 0.02 0.02) = 0.009% HB THR 106 - HN VAL 87 11.50 +/- 2.84 0.615% * 0.0365% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 21.44 +/- 3.68 0.011% * 0.1080% (0.46 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 87 23.67 +/- 4.53 0.006% * 0.1532% (0.65 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 27.36 +/- 4.35 0.002% * 0.0527% (0.22 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 87 - HN VAL 87 Distance limit 4.35 A violated in 0 structures by 0.06 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 4.35, residual support = 31.6: * O HB VAL 87 - HN VAL 87 3.36 +/- 0.52 98.961% * 99.2619% (0.83 10.0 4.35 31.60) = 99.999% kept HD3 LYS+ 110 - HN VAL 87 11.26 +/- 3.21 0.629% * 0.0446% (0.37 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 12.18 +/- 2.84 0.257% * 0.0533% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 14.30 +/- 2.00 0.042% * 0.1163% (0.98 1.0 0.02 0.02) = 0.000% HB3 LEU 43 - HN VAL 87 19.65 +/- 3.83 0.025% * 0.1165% (0.98 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 15.66 +/- 4.57 0.038% * 0.0673% (0.57 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 87 19.61 +/- 3.51 0.015% * 0.0625% (0.53 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 16.75 +/- 4.60 0.025% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 65 - HN VAL 87 24.11 +/- 4.81 0.003% * 0.1031% (0.87 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 87 25.74 +/- 3.99 0.001% * 0.1147% (0.96 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 87 21.69 +/- 3.75 0.003% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 23.79 +/- 4.34 0.002% * 0.0232% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.63, support = 4.31, residual support = 29.8: O HA VAL 87 - HN VAL 87 2.85 +/- 0.15 55.072% * 46.8190% (0.53 10.0 4.20 31.60) = 76.234% kept HD3 PRO 86 - HN VAL 87 3.28 +/- 0.89 37.464% * 20.3028% (0.98 1.0 4.66 23.32) = 22.489% kept HB3 SER 88 - HN VAL 87 5.27 +/- 0.42 1.683% * 14.3005% (0.65 1.0 4.97 49.51) = 0.712% kept HA ASN 89 - HN VAL 87 6.10 +/- 0.87 1.034% * 18.4070% (0.89 1.0 4.63 13.81) = 0.563% kept HB2 SER 85 - HN VAL 87 5.49 +/- 1.41 3.023% * 0.0222% (0.25 1.0 0.02 0.26) = 0.002% HD3 PRO 116 - HN VAL 87 6.81 +/- 1.51 1.677% * 0.0198% (0.22 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN VAL 87 10.72 +/- 2.18 0.046% * 0.0334% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 21.44 +/- 3.68 0.001% * 0.0500% (0.56 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 87 23.02 +/- 3.49 0.000% * 0.0454% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.81, residual support = 49.5: * T HN SER 88 - HN VAL 87 2.08 +/- 0.33 99.613% * 99.8097% (0.92 10.00 4.81 49.51) = 100.000% kept HN VAL 122 - HN VAL 87 11.80 +/- 3.32 0.091% * 0.0743% (0.69 1.00 0.02 0.02) = 0.000% HN CYS 121 - HN VAL 87 10.60 +/- 3.09 0.288% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HN GLY 26 - HN VAL 87 20.60 +/- 5.29 0.002% * 0.0826% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 13.11 +/- 2.52 0.005% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 3.91, residual support = 23.3: O HB3 PRO 86 - HN VAL 87 3.30 +/- 0.95 40.021% * 81.8512% (0.80 10.0 3.50 23.32) = 75.392% kept * O HB2 PRO 86 - HN VAL 87 3.04 +/- 0.89 59.727% * 17.9018% (0.17 10.0 5.17 23.32) = 24.608% kept HB2 TYR 83 - HN VAL 87 11.34 +/- 1.19 0.069% * 0.0967% (0.94 1.0 0.02 0.02) = 0.000% HB2 CYS 121 - HN VAL 87 10.95 +/- 3.28 0.177% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 23.79 +/- 4.34 0.004% * 0.0571% (0.56 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 87 25.08 +/- 5.03 0.001% * 0.0315% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 87 25.78 +/- 3.95 0.000% * 0.0458% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 3.94, residual support = 15.4: * HN ARG+ 84 - HN TYR 83 2.90 +/- 0.73 99.816% * 98.1056% (0.96 3.94 15.40) = 99.999% kept QD PHE 34 - HN TYR 83 13.98 +/- 3.20 0.059% * 0.4624% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HN TYR 83 13.13 +/- 3.00 0.076% * 0.2311% (0.45 0.02 0.02) = 0.000% HZ PHE 34 - HN TYR 83 14.69 +/- 3.35 0.039% * 0.2311% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HN TYR 83 21.12 +/- 3.52 0.003% * 0.4877% (0.94 0.02 0.02) = 0.000% HN ILE 48 - HN TYR 83 21.34 +/- 3.23 0.003% * 0.2509% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN TYR 83 23.39 +/- 4.92 0.002% * 0.2311% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 71.3: * O HB2 TYR 83 - HN TYR 83 3.08 +/- 0.69 99.760% * 99.6732% (0.80 10.0 4.82 71.25) = 100.000% kept HB3 PRO 86 - HN TYR 83 10.69 +/- 1.19 0.134% * 0.1177% (0.94 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HN TYR 83 10.98 +/- 1.19 0.097% * 0.0384% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 23.49 +/- 5.24 0.006% * 0.0683% (0.55 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN TYR 83 24.29 +/- 5.04 0.002% * 0.0805% (0.65 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN TYR 83 24.39 +/- 4.22 0.001% * 0.0218% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.61, residual support = 71.3: * QD TYR 83 - HN TYR 83 3.10 +/- 0.89 99.961% * 99.6325% (0.87 5.61 71.25) = 100.000% kept QE PHE 21 - HN TYR 83 13.97 +/- 2.76 0.039% * 0.3675% (0.90 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 4.82, residual support = 71.3: * O HB3 TYR 83 - HN TYR 83 3.13 +/- 0.55 99.905% * 99.9712% (1.00 10.0 4.82 71.25) = 100.000% kept HA ASN 89 - HN TYR 83 10.93 +/- 1.22 0.095% * 0.0288% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 13 chemical-shift based assignments, quality = 0.725, support = 4.29, residual support = 24.7: * O HA ASP- 82 - HN TYR 83 3.44 +/- 0.33 99.039% * 99.0205% (0.73 10.0 4.29 24.71) = 99.999% kept HA VAL 73 - HN TYR 83 9.98 +/- 2.71 0.536% * 0.0422% (0.31 1.0 0.02 1.13) = 0.000% HA ASN 89 - HN TYR 83 10.93 +/- 1.22 0.121% * 0.1280% (0.94 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN TYR 83 11.61 +/- 2.39 0.197% * 0.0717% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN TYR 83 15.99 +/- 4.32 0.037% * 0.1223% (0.90 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 18.31 +/- 4.84 0.035% * 0.1290% (0.94 1.0 0.02 0.02) = 0.000% HA MET 126 - HN TYR 83 20.06 +/- 6.61 0.020% * 0.0304% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN TYR 83 21.64 +/- 2.79 0.002% * 0.1183% (0.87 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN TYR 83 23.88 +/- 3.30 0.002% * 0.1259% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN TYR 83 20.26 +/- 3.74 0.007% * 0.0283% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN TYR 83 25.09 +/- 5.11 0.002% * 0.0611% (0.45 1.0 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 24.07 +/- 3.25 0.002% * 0.0664% (0.49 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 28.73 +/- 4.77 0.001% * 0.0561% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 4.8, residual support = 24.7: * HB2 ASP- 82 - HN TYR 83 3.27 +/- 0.64 95.223% * 97.6732% (0.73 4.80 24.71) = 99.983% kept HG2 PRO 104 - HN TYR 83 12.17 +/- 2.48 1.133% * 0.5595% (1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HN TYR 83 9.18 +/- 1.87 1.126% * 0.2673% (0.48 0.02 0.19) = 0.003% HB3 LYS+ 78 - HN TYR 83 8.13 +/- 1.39 0.861% * 0.2950% (0.53 0.02 2.58) = 0.003% HB3 PRO 104 - HN TYR 83 12.64 +/- 3.09 0.586% * 0.2950% (0.53 0.02 0.02) = 0.002% HG3 GLN 102 - HN TYR 83 11.21 +/- 3.53 0.779% * 0.1559% (0.28 0.02 0.02) = 0.001% HG2 GLN 102 - HN TYR 83 11.58 +/- 3.12 0.249% * 0.4285% (0.76 0.02 0.02) = 0.001% HB2 ASP- 28 - HN TYR 83 17.09 +/- 4.39 0.035% * 0.0865% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 23.49 +/- 5.24 0.004% * 0.1526% (0.27 0.02 0.02) = 0.000% HB VAL 47 - HN TYR 83 20.80 +/- 4.23 0.003% * 0.0865% (0.15 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 4.41, residual support = 24.7: * HB3 ASP- 82 - HN TYR 83 3.40 +/- 0.80 99.876% * 99.1963% (0.98 4.41 24.71) = 100.000% kept HE2 LYS+ 20 - HN TYR 83 13.89 +/- 2.80 0.084% * 0.1277% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN TYR 83 21.01 +/- 4.18 0.032% * 0.1023% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 23.49 +/- 5.24 0.003% * 0.4593% (1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HN TYR 83 22.86 +/- 5.41 0.005% * 0.1145% (0.25 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.6, residual support = 24.7: * T HN ASP- 82 - HN TYR 83 2.83 +/- 0.40 100.000% *100.0000% (0.96 10.00 4.60 24.71) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 16 chemical-shift based assignments, quality = 0.626, support = 3.67, residual support = 9.14: * HG2 GLU- 64 - HN GLU- 64 3.52 +/- 0.82 78.749% * 39.8309% (0.64 3.24 9.22) = 78.501% kept HB VAL 62 - HN GLU- 64 5.30 +/- 0.83 15.200% * 56.3838% (0.56 5.25 8.88) = 21.449% kept HB3 GLU- 45 - HN GLU- 64 9.39 +/- 2.88 3.442% * 0.3764% (0.99 0.02 0.02) = 0.032% HB2 LYS+ 44 - HN GLU- 64 9.15 +/- 3.25 1.510% * 0.3665% (0.96 0.02 0.02) = 0.014% HB2 GLU- 45 - HN GLU- 64 10.03 +/- 2.91 1.041% * 0.1172% (0.31 0.02 0.02) = 0.003% HB3 PRO 31 - HN GLU- 64 15.91 +/- 3.45 0.035% * 0.3665% (0.96 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 64 21.35 +/- 4.28 0.006% * 0.1848% (0.48 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 64 24.88 +/- 4.97 0.003% * 0.3406% (0.89 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 64 25.52 +/- 4.95 0.003% * 0.3172% (0.83 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 64 24.98 +/- 4.56 0.003% * 0.1848% (0.48 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 64 21.19 +/- 3.09 0.003% * 0.2150% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 64 25.75 +/- 3.91 0.001% * 0.3041% (0.80 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 64 29.12 +/- 5.00 0.001% * 0.3506% (0.92 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 64 26.59 +/- 4.31 0.001% * 0.3041% (0.80 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 25.47 +/- 3.51 0.001% * 0.2150% (0.56 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 64 25.47 +/- 3.40 0.001% * 0.1425% (0.37 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.04 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 3.89, residual support = 9.21: * HG3 GLU- 64 - HN GLU- 64 3.32 +/- 0.69 98.106% * 98.7779% (0.94 3.89 9.22) = 99.995% kept HA1 GLY 58 - HN GLU- 64 9.70 +/- 2.32 1.882% * 0.2740% (0.51 0.02 0.02) = 0.005% HB2 TYR 83 - HN GLU- 64 22.50 +/- 4.91 0.010% * 0.0828% (0.15 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 64 26.69 +/- 3.61 0.001% * 0.5180% (0.96 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 26.65 +/- 3.69 0.001% * 0.3472% (0.64 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 5.22, residual support = 20.7: * T HN LYS+ 63 - HN GLU- 64 3.01 +/- 0.58 99.976% * 99.8914% (0.94 10.00 5.22 20.71) = 100.000% kept HN LYS+ 55 - HN GLU- 64 13.66 +/- 1.99 0.023% * 0.0725% (0.68 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 64 22.83 +/- 2.72 0.001% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.14, residual support = 22.7: * T HN VAL 65 - HN GLU- 64 3.14 +/- 1.07 99.994% * 99.8515% (1.00 10.00 4.14 22.71) = 100.000% kept HN LYS+ 78 - HN GLU- 64 23.69 +/- 6.29 0.005% * 0.0486% (0.48 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN GLU- 64 33.56 +/- 5.68 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 19 chemical-shift based assignments, quality = 0.246, support = 2.06, residual support = 21.0: * HA VAL 65 - HN GLU- 64 4.59 +/- 0.34 76.946% * 40.0904% (0.22 2.18 22.71) = 92.380% kept HA SER 49 - HN GLU- 64 9.55 +/- 2.95 5.090% * 39.4645% (0.64 0.74 0.02) = 6.015% kept HB3 SER 49 - HN GLU- 64 9.67 +/- 3.31 6.724% * 6.6862% (0.22 0.36 0.02) = 1.346% kept HA PRO 59 - HN GLU- 64 9.44 +/- 1.75 2.876% * 1.6507% (1.00 0.02 0.02) = 0.142% HD3 PRO 59 - HN GLU- 64 9.52 +/- 2.35 6.100% * 0.2891% (0.17 0.02 0.02) = 0.053% HA GLU- 56 - HN GLU- 64 13.19 +/- 3.16 1.234% * 1.2615% (0.76 0.02 0.02) = 0.047% HA ALA 42 - HN GLU- 64 11.63 +/- 2.30 0.497% * 0.4590% (0.28 0.02 0.02) = 0.007% HA GLU- 54 - HN GLU- 64 15.24 +/- 2.56 0.131% * 1.1987% (0.72 0.02 0.02) = 0.005% HA PRO 52 - HN GLU- 64 13.16 +/- 2.51 0.303% * 0.2891% (0.17 0.02 0.02) = 0.003% HA GLU- 75 - HN GLU- 64 21.19 +/- 4.61 0.025% * 0.8685% (0.52 0.02 0.02) = 0.001% HA2 GLY 114 - HN GLU- 64 25.24 +/- 5.56 0.012% * 1.4319% (0.86 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 64 20.05 +/- 2.59 0.018% * 0.7901% (0.48 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 64 21.13 +/- 2.66 0.012% * 1.0012% (0.60 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 64 22.60 +/- 2.66 0.007% * 1.5052% (0.91 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 64 29.12 +/- 4.91 0.002% * 1.6470% (0.99 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 64 24.51 +/- 3.20 0.009% * 0.2547% (0.15 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 24.27 +/- 4.10 0.005% * 0.4116% (0.25 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 64 26.27 +/- 3.91 0.003% * 0.4116% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 24.07 +/- 3.48 0.005% * 0.2891% (0.17 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 14 chemical-shift based assignments, quality = 0.722, support = 3.46, residual support = 20.7: * HB3 LYS+ 63 - HN GLU- 64 4.34 +/- 0.48 95.195% * 93.7010% (0.72 3.46 20.71) = 99.965% kept HB3 LYS+ 44 - HN GLU- 64 9.65 +/- 2.67 3.996% * 0.7392% (0.99 0.02 0.02) = 0.033% HB3 ARG+ 53 - HN GLU- 64 13.74 +/- 3.91 0.561% * 0.1306% (0.17 0.02 0.02) = 0.001% HG2 PRO 31 - HN GLU- 64 15.19 +/- 3.64 0.170% * 0.4222% (0.56 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN GLU- 64 21.02 +/- 3.91 0.025% * 0.5123% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 64 23.96 +/- 5.02 0.010% * 0.6688% (0.89 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 64 20.42 +/- 2.63 0.017% * 0.2799% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 64 29.52 +/- 4.69 0.003% * 0.6884% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 30.19 +/- 5.12 0.003% * 0.7055% (0.94 0.02 0.02) = 0.000% HB2 GLU- 109 - HN GLU- 64 29.02 +/- 4.49 0.003% * 0.5972% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 64 29.87 +/- 4.79 0.002% * 0.6688% (0.89 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 64 27.19 +/- 4.39 0.003% * 0.3924% (0.52 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 64 21.71 +/- 2.77 0.010% * 0.1306% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 64 31.20 +/- 5.42 0.002% * 0.3630% (0.48 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 1.87, residual support = 3.12: QG2 ILE 48 - HN GLU- 64 5.76 +/- 2.41 38.334% * 64.7409% (0.80 1.86 1.77) = 76.400% kept QG1 VAL 62 - HN GLU- 64 4.41 +/- 0.88 49.799% * 12.9779% (0.13 2.20 8.88) = 19.896% kept HG2 PRO 59 - HN GLU- 64 9.84 +/- 2.66 6.339% * 18.6753% (0.99 0.43 0.02) = 3.645% kept QG2 VAL 40 - HN GLU- 64 11.46 +/- 3.42 4.444% * 0.2969% (0.34 0.02 0.02) = 0.041% HG LEU 67 - HN GLU- 64 10.39 +/- 1.67 0.515% * 0.8626% (0.99 0.02 0.02) = 0.014% QD1 ILE 68 - HN GLU- 64 11.03 +/- 1.32 0.326% * 0.1524% (0.17 0.02 0.02) = 0.002% QG2 ILE 101 - HN GLU- 64 17.44 +/- 3.93 0.061% * 0.7805% (0.89 0.02 0.02) = 0.001% QD1 ILE 19 - HN GLU- 64 14.87 +/- 2.68 0.081% * 0.5630% (0.64 0.02 0.02) = 0.001% QG2 VAL 94 - HN GLU- 64 16.28 +/- 2.51 0.076% * 0.4927% (0.56 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLU- 64 18.21 +/- 3.05 0.024% * 0.4579% (0.52 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.961, support = 4.0, residual support = 36.0: * O HB3 ASP- 82 - HN ASP- 82 2.30 +/- 0.24 99.993% * 99.7839% (0.96 10.0 4.00 36.02) = 100.000% kept HE2 LYS+ 20 - HN ASP- 82 15.94 +/- 2.88 0.002% * 0.0496% (0.48 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 21.14 +/- 6.65 0.004% * 0.0192% (0.18 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 25.25 +/- 5.49 0.000% * 0.1017% (0.98 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 24.49 +/- 5.67 0.000% * 0.0456% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.303, support = 3.73, residual support = 36.0: * O HB2 ASP- 82 - HN ASP- 82 3.12 +/- 0.41 98.413% * 98.4852% (0.30 10.0 3.73 36.02) = 99.996% kept HB3 LYS+ 78 - HN ASP- 82 7.23 +/- 0.70 0.946% * 0.2946% (0.90 1.0 0.02 4.96) = 0.003% HB3 GLU- 75 - HN ASP- 82 10.28 +/- 1.65 0.339% * 0.1885% (0.58 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HN ASP- 82 13.10 +/- 3.74 0.115% * 0.2192% (0.67 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN ASP- 82 14.04 +/- 2.46 0.077% * 0.2555% (0.78 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASP- 82 13.46 +/- 3.42 0.052% * 0.1088% (0.33 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASP- 82 14.44 +/- 2.90 0.038% * 0.0559% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASP- 82 19.01 +/- 4.46 0.012% * 0.1553% (0.48 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 25.25 +/- 5.49 0.005% * 0.0817% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 82 22.64 +/- 4.36 0.002% * 0.1553% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 3.44, residual support = 36.0: * O HA ASP- 82 - HN ASP- 82 2.75 +/- 0.10 99.902% * 99.4750% (0.71 10.0 3.44 36.02) = 100.000% kept HA GLU- 109 - HN ASP- 82 19.28 +/- 5.37 0.028% * 0.0614% (0.44 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASP- 82 11.61 +/- 2.78 0.052% * 0.0285% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 82 12.98 +/- 1.29 0.011% * 0.1309% (0.94 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ASP- 82 21.51 +/- 6.88 0.005% * 0.1358% (0.97 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 82 26.70 +/- 5.51 0.000% * 0.1296% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 82 22.06 +/- 3.79 0.001% * 0.0389% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 3.72, residual support = 4.66: * HG3 ARG+ 84 - HN ASP- 82 5.21 +/- 1.31 56.853% * 76.2073% (0.71 3.71 4.60) = 84.756% kept HG3 LYS+ 78 - HN ASP- 82 5.87 +/- 1.47 36.154% * 21.5057% (0.19 3.84 4.96) = 15.210% kept HG12 ILE 101 - HN ASP- 82 15.57 +/- 5.05 4.955% * 0.2540% (0.44 0.02 0.02) = 0.025% HB ILE 100 - HN ASP- 82 14.42 +/- 4.77 1.240% * 0.2540% (0.44 0.02 0.02) = 0.006% HB3 MET 126 - HN ASP- 82 20.78 +/- 7.74 0.678% * 0.1575% (0.27 0.02 0.02) = 0.002% HB3 MET 97 - HN ASP- 82 16.61 +/- 3.44 0.068% * 0.5229% (0.90 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN ASP- 82 19.84 +/- 3.57 0.020% * 0.5467% (0.95 0.02 0.02) = 0.000% HB2 LEU 67 - HN ASP- 82 20.76 +/- 4.04 0.018% * 0.2540% (0.44 0.02 0.02) = 0.000% HG LEU 23 - HN ASP- 82 21.91 +/- 4.17 0.014% * 0.2980% (0.52 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 1 structures by 0.16 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 9 chemical-shift based assignments, quality = 0.961, support = 3.07, residual support = 8.79: * T HN LYS+ 81 - HN ASP- 82 2.68 +/- 0.16 99.577% * 98.7801% (0.96 10.00 3.07 8.79) = 100.000% kept HN VAL 94 - HN ASP- 82 14.09 +/- 3.68 0.383% * 0.0280% (0.27 1.00 0.02 0.02) = 0.000% T HN THR 106 - HN ASP- 82 16.73 +/- 3.97 0.014% * 0.7318% (0.71 10.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 14.75 +/- 3.67 0.011% * 0.0652% (0.63 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 15.12 +/- 3.12 0.010% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HN MET 118 - HN ASP- 82 17.39 +/- 2.80 0.002% * 0.0973% (0.95 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN ASP- 82 20.39 +/- 4.15 0.001% * 0.0988% (0.96 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 26.74 +/- 5.81 0.001% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 24.42 +/- 3.19 0.000% * 0.0807% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 2.21, residual support = 10.0: * T HN THR 79 - HN ASP- 82 4.17 +/- 0.46 99.975% * 99.8992% (0.97 10.00 2.21 10.02) = 100.000% kept HN GLY 30 - HN ASP- 82 18.35 +/- 2.56 0.025% * 0.1008% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 4.6, residual support = 24.7: * T HN TYR 83 - HN ASP- 82 2.83 +/- 0.40 100.000% *100.0000% (0.37 10.00 4.60 24.71) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.644, support = 2.63, residual support = 12.5: * O HA ILE 29 - HN GLY 30 2.29 +/- 0.09 99.886% * 99.0200% (0.64 10.0 2.63 12.51) = 100.000% kept HD3 PRO 59 - HN GLY 30 11.52 +/- 2.81 0.049% * 0.0472% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 30 11.83 +/- 2.39 0.010% * 0.1193% (0.78 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 30 12.42 +/- 1.90 0.007% * 0.1319% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 30 12.18 +/- 3.35 0.023% * 0.0382% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLY 30 14.63 +/- 2.98 0.005% * 0.1413% (0.92 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLY 30 14.09 +/- 2.28 0.005% * 0.1413% (0.92 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 30 15.08 +/- 2.63 0.004% * 0.0522% (0.34 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 14.64 +/- 2.78 0.004% * 0.0472% (0.31 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 18.09 +/- 3.33 0.001% * 0.1226% (0.80 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 15.78 +/- 3.22 0.003% * 0.0341% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 30 14.87 +/- 2.13 0.002% * 0.0472% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 30 17.18 +/- 3.33 0.002% * 0.0574% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 7 chemical-shift based assignments, quality = 0.435, support = 2.86, residual support = 7.98: * O HA1 GLY 30 - HN GLY 30 2.73 +/- 0.22 67.383% * 58.7371% (0.25 10.0 2.66 9.38) = 75.015% kept HD3 PRO 31 - HN GLY 30 3.58 +/- 1.25 32.425% * 40.6534% (1.00 1.0 3.45 3.78) = 24.984% kept HA ILE 48 - HN GLY 30 9.07 +/- 2.05 0.132% * 0.0641% (0.27 1.0 0.02 0.02) = 0.000% HA1 GLY 71 - HN GLY 30 13.81 +/- 3.95 0.021% * 0.2350% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 30 12.42 +/- 1.90 0.019% * 0.0962% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 30 12.36 +/- 2.30 0.018% * 0.0524% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 30 17.09 +/- 3.16 0.002% * 0.1618% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 10 chemical-shift based assignments, quality = 0.979, support = 3.74, residual support = 12.5: * QG2 ILE 29 - HN GLY 30 3.22 +/- 0.79 69.814% * 48.6467% (0.98 3.74 12.51) = 79.225% kept HG12 ILE 29 - HN GLY 30 4.75 +/- 0.76 17.835% * 49.7787% (1.00 3.75 12.51) = 20.710% kept HG12 ILE 68 - HN GLY 30 7.91 +/- 3.65 9.245% * 0.2600% (0.98 0.02 2.09) = 0.056% QG2 VAL 73 - HN GLY 30 10.18 +/- 3.13 1.539% * 0.0819% (0.31 0.02 0.02) = 0.003% QG2 VAL 99 - HN GLY 30 8.49 +/- 2.65 0.948% * 0.0905% (0.34 0.02 0.02) = 0.002% HG LEU 74 - HN GLY 30 9.96 +/- 2.51 0.322% * 0.1810% (0.68 0.02 0.02) = 0.001% QG2 VAL 62 - HN GLY 30 11.16 +/- 2.22 0.111% * 0.2647% (0.99 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLY 30 11.23 +/- 1.99 0.087% * 0.2216% (0.83 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLY 30 14.56 +/- 3.40 0.082% * 0.2301% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLY 30 15.26 +/- 2.83 0.016% * 0.2449% (0.92 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 3.01, residual support = 9.33: * O HA2 GLY 30 - HN GLY 30 2.66 +/- 0.24 96.342% * 88.9894% (0.94 10.0 3.03 9.38) = 99.541% kept HA PRO 31 - HN GLY 30 4.86 +/- 0.41 3.620% * 10.9293% (0.68 1.0 3.38 3.78) = 0.459% HA THR 61 - HN GLY 30 12.57 +/- 2.62 0.022% * 0.0290% (0.31 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 30 12.42 +/- 1.90 0.015% * 0.0313% (0.33 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN GLY 30 23.49 +/- 3.87 0.000% * 0.0209% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 1.31, residual support = 3.27: HN LYS+ 32 - HN GLY 30 6.00 +/- 0.53 79.140% * 96.2423% (0.72 1.31 3.28) = 99.768% kept HN LYS+ 60 - HN GLY 30 11.90 +/- 3.45 7.950% * 0.9828% (0.48 0.02 0.02) = 0.102% HN SER 69 - HN GLY 30 10.27 +/- 2.90 8.929% * 0.6887% (0.34 0.02 0.02) = 0.081% HN ASN 57 - HN GLY 30 14.65 +/- 2.89 1.699% * 1.6865% (0.83 0.02 0.02) = 0.038% HN THR 95 - HN GLY 30 11.66 +/- 2.11 2.282% * 0.3996% (0.20 0.02 0.12) = 0.012% Distance limit 5.50 A violated in 4 structures by 0.54 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 5.3, residual support = 22.7: * O HB2 SER 49 - HN SER 49 3.18 +/- 0.45 82.244% * 95.4185% (0.99 10.0 5.34 22.92) = 99.206% kept HA LYS+ 44 - HN SER 49 5.76 +/- 1.93 14.421% * 4.3391% (0.84 1.0 1.07 0.34) = 0.791% kept HA LYS+ 63 - HN SER 49 9.46 +/- 3.29 3.330% * 0.0623% (0.64 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN SER 49 20.04 +/- 2.64 0.002% * 0.0963% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 49 21.07 +/- 4.01 0.002% * 0.0331% (0.34 1.0 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 21.62 +/- 2.90 0.001% * 0.0507% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 6.26, residual support = 60.1: * HB ILE 48 - HN SER 49 3.34 +/- 0.58 94.779% * 75.7703% (1.00 6.32 61.04) = 98.269% kept HB3 GLU- 50 - HN SER 49 5.83 +/- 0.68 5.221% * 24.2297% (0.72 2.78 8.47) = 1.731% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 14 chemical-shift based assignments, quality = 0.884, support = 4.57, residual support = 22.9: O HB3 SER 49 - HN SER 49 2.79 +/- 0.67 49.232% * 57.3733% (1.00 10.0 4.06 22.92) = 59.474% kept * O HA SER 49 - HN SER 49 2.69 +/- 0.23 46.135% * 41.6616% (0.72 10.0 5.31 22.92) = 40.471% kept HA LYS+ 44 - HN SER 49 5.76 +/- 1.93 4.458% * 0.5868% (0.19 1.0 1.07 0.34) = 0.055% HA ALA 42 - HN SER 49 8.33 +/- 1.68 0.099% * 0.0569% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 49 10.46 +/- 2.58 0.038% * 0.0143% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 49 10.51 +/- 2.31 0.031% * 0.0128% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 12.80 +/- 1.11 0.004% * 0.0371% (0.64 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 49 20.04 +/- 2.64 0.001% * 0.0536% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN SER 49 18.52 +/- 1.70 0.001% * 0.0438% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN SER 49 18.36 +/- 1.96 0.001% * 0.0194% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 49 24.31 +/- 4.47 0.000% * 0.0572% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 26.46 +/- 5.29 0.000% * 0.0438% (0.76 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 24.49 +/- 3.23 0.000% * 0.0279% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 26.93 +/- 5.51 0.000% * 0.0114% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.986, support = 7.14, residual support = 61.0: * QG2 ILE 48 - HN SER 49 2.80 +/- 0.92 98.501% * 98.6456% (0.99 7.14 61.04) = 99.997% kept HG2 PRO 59 - HN SER 49 10.33 +/- 2.28 0.414% * 0.2330% (0.83 0.02 0.02) = 0.001% HG LEU 67 - HN SER 49 11.22 +/- 3.04 0.386% * 0.2234% (0.80 0.02 0.02) = 0.001% QG2 VAL 40 - HN SER 49 10.55 +/- 1.77 0.207% * 0.1805% (0.64 0.02 0.02) = 0.000% QD1 ILE 68 - HN SER 49 10.05 +/- 2.04 0.171% * 0.1147% (0.41 0.02 0.02) = 0.000% QD1 ILE 19 - HN SER 49 12.36 +/- 2.33 0.103% * 0.0952% (0.34 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 49 15.46 +/- 3.40 0.033% * 0.2783% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN SER 49 10.56 +/- 3.05 0.145% * 0.0430% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 49 15.36 +/- 2.57 0.021% * 0.0696% (0.25 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 49 15.22 +/- 1.98 0.013% * 0.0776% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN SER 49 16.65 +/- 2.88 0.006% * 0.0392% (0.14 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.976, support = 5.9, residual support = 60.2: * HN ILE 48 - HN SER 49 2.85 +/- 0.19 89.988% * 89.0925% (0.99 5.94 61.04) = 98.676% kept HN VAL 47 - HN SER 49 4.19 +/- 0.40 9.994% * 10.7634% (0.25 2.85 0.02) = 1.324% kept QD PHE 34 - HN SER 49 13.49 +/- 2.40 0.018% * 0.0599% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HN SER 49 23.06 +/- 3.22 0.001% * 0.0842% (0.28 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 8 chemical-shift based assignments, quality = 0.211, support = 6.84, residual support = 55.6: O HA ILE 48 - HN SER 49 3.60 +/- 0.04 79.767% * 70.4041% (0.13 10.0 7.41 61.04) = 91.003% kept HA LYS+ 44 - HN SER 49 5.76 +/- 1.93 20.200% * 27.4852% (0.98 1.0 1.07 0.34) = 8.997% kept HA ASN 89 - HN SER 49 20.04 +/- 2.64 0.006% * 0.5085% (0.97 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 49 21.07 +/- 4.01 0.005% * 0.5028% (0.96 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN SER 49 21.11 +/- 2.96 0.004% * 0.5156% (0.99 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN SER 49 23.94 +/- 6.02 0.005% * 0.2945% (0.56 1.0 0.02 0.02) = 0.000% HB THR 95 - HN SER 49 18.00 +/- 3.27 0.009% * 0.1446% (0.28 1.0 0.02 0.02) = 0.000% HA1 GLY 92 - HN SER 49 21.46 +/- 3.17 0.004% * 0.1446% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.738, support = 6.11, residual support = 61.0: * HG13 ILE 48 - HN SER 49 4.33 +/- 1.00 30.730% * 74.7641% (0.96 6.02 61.04) = 72.469% kept QD1 ILE 48 - HN SER 49 4.06 +/- 0.93 37.210% * 12.3833% (0.15 6.23 61.04) = 14.534% kept HG12 ILE 48 - HN SER 49 4.17 +/- 0.75 32.060% * 12.8525% (0.15 6.47 61.04) = 12.997% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 2.67, residual support = 2.67: O HB3 SER 41 - HN SER 41 2.96 +/- 0.47 99.062% * 99.4907% (1.00 10.0 2.67 2.67) = 99.999% kept HA GLU- 45 - HN SER 41 8.29 +/- 0.98 0.306% * 0.0993% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 41 7.62 +/- 0.79 0.591% * 0.0389% (0.39 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 41 12.01 +/- 1.58 0.036% * 0.0674% (0.68 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 41 20.26 +/- 2.58 0.002% * 0.0850% (0.85 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 20.29 +/- 3.53 0.002% * 0.0523% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 41 25.84 +/- 3.98 0.001% * 0.0941% (0.94 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 26.08 +/- 4.07 0.001% * 0.0722% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.308, support = 3.46, residual support = 23.3: O HA VAL 40 - HN SER 41 3.50 +/- 0.06 99.992% * 98.9888% (0.31 10.0 3.46 23.28) = 100.000% kept HA LYS+ 113 - HN SER 41 23.54 +/- 4.41 0.002% * 0.2329% (0.73 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 41 20.26 +/- 2.58 0.004% * 0.0844% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN SER 41 26.98 +/- 4.60 0.001% * 0.3179% (0.99 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN SER 41 26.89 +/- 3.78 0.001% * 0.2961% (0.92 1.0 0.02 0.02) = 0.000% HA MET 118 - HN SER 41 29.95 +/- 3.85 0.000% * 0.0800% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 932 (7.72, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.896, support = 2.31, residual support = 7.52: * T HN ALA 42 - HN SER 41 2.37 +/- 0.19 100.000% *100.0000% (0.90 10.00 2.31 7.52) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.07, residual support = 23.3: * T HN VAL 40 - HN SER 41 2.61 +/- 0.14 100.000% *100.0000% (0.76 10.00 4.07 23.28) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 15 chemical-shift based assignments, quality = 0.762, support = 1.31, residual support = 7.51: * HA ALA 42 - HN SER 41 4.93 +/- 0.17 87.072% * 85.7649% (0.76 1.31 7.52) = 99.892% kept HB3 SER 49 - HN SER 41 12.13 +/- 3.14 2.581% * 1.1800% (0.69 0.02 0.02) = 0.041% HA LYS+ 44 - HN SER 41 7.62 +/- 0.79 7.948% * 0.2708% (0.16 0.02 0.02) = 0.029% HA SER 49 - HN SER 41 13.08 +/- 2.59 0.773% * 1.7140% (1.00 0.02 0.02) = 0.018% HA PRO 59 - HN SER 41 15.95 +/- 4.71 0.969% * 1.1800% (0.69 0.02 0.02) = 0.015% HA GLU- 18 - HN SER 41 17.84 +/- 2.14 0.055% * 1.7026% (0.99 0.02 0.02) = 0.001% HA GLU- 54 - HN SER 41 21.37 +/- 3.18 0.050% * 1.7140% (1.00 0.02 0.02) = 0.001% HA VAL 73 - HN SER 41 16.22 +/- 2.09 0.110% * 0.6969% (0.41 0.02 0.02) = 0.001% HA GLU- 75 - HN SER 41 18.59 +/- 3.87 0.322% * 0.2325% (0.14 0.02 0.02) = 0.001% HA ASN 89 - HN SER 41 20.26 +/- 2.58 0.028% * 1.5857% (0.92 0.02 0.02) = 0.001% HA GLU- 56 - HN SER 41 20.28 +/- 4.55 0.060% * 0.4776% (0.28 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 41 25.99 +/- 3.68 0.013% * 1.2474% (0.73 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 41 25.38 +/- 4.88 0.011% * 0.6447% (0.37 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 41 28.85 +/- 4.49 0.004% * 1.1113% (0.65 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 41 28.16 +/- 4.02 0.005% * 0.4776% (0.28 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.11 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 4.01, residual support = 23.3: * HB VAL 40 - HN SER 41 3.72 +/- 0.58 99.537% * 98.8208% (0.94 4.01 23.28) = 99.998% kept HA1 GLY 58 - HN SER 41 16.15 +/- 4.31 0.252% * 0.4464% (0.86 0.02 0.02) = 0.001% HG3 PRO 35 - HN SER 41 13.41 +/- 2.88 0.208% * 0.4169% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN SER 41 25.70 +/- 4.30 0.003% * 0.3158% (0.61 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.65, residual support = 23.3: * QG2 VAL 40 - HN SER 41 3.59 +/- 0.70 85.583% * 97.8852% (0.73 3.65 23.28) = 99.948% kept HG3 LYS+ 44 - HN SER 41 6.58 +/- 1.64 9.822% * 0.2277% (0.31 0.02 0.02) = 0.027% QD1 ILE 68 - HN SER 41 8.22 +/- 1.70 1.987% * 0.6812% (0.92 0.02 0.02) = 0.016% QG2 ILE 48 - HN SER 41 8.51 +/- 1.76 1.991% * 0.2052% (0.28 0.02 0.02) = 0.005% HG3 LYS+ 66 - HN SER 41 11.50 +/- 2.16 0.464% * 0.7233% (0.98 0.02 0.02) = 0.004% QG2 ILE 101 - HN SER 41 17.53 +/- 3.72 0.127% * 0.1460% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN SER 41 16.22 +/- 3.51 0.026% * 0.1315% (0.18 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 10 chemical-shift based assignments, quality = 0.646, support = 1.14, residual support = 2.29: * QG2 THR 39 - HN SER 41 3.96 +/- 0.81 98.852% * 85.3557% (0.65 1.15 2.29) = 99.977% kept HG13 ILE 19 - HN SER 41 13.83 +/- 2.83 0.418% * 1.9250% (0.83 0.02 0.02) = 0.010% HG LEU 74 - HN SER 41 16.22 +/- 3.51 0.277% * 1.2162% (0.53 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN SER 41 18.00 +/- 3.81 0.152% * 1.9991% (0.87 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN SER 41 15.95 +/- 2.28 0.061% * 1.9991% (0.87 0.02 0.02) = 0.001% QB ALA 91 - HN SER 41 16.78 +/- 2.71 0.052% * 2.2590% (0.98 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN SER 41 15.98 +/- 2.31 0.071% * 1.3048% (0.57 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN SER 41 15.72 +/- 2.48 0.067% * 1.3048% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN SER 41 22.40 +/- 5.03 0.026% * 1.9250% (0.83 0.02 0.02) = 0.001% HB2 LEU 17 - HN SER 41 20.28 +/- 3.34 0.025% * 0.7113% (0.31 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 2.12, residual support = 6.24: * O HA ASN 57 - HN ASN 57 2.49 +/- 0.31 99.833% * 99.2385% (0.98 10.0 2.12 6.24) = 100.000% kept HA LYS+ 60 - HN ASN 57 9.88 +/- 1.16 0.049% * 0.0973% (0.96 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 57 9.52 +/- 1.59 0.052% * 0.0916% (0.90 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 57 11.23 +/- 2.30 0.032% * 0.0642% (0.63 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN ASN 57 11.54 +/- 2.52 0.031% * 0.0306% (0.30 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASN 57 23.21 +/- 3.56 0.000% * 0.0916% (0.90 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 25.03 +/- 5.06 0.000% * 0.0602% (0.59 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 25.71 +/- 4.16 0.000% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASN 57 23.51 +/- 4.25 0.000% * 0.0761% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 57 23.92 +/- 3.22 0.000% * 0.0987% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 57 29.38 +/- 6.81 0.000% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.95, support = 4.01, residual support = 11.3: * HG3 GLU- 56 - HN ASN 57 3.48 +/- 1.20 76.543% * 80.8971% (0.99 4.00 10.47) = 94.661% kept HA1 GLY 58 - HN ASN 57 4.61 +/- 0.54 20.533% * 16.9912% (0.20 4.17 25.14) = 5.334% kept HB2 ASP- 28 - HN ASN 57 15.93 +/- 3.66 2.649% * 0.1127% (0.28 0.02 0.02) = 0.005% HB VAL 65 - HN ASN 57 14.92 +/- 3.73 0.085% * 0.2784% (0.68 0.02 0.02) = 0.000% HB VAL 47 - HN ASN 57 13.14 +/- 3.25 0.080% * 0.1127% (0.28 0.02 0.02) = 0.000% HB3 LEU 43 - HN ASN 57 16.97 +/- 3.25 0.021% * 0.4018% (0.99 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 57 17.22 +/- 2.97 0.020% * 0.1383% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 57 24.73 +/- 8.37 0.021% * 0.1127% (0.28 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASN 57 20.78 +/- 5.88 0.026% * 0.0625% (0.15 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 57 27.41 +/- 5.48 0.004% * 0.2622% (0.64 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 57 25.07 +/- 4.36 0.002% * 0.3880% (0.95 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 57 26.25 +/- 8.02 0.006% * 0.1521% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 57 23.83 +/- 7.46 0.010% * 0.0902% (0.22 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.17, residual support = 25.1: HA1 GLY 58 - HN ASN 57 4.61 +/- 0.54 98.639% * 99.6034% (0.73 4.17 25.14) = 99.995% kept HB2 HIS+ 98 - HN ASN 57 17.92 +/- 5.54 1.361% * 0.3966% (0.60 0.02 0.02) = 0.005% Reference assignment not found: HB3 ASN 57 - HN ASN 57 Distance limit 4.92 A violated in 0 structures by 0.08 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 3.22, residual support = 25.1: * T HN GLY 58 - HN ASN 57 2.51 +/- 0.52 99.881% * 99.3359% (0.89 10.00 3.22 25.14) = 100.000% kept HN SER 49 - HN ASN 57 11.80 +/- 2.65 0.087% * 0.1086% (0.98 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN ASN 57 14.44 +/- 3.24 0.024% * 0.0539% (0.48 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN ASN 57 16.63 +/- 2.72 0.003% * 0.0887% (0.80 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASN 57 24.12 +/- 6.00 0.001% * 0.0804% (0.72 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 25.02 +/- 7.25 0.001% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 26.24 +/- 8.04 0.001% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 24.89 +/- 3.40 0.000% * 0.0846% (0.76 1.00 0.02 0.02) = 0.000% HN MET 118 - HN ASN 57 28.72 +/- 7.12 0.000% * 0.0925% (0.83 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 28.76 +/- 5.94 0.000% * 0.0887% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 28.05 +/- 6.56 0.000% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 1.05, residual support = 1.05: * HB3 LYS+ 55 - HN ASN 57 4.09 +/- 0.84 98.982% * 87.8237% (0.80 1.05 1.05) = 99.989% kept HG2 PRO 112 - HN ASN 57 24.38 +/- 8.96 0.746% * 0.7858% (0.37 0.02 0.02) = 0.007% HG3 PRO 31 - HN ASN 57 17.68 +/- 3.75 0.126% * 1.7489% (0.83 0.02 0.02) = 0.003% HB3 GLU- 109 - HN ASN 57 26.56 +/- 9.22 0.057% * 2.0524% (0.98 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN ASN 57 27.25 +/- 9.36 0.063% * 0.3231% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HN ASN 57 26.80 +/- 6.38 0.007% * 2.0892% (0.99 0.02 0.02) = 0.000% HB VAL 122 - HN ASN 57 27.90 +/- 8.82 0.005% * 2.0753% (0.99 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 57 23.72 +/- 4.50 0.007% * 1.1854% (0.56 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASN 57 25.52 +/- 4.21 0.004% * 1.2700% (0.60 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 57 27.38 +/- 5.82 0.004% * 0.6463% (0.31 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.01 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 4.17, residual support = 25.1: HA1 GLY 58 - HN ASN 57 4.61 +/- 0.54 94.442% * 97.5478% (0.55 4.17 25.14) = 99.989% kept HG3 GLU- 50 - HN ASN 57 12.52 +/- 3.33 5.060% * 0.1493% (0.17 0.02 0.02) = 0.008% HG3 GLU- 64 - HN ASN 57 13.03 +/- 2.73 0.466% * 0.5513% (0.64 0.02 0.02) = 0.003% HB2 TYR 83 - HN ASN 57 24.81 +/- 5.36 0.020% * 0.6824% (0.80 0.02 0.02) = 0.000% HB3 PRO 86 - HN ASN 57 27.25 +/- 5.21 0.006% * 0.8062% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 57 27.18 +/- 5.02 0.006% * 0.2630% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.96) kept Peak 948 (0.38, 7.30, 114.60 ppm): 6 chemical-shift based assignments, quality = 0.727, support = 5.74, residual support = 159.4: * HG13 ILE 48 - HN ILE 48 3.45 +/- 0.81 33.073% * 57.8915% (0.98 5.65 159.37) = 60.584% kept HG12 ILE 48 - HN ILE 48 3.44 +/- 0.91 33.161% * 21.0095% (0.34 5.89 159.37) = 22.045% kept QD1 ILE 48 - HN ILE 48 3.54 +/- 0.85 26.064% * 21.0589% (0.34 5.90 159.37) = 17.368% kept QD1 ILE 48 - HZ2 TRP 51 7.66 +/- 2.24 5.323% * 0.0083% (0.04 0.02 3.28) = 0.001% HG13 ILE 48 - HZ2 TRP 51 9.29 +/- 2.67 1.636% * 0.0237% (0.11 0.02 3.28) = 0.001% HG12 ILE 48 - HZ2 TRP 51 9.14 +/- 2.66 0.743% * 0.0083% (0.04 0.02 3.28) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 5.98, residual support = 159.4: * O HB ILE 48 - HN ILE 48 2.57 +/- 0.56 98.349% * 99.9031% (1.00 10.0 5.98 159.37) = 99.999% kept HB3 GLU- 50 - HN ILE 48 6.94 +/- 1.14 0.730% * 0.0765% (0.76 1.0 0.02 4.20) = 0.001% HB ILE 48 - HZ2 TRP 51 9.57 +/- 2.72 0.632% * 0.0116% (0.12 1.0 0.02 3.28) = 0.000% HB3 GLU- 50 - HZ2 TRP 51 9.79 +/- 2.04 0.289% * 0.0089% (0.09 1.0 0.02 12.38) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 14 chemical-shift based assignments, quality = 0.567, support = 1.97, residual support = 7.3: HB3 LEU 67 - HN ILE 48 8.75 +/- 2.38 10.403% * 83.5944% (0.73 2.07 7.96) = 74.618% kept HG3 LYS+ 55 - HZ2 TRP 51 4.79 +/- 1.85 74.665% * 3.2085% (0.03 2.00 6.62) = 20.555% kept HB3 LYS+ 60 - HN ILE 48 9.08 +/- 2.59 6.904% * 5.8976% (0.45 0.24 0.02) = 3.493% kept HG LEU 74 - HN ILE 48 15.10 +/- 3.39 2.638% * 5.6578% (0.30 0.34 0.02) = 1.280% kept HG3 LYS+ 55 - HN ILE 48 10.56 +/- 2.47 1.344% * 0.2774% (0.25 0.02 0.02) = 0.032% HB3 LYS+ 60 - HZ2 TRP 51 11.16 +/- 3.45 1.785% * 0.0577% (0.05 0.02 0.02) = 0.009% HD3 LYS+ 113 - HZ2 TRP 51 20.45 +/- 8.81 1.526% * 0.0287% (0.03 0.02 0.02) = 0.004% QB ALA 70 - HN ILE 48 13.72 +/- 1.89 0.191% * 0.2201% (0.20 0.02 0.02) = 0.004% HB3 LEU 67 - HZ2 TRP 51 16.25 +/- 3.33 0.288% * 0.0935% (0.08 0.02 0.02) = 0.002% HD3 LYS+ 113 - HN ILE 48 20.23 +/- 5.96 0.072% * 0.2477% (0.22 0.02 0.02) = 0.002% HG LEU 90 - HN ILE 48 21.37 +/- 3.72 0.023% * 0.5852% (0.53 0.02 0.02) = 0.001% QB ALA 70 - HZ2 TRP 51 19.43 +/- 3.06 0.091% * 0.0255% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 18.09 +/- 3.67 0.054% * 0.0382% (0.03 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 23.18 +/- 4.48 0.015% * 0.0677% (0.06 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 3 structures by 0.27 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.945, support = 5.94, residual support = 61.0: * HN SER 49 - HN ILE 48 2.85 +/- 0.19 84.786% * 97.7096% (0.94 5.94 61.04) = 99.985% kept HN GLU- 45 - HN ILE 48 4.84 +/- 0.43 3.972% * 0.1969% (0.57 0.02 0.02) = 0.009% HN GLY 58 - HZ2 TRP 51 6.32 +/- 2.68 10.664% * 0.0336% (0.10 0.02 2.42) = 0.004% HN LEU 67 - HN ILE 48 8.48 +/- 1.72 0.225% * 0.2526% (0.73 0.02 7.96) = 0.001% HN GLY 58 - HN ILE 48 10.55 +/- 2.37 0.081% * 0.2905% (0.83 0.02 0.02) = 0.000% HN SER 49 - HZ2 TRP 51 10.06 +/- 1.67 0.120% * 0.0381% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 13.08 +/- 2.52 0.030% * 0.0228% (0.07 0.02 0.02) = 0.000% HN VAL 94 - HN ILE 48 18.23 +/- 2.23 0.002% * 0.2905% (0.83 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 15.59 +/- 2.69 0.018% * 0.0292% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 23.14 +/- 8.11 0.077% * 0.0062% (0.02 0.02 0.02) = 0.000% HN VAL 105 - HN ILE 48 20.96 +/- 3.94 0.002% * 0.2785% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ILE 48 24.08 +/- 3.55 0.000% * 0.2526% (0.73 0.02 0.02) = 0.000% HN MET 118 - HZ2 TRP 51 25.76 +/- 7.14 0.004% * 0.0308% (0.09 0.02 0.02) = 0.000% HN VAL 105 - HZ2 TRP 51 21.33 +/- 5.78 0.002% * 0.0322% (0.09 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 22.71 +/- 4.37 0.001% * 0.0688% (0.20 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 22.32 +/- 7.26 0.008% * 0.0080% (0.02 0.02 0.02) = 0.000% HN ASP- 115 - HN ILE 48 23.31 +/- 4.74 0.001% * 0.0537% (0.15 0.02 0.02) = 0.000% HN MET 118 - HN ILE 48 26.57 +/- 3.05 0.000% * 0.2658% (0.76 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 24.96 +/- 6.65 0.005% * 0.0080% (0.02 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 22.38 +/- 2.69 0.001% * 0.0336% (0.10 0.02 0.02) = 0.000% HN LYS+ 117 - HN ILE 48 25.32 +/- 2.90 0.000% * 0.0688% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 25.87 +/- 5.18 0.001% * 0.0292% (0.08 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.979, support = 7.1, residual support = 159.3: * QG2 ILE 48 - HN ILE 48 2.87 +/- 0.75 87.473% * 97.8780% (0.98 7.10 159.37) = 99.985% kept HG LEU 67 - HN ILE 48 9.85 +/- 2.83 2.550% * 0.1706% (0.61 0.02 7.96) = 0.005% HG2 PRO 59 - HN ILE 48 9.86 +/- 2.44 1.728% * 0.1820% (0.65 0.02 0.02) = 0.004% QG2 ILE 48 - HZ2 TRP 51 8.57 +/- 2.29 3.321% * 0.0319% (0.11 0.02 3.28) = 0.001% HG LEU 74 - HN ILE 48 15.10 +/- 3.39 0.116% * 0.7095% (0.15 0.34 0.02) = 0.001% QD1 ILE 68 - HN ILE 48 8.63 +/- 1.93 0.446% * 0.1706% (0.61 0.02 0.02) = 0.001% QG2 ILE 101 - HN ILE 48 14.54 +/- 3.46 0.239% * 0.2597% (0.92 0.02 0.02) = 0.001% HG2 PRO 59 - HZ2 TRP 51 8.77 +/- 3.30 2.905% * 0.0211% (0.07 0.02 0.02) = 0.001% QG2 VAL 40 - HN ILE 48 9.47 +/- 1.42 0.219% * 0.2350% (0.83 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ILE 48 9.28 +/- 2.58 0.450% * 0.0782% (0.28 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 48 10.91 +/- 2.36 0.294% * 0.0557% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 48 13.62 +/- 2.62 0.045% * 0.0381% (0.14 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 48 13.78 +/- 2.21 0.028% * 0.0434% (0.15 0.02 0.02) = 0.000% QD1 ILE 68 - HZ2 TRP 51 14.10 +/- 2.95 0.047% * 0.0197% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HZ2 TRP 51 15.48 +/- 2.96 0.020% * 0.0272% (0.10 0.02 0.02) = 0.000% QG2 ILE 101 - HZ2 TRP 51 14.88 +/- 4.27 0.017% * 0.0300% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 15.25 +/- 3.46 0.052% * 0.0091% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 51 16.88 +/- 3.48 0.009% * 0.0197% (0.07 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 14.58 +/- 2.56 0.023% * 0.0064% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 17.55 +/- 2.97 0.008% * 0.0044% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 18.09 +/- 3.67 0.006% * 0.0048% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 17.33 +/- 2.94 0.004% * 0.0050% (0.02 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 14 chemical-shift based assignments, quality = 0.135, support = 6.72, residual support = 159.4: * O HA ILE 48 - HN ILE 48 2.75 +/- 0.08 91.924% * 97.6949% (0.14 10.0 6.72 159.37) = 99.991% kept HB3 TRP 51 - HN ILE 48 7.01 +/- 2.32 1.555% * 0.4087% (0.57 1.0 0.02 3.28) = 0.007% HA VAL 62 - HN ILE 48 7.71 +/- 2.07 0.572% * 0.1429% (0.20 1.0 0.02 21.27) = 0.001% HA VAL 62 - HZ2 TRP 51 10.52 +/- 3.69 4.936% * 0.0165% (0.02 1.0 0.02 0.02) = 0.001% HB3 TRP 51 - HZ2 TRP 51 6.37 +/- 0.15 0.614% * 0.0473% (0.07 1.0 0.02 62.95) = 0.000% HA THR 39 - HN ILE 48 12.38 +/- 1.32 0.017% * 0.5242% (0.73 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN ILE 48 13.91 +/- 2.55 0.022% * 0.3798% (0.53 1.0 0.02 0.02) = 0.000% HA ILE 48 - HZ2 TRP 51 8.41 +/- 2.48 0.354% * 0.0113% (0.02 1.0 0.02 3.28) = 0.000% HA ASN 89 - HN ILE 48 18.59 +/- 2.63 0.002% * 0.2490% (0.34 1.0 0.02 0.02) = 0.000% HB THR 79 - HN ILE 48 24.45 +/- 3.92 0.000% * 0.3514% (0.49 1.0 0.02 0.02) = 0.000% HA THR 39 - HZ2 TRP 51 19.95 +/- 3.25 0.001% * 0.0607% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 89 - HZ2 TRP 51 20.44 +/- 4.08 0.002% * 0.0288% (0.04 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HZ2 TRP 51 21.16 +/- 3.03 0.001% * 0.0440% (0.06 1.0 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 26.55 +/- 5.32 0.001% * 0.0407% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 5.61, residual support = 26.3: * HB VAL 47 - HN ILE 48 3.37 +/- 0.70 73.700% * 98.2705% (0.99 5.61 26.26) = 99.991% kept HB2 ASP- 28 - HN ILE 48 9.53 +/- 2.46 0.449% * 0.3505% (0.99 0.02 0.24) = 0.002% HG3 GLU- 56 - HZ2 TRP 51 6.57 +/- 2.82 10.444% * 0.0126% (0.04 0.02 0.17) = 0.002% HA1 GLY 58 - HZ2 TRP 51 6.51 +/- 2.88 12.796% * 0.0094% (0.03 0.02 2.42) = 0.002% HB3 LEU 43 - HN ILE 48 7.69 +/- 1.46 0.892% * 0.0983% (0.28 0.02 0.02) = 0.001% HA1 GLY 58 - HN ILE 48 9.33 +/- 2.49 0.903% * 0.0809% (0.23 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ILE 48 11.33 +/- 2.90 0.339% * 0.1092% (0.31 0.02 0.18) = 0.001% HB2 ASP- 28 - HZ2 TRP 51 12.06 +/- 2.60 0.199% * 0.0406% (0.11 0.02 0.02) = 0.000% HB VAL 47 - HZ2 TRP 51 10.55 +/- 2.33 0.140% * 0.0406% (0.11 0.02 4.84) = 0.000% HG3 GLN 102 - HN ILE 48 17.00 +/- 3.67 0.018% * 0.3172% (0.90 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 48 18.40 +/- 3.65 0.010% * 0.2810% (0.79 0.02 0.02) = 0.000% HG3 GLN 102 - HZ2 TRP 51 17.78 +/- 5.45 0.045% * 0.0367% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN ILE 48 22.42 +/- 5.15 0.002% * 0.2288% (0.65 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 15.33 +/- 2.65 0.041% * 0.0114% (0.03 0.02 0.02) = 0.000% HG2 PRO 104 - HN ILE 48 19.28 +/- 3.81 0.006% * 0.0479% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 22.32 +/- 4.15 0.003% * 0.0325% (0.09 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 20.55 +/- 5.04 0.012% * 0.0055% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 25.38 +/- 5.76 0.002% * 0.0265% (0.07 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.523, support = 6.58, residual support = 154.9: O HA ILE 48 - HN ILE 48 2.75 +/- 0.08 75.172% * 91.1830% (0.52 10.0 6.72 159.37) = 97.200% kept HA LYS+ 44 - HN ILE 48 4.12 +/- 1.41 24.463% * 8.0714% (0.55 1.0 1.69 0.40) = 2.800% kept HA ILE 48 - HZ2 TRP 51 8.41 +/- 2.48 0.311% * 0.0106% (0.06 1.0 0.02 3.28) = 0.000% HA ASN 89 - HN ILE 48 18.59 +/- 2.63 0.002% * 0.1553% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HZ2 TRP 51 12.37 +/- 2.78 0.026% * 0.0111% (0.06 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 20.47 +/- 3.45 0.002% * 0.0849% (0.49 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HN ILE 48 20.44 +/- 3.64 0.001% * 0.0917% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN ILE 48 20.89 +/- 2.71 0.001% * 0.1610% (0.92 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 23.85 +/- 7.17 0.009% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HA VAL 87 - HZ2 TRP 51 24.00 +/- 5.76 0.004% * 0.0083% (0.05 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN ILE 48 23.02 +/- 3.86 0.000% * 0.0717% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 89 - HZ2 TRP 51 20.44 +/- 4.08 0.001% * 0.0180% (0.10 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 22.21 +/- 4.64 0.001% * 0.0186% (0.11 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 19.94 +/- 2.74 0.001% * 0.0305% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 23.79 +/- 3.96 0.000% * 0.0538% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HZ2 TRP 51 21.67 +/- 4.72 0.001% * 0.0106% (0.06 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 21.62 +/- 4.65 0.003% * 0.0035% (0.02 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 23.69 +/- 4.33 0.000% * 0.0098% (0.06 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 45 - HN ILE 48 Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.733, support = 4.95, residual support = 26.3: * QG2 VAL 47 - HN ILE 48 3.07 +/- 0.89 51.944% * 73.3895% (0.87 4.72 26.26) = 80.123% kept QG1 VAL 47 - HN ILE 48 3.27 +/- 0.83 45.514% * 20.7699% (0.20 5.86 26.26) = 19.869% kept HG LEU 74 - HN ILE 48 15.10 +/- 3.39 0.082% * 2.9815% (0.49 0.34 0.02) = 0.005% QD1 LEU 67 - HN ILE 48 8.49 +/- 2.44 0.976% * 0.0553% (0.15 0.02 7.96) = 0.001% HB ILE 101 - HN ILE 48 16.78 +/- 3.92 0.149% * 0.1474% (0.41 0.02 0.02) = 0.000% QG2 VAL 47 - HZ2 TRP 51 8.75 +/- 2.27 0.536% * 0.0360% (0.10 0.02 4.84) = 0.000% QG1 VAL 40 - HN ILE 48 10.65 +/- 1.19 0.034% * 0.3309% (0.92 0.02 0.02) = 0.000% QG2 ILE 100 - HZ2 TRP 51 12.90 +/- 3.93 0.312% * 0.0347% (0.10 0.02 0.02) = 0.000% QG2 ILE 100 - HN ILE 48 12.43 +/- 2.65 0.023% * 0.2994% (0.83 0.02 0.02) = 0.000% QG1 VAL 47 - HZ2 TRP 51 8.53 +/- 2.46 0.290% * 0.0082% (0.02 0.02 4.84) = 0.000% QG1 VAL 122 - HZ2 TRP 51 21.07 +/- 7.37 0.052% * 0.0301% (0.08 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 48 18.97 +/- 3.41 0.004% * 0.2030% (0.57 0.02 0.02) = 0.000% QG2 VAL 122 - HZ2 TRP 51 21.78 +/- 7.30 0.017% * 0.0414% (0.12 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 48 18.14 +/- 3.34 0.002% * 0.2871% (0.80 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 48 21.27 +/- 5.86 0.002% * 0.3215% (0.90 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 48 21.71 +/- 5.03 0.002% * 0.2603% (0.73 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 48 22.55 +/- 4.72 0.001% * 0.3577% (1.00 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 48 18.20 +/- 3.96 0.005% * 0.0798% (0.22 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 16.72 +/- 2.74 0.005% * 0.0383% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 19.62 +/- 4.11 0.006% * 0.0332% (0.09 0.02 0.02) = 0.000% HB ILE 101 - HZ2 TRP 51 17.31 +/- 4.60 0.011% * 0.0171% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 21.22 +/- 6.13 0.003% * 0.0372% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 18.09 +/- 3.67 0.004% * 0.0201% (0.06 0.02 0.02) = 0.000% QG2 VAL 105 - HZ2 TRP 51 18.32 +/- 5.20 0.006% * 0.0092% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 14.37 +/- 3.02 0.008% * 0.0064% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 20.57 +/- 4.37 0.002% * 0.0235% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 117 - HZ2 TRP 51 27.19 +/- 6.96 0.004% * 0.0115% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 117 - HZ2 TRP 51 27.27 +/- 7.06 0.004% * 0.0073% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 48 27.52 +/- 3.11 0.000% * 0.0997% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 48 27.59 +/- 3.12 0.000% * 0.0628% (0.17 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.635, support = 2.88, residual support = 25.1: HA1 GLY 58 - HD21 ASN 57 3.89 +/- 0.23 94.808% * 98.8762% (0.63 2.89 25.14) = 99.965% kept HB2 HIS+ 98 - HD21 ASN 57 16.35 +/- 6.11 2.989% * 0.9733% (0.90 0.02 0.02) = 0.031% HE3 LYS+ 60 - HD21 ASN 57 9.79 +/- 2.44 2.203% * 0.1505% (0.14 0.02 0.02) = 0.004% Reference assignment not found: HB3 ASN 57 - HD21 ASN 57 Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 6.24: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 6.24) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 2.88, residual support = 25.1: HA1 GLY 58 - HD22 ASN 57 4.43 +/- 0.19 86.500% * 98.4715% (0.64 2.89 25.14) = 99.916% kept HB2 HIS+ 98 - HD22 ASN 57 16.26 +/- 6.30 4.567% * 0.9149% (0.85 0.02 0.02) = 0.049% HE3 LYS+ 60 - HD22 ASN 57 9.55 +/- 2.79 8.693% * 0.3381% (0.31 0.02 0.02) = 0.034% HG3 MET 97 - HD22 ASN 57 17.98 +/- 5.25 0.241% * 0.2756% (0.26 0.02 0.02) = 0.001% Reference assignment not found: HB3 ASN 57 - HD22 ASN 57 Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 6.24: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.992% * 99.8786% (1.00 10.0 10.00 1.00 6.24) = 100.000% kept HN ASP- 25 - HD22 ASN 57 11.65 +/- 2.87 0.007% * 0.0727% (0.73 1.0 1.00 0.02 0.02) = 0.000% HD21 ASN 89 - HD22 ASN 57 23.10 +/- 5.73 0.001% * 0.0487% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (4.78, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 978 (6.89, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (2.75, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (6.89, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 981 (7.59, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 982 (2.79, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 1.26, residual support = 36.4: O HB3 ASN 89 - HD21 ASN 89 2.85 +/- 0.57 99.818% * 99.3362% (0.90 10.0 1.26 36.37) = 100.000% kept HB2 ASN 119 - HD21 ASN 89 15.27 +/- 3.58 0.058% * 0.1741% (0.99 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD21 ASN 89 14.06 +/- 4.20 0.106% * 0.0542% (0.31 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HD21 ASN 89 24.46 +/- 6.12 0.003% * 0.1741% (0.99 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HD21 ASN 89 21.78 +/- 5.27 0.003% * 0.1583% (0.90 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HD21 ASN 89 22.25 +/- 5.42 0.004% * 0.0722% (0.41 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD21 ASN 89 16.22 +/- 3.12 0.008% * 0.0308% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 989 (6.87, 7.64, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.668, support = 0.02, residual support = 0.02: QD PHE 21 - HD21 ASN 89 11.71 +/- 2.99 54.307% * 29.5268% (0.61 0.02 0.02) = 49.955% kept HD21 ASN 119 - HD21 ASN 89 16.12 +/- 3.53 22.355% * 38.9810% (0.80 0.02 0.02) = 27.148% kept HZ PHE 21 - HD21 ASN 89 13.73 +/- 3.38 23.339% * 31.4922% (0.65 0.02 0.02) = 22.898% kept Distance limit 3.04 A violated in 20 structures by 7.17 A, eliminated. Peak unassigned. Peak 990 (7.64, 7.64, 112.96 ppm): 1 diagonal assignment: HD21 ASN 89 - HD21 ASN 89 (1.00) kept Peak 992 (2.79, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.38, residual support = 10.2: O HB2 ASN 119 - HD22 ASN 119 3.72 +/- 0.28 98.733% * 99.5091% (0.92 10.0 2.38 10.21) = 99.999% kept HE3 LYS+ 111 - HD22 ASN 119 15.74 +/- 5.39 1.232% * 0.0443% (0.41 1.0 0.02 0.02) = 0.001% HB3 ASN 89 - HD22 ASN 119 16.78 +/- 3.26 0.026% * 0.1076% (1.00 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HD22 ASN 119 31.41 +/- 9.74 0.003% * 0.0995% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HD22 ASN 119 30.42 +/- 7.97 0.002% * 0.0959% (0.89 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 30.99 +/- 8.12 0.002% * 0.0783% (0.73 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD22 ASN 119 27.04 +/- 3.82 0.001% * 0.0654% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 2.29, residual support = 10.2: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 100.000% * 99.8784% (1.00 10.0 2.29 10.21) = 100.000% kept QD PHE 21 - HD22 ASN 119 22.38 +/- 4.14 0.000% * 0.0966% (0.96 1.0 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 26.15 +/- 4.49 0.000% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 0.994, residual support = 9.9: HA ASN 119 - HD22 ASN 119 4.23 +/- 0.36 90.638% * 73.7453% (1.00 0.99 10.21) = 96.942% kept HA LYS+ 120 - HD22 ASN 119 7.23 +/- 1.26 9.289% * 22.6917% (0.25 1.22 0.02) = 3.057% kept HA ASN 89 - HD22 ASN 119 16.69 +/- 3.11 0.052% * 0.5413% (0.36 0.02 0.02) = 0.000% HA TYR 83 - HD22 ASN 119 20.01 +/- 3.01 0.018% * 1.1418% (0.76 0.02 0.02) = 0.000% HA THR 61 - HD22 ASN 119 32.23 +/- 6.41 0.001% * 1.4645% (0.98 0.02 0.02) = 0.000% HA ASP- 36 - HD22 ASN 119 32.88 +/- 6.07 0.002% * 0.4154% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 4.08, residual support = 12.4: * T HN LYS+ 78 - HN SER 77 3.18 +/- 0.37 99.986% * 99.8868% (0.96 10.00 4.08 12.37) = 100.000% kept HN VAL 65 - HN SER 77 21.70 +/- 5.04 0.008% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN SER 77 24.27 +/- 4.99 0.004% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 22.55 +/- 3.78 0.002% * 0.0426% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 12 chemical-shift based assignments, quality = 0.872, support = 2.35, residual support = 4.89: * O HA SER 77 - HN SER 77 2.45 +/- 0.18 88.980% * 63.2299% (0.86 10.0 2.44 5.23) = 93.492% kept O HA ASN 76 - HN SER 77 3.53 +/- 0.09 10.746% * 36.4467% (1.00 10.0 1.00 0.02) = 6.508% kept HA VAL 73 - HN SER 77 8.97 +/- 0.89 0.055% * 0.0353% (0.48 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN SER 77 14.20 +/- 3.84 0.067% * 0.0274% (0.37 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN SER 77 13.44 +/- 5.35 0.086% * 0.0144% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN SER 77 13.45 +/- 5.41 0.043% * 0.0162% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 77 13.32 +/- 2.38 0.010% * 0.0450% (0.61 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 20.03 +/- 4.72 0.007% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN SER 77 14.90 +/- 2.42 0.005% * 0.0203% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 16.72 +/- 3.54 0.003% * 0.0249% (0.34 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN SER 77 22.78 +/- 5.73 0.001% * 0.0690% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 27.14 +/- 4.23 0.000% * 0.0355% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN SER 77 23.17 +/- 4.95 17.184% * 37.2835% (0.82 0.02 0.02) = 34.566% kept HB3 ASN 119 - HN SER 77 23.48 +/- 4.43 12.804% * 40.7401% (0.89 0.02 0.02) = 28.142% kept HE3 LYS+ 32 - HN SER 77 17.33 +/- 3.90 47.883% * 7.9556% (0.17 0.02 0.02) = 20.552% kept HE3 LYS+ 111 - HN SER 77 21.58 +/- 6.35 22.130% * 14.0208% (0.31 0.02 0.02) = 16.740% kept Reference assignment not found: HB3 ASN 76 - HN SER 77 Distance limit 4.72 A violated in 20 structures by 9.42 A, eliminated. Peak unassigned. Peak 1000 (3.86, 8.15, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.139, support = 1.95, residual support = 5.23: * O HB3 SER 77 - HN SER 77 2.98 +/- 0.67 99.611% * 95.1595% (0.14 10.0 1.95 5.23) = 99.998% kept HB2 SER 85 - HN SER 77 11.98 +/- 2.43 0.133% * 0.5807% (0.83 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HN SER 77 13.38 +/- 2.05 0.056% * 0.4775% (0.68 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN SER 77 13.32 +/- 2.38 0.042% * 0.6314% (0.90 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 12.71 +/- 2.21 0.088% * 0.2858% (0.41 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 17.17 +/- 3.32 0.032% * 0.3384% (0.48 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 77 16.24 +/- 2.90 0.014% * 0.6890% (0.99 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN SER 77 16.70 +/- 2.32 0.012% * 0.6936% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 77 19.12 +/- 3.91 0.006% * 0.4430% (0.63 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN SER 77 22.56 +/- 7.16 0.004% * 0.3936% (0.56 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN SER 77 21.14 +/- 3.58 0.003% * 0.3075% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.914, support = 0.0199, residual support = 0.0199: HA ASN 89 - HN SER 77 13.32 +/- 2.38 36.649% * 19.2073% (0.99 0.02 0.02) = 41.858% kept HA ALA 70 - HN SER 77 14.52 +/- 2.30 26.193% * 19.2440% (0.99 0.02 0.02) = 29.973% kept HA VAL 105 - HN SER 77 16.66 +/- 4.19 15.149% * 16.7300% (0.86 0.02 0.02) = 15.071% kept HA LYS+ 44 - HN SER 77 19.12 +/- 3.91 5.932% * 13.2810% (0.69 0.02 0.02) = 4.685% kept HA THR 46 - HN SER 77 21.11 +/- 4.34 6.042% * 11.6981% (0.60 0.02 0.02) = 4.203% kept HB THR 106 - HN SER 77 19.29 +/- 4.39 7.141% * 7.2386% (0.37 0.02 0.02) = 3.074% kept HA LYS+ 63 - HN SER 77 23.58 +/- 5.52 1.917% * 7.2386% (0.37 0.02 0.02) = 0.825% kept HA ARG+ 53 - HN SER 77 26.77 +/- 5.38 0.976% * 5.3625% (0.28 0.02 0.02) = 0.311% Distance limit 5.07 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.43, residual support = 12.4: * HB2 LYS+ 78 - HN SER 77 5.11 +/- 0.47 99.244% * 98.5809% (0.94 2.43 12.37) = 99.996% kept HB3 ASP- 28 - HN SER 77 17.36 +/- 4.01 0.503% * 0.6544% (0.76 0.02 0.02) = 0.003% HB2 CYS 121 - HN SER 77 21.69 +/- 5.39 0.225% * 0.1906% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 77 23.17 +/- 4.95 0.028% * 0.5741% (0.67 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.04 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 9 chemical-shift based assignments, quality = 0.505, support = 2.33, residual support = 11.0: * HB3 LYS+ 78 - HN SER 77 5.77 +/- 0.71 15.195% * 85.6354% (0.48 2.61 12.37) = 88.675% kept HB2 ASP- 82 - HN SER 77 7.75 +/- 2.00 12.422% * 9.6748% (0.76 0.19 0.02) = 8.190% kept HB3 GLU- 75 - HN SER 77 4.38 +/- 0.84 68.349% * 0.6282% (0.46 0.02 0.02) = 2.926% kept HG2 GLN 102 - HN SER 77 13.02 +/- 4.24 1.471% * 1.0782% (0.80 0.02 0.02) = 0.108% HG2 PRO 104 - HN SER 77 14.65 +/- 3.41 0.475% * 1.3346% (0.99 0.02 0.02) = 0.043% HG3 GLN 102 - HN SER 77 12.94 +/- 3.94 1.647% * 0.3358% (0.25 0.02 0.02) = 0.038% HB3 PRO 104 - HN SER 77 15.39 +/- 3.61 0.348% * 0.7623% (0.56 0.02 0.02) = 0.018% HG2 MET 126 - HN SER 77 21.23 +/- 8.90 0.080% * 0.1822% (0.13 0.02 0.02) = 0.001% HA1 GLY 58 - HN SER 77 23.17 +/- 4.95 0.014% * 0.3684% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 1.29, residual support = 32.9: * O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 10.0 10.00 1.29 32.86) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 1.94, residual support = 7.76: HG3 MET 126 - HE22 GLN 102 11.74 +/- 8.21 36.242% * 26.1221% (0.37 2.44 10.70) = 44.547% kept HG3 GLU- 75 - HE22 GLN 102 12.20 +/- 5.20 16.517% * 52.5169% (0.99 1.85 7.06) = 40.816% kept HG3 GLU- 18 - HE22 GLN 102 9.69 +/- 3.71 20.210% * 13.4413% (0.64 0.73 0.87) = 12.782% kept HG3 MET 118 - HE22 GLN 102 12.83 +/- 3.72 6.312% * 5.3770% (0.80 0.24 0.02) = 1.597% kept HB VAL 80 - HE22 GLN 102 13.77 +/- 4.56 9.060% * 0.2997% (0.52 0.02 0.02) = 0.128% HA1 GLY 58 - HE22 GLN 102 18.36 +/- 6.26 7.666% * 0.2204% (0.38 0.02 0.02) = 0.080% HG3 GLU- 109 - HE22 GLN 102 14.85 +/- 3.97 1.953% * 0.2554% (0.45 0.02 0.02) = 0.023% HG3 GLU- 107 - HE22 GLN 102 14.01 +/- 4.11 0.711% * 0.3456% (0.60 0.02 0.02) = 0.012% HG2 GLU- 56 - HE22 GLN 102 20.89 +/- 5.96 0.327% * 0.5109% (0.89 0.02 0.02) = 0.008% HG3 GLU- 54 - HE22 GLN 102 22.83 +/- 7.29 0.763% * 0.0771% (0.13 0.02 0.02) = 0.003% HB2 GLU- 50 - HE22 GLN 102 19.22 +/- 5.45 0.146% * 0.3225% (0.56 0.02 0.02) = 0.002% HB3 PRO 52 - HE22 GLN 102 22.99 +/- 6.12 0.092% * 0.5109% (0.89 0.02 0.02) = 0.002% Distance limit 5.26 A violated in 4 structures by 0.88 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.959, support = 2.83, residual support = 4.44: HB3 GLU- 75 - HE22 GLN 102 12.06 +/- 4.51 19.810% * 55.6608% (0.98 3.97 7.06) = 57.876% kept HB VAL 125 - HE22 GLN 102 13.80 +/- 7.45 24.867% * 15.1967% (0.89 1.19 0.66) = 19.835% kept HD3 LYS+ 110 - HE22 GLN 102 9.69 +/- 3.97 16.569% * 21.2795% (0.99 1.50 1.01) = 18.506% kept HB2 LYS+ 110 - HE22 GLN 102 10.76 +/- 4.02 10.107% * 6.6748% (0.96 0.48 1.01) = 3.541% kept HB3 LYS+ 120 - HE22 GLN 102 13.98 +/- 5.29 9.917% * 0.2478% (0.86 0.02 0.02) = 0.129% HB VAL 87 - HE22 GLN 102 11.34 +/- 4.05 8.801% * 0.1848% (0.64 0.02 0.02) = 0.085% HA1 GLY 58 - HE22 GLN 102 18.36 +/- 6.26 9.229% * 0.0483% (0.17 0.02 0.02) = 0.023% HG3 GLU- 56 - HE22 GLN 102 20.33 +/- 5.79 0.416% * 0.0565% (0.20 0.02 0.02) = 0.001% HB2 LEU 43 - HE22 GLN 102 16.53 +/- 2.32 0.087% * 0.2637% (0.92 0.02 0.02) = 0.001% HB VAL 65 - HE22 GLN 102 20.20 +/- 4.75 0.074% * 0.1732% (0.60 0.02 0.02) = 0.001% HG3 ARG+ 53 - HE22 GLN 102 21.78 +/- 6.47 0.040% * 0.1503% (0.52 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 102 16.60 +/- 2.46 0.084% * 0.0636% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.67 A, kept. Peak 1007 (7.36, 7.37, 110.39 ppm): 1 diagonal assignment: * HE22 GLN 102 - HE22 GLN 102 (0.45) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 0.02, residual support = 0.02: HB ILE 48 - HE22 GLN 102 17.77 +/- 4.18 58.629% * 67.8452% (0.86 0.02 0.02) = 74.938% kept HB3 GLU- 50 - HE22 GLN 102 19.48 +/- 5.99 41.371% * 32.1548% (0.41 0.02 0.02) = 25.062% kept Distance limit 5.50 A violated in 19 structures by 10.21 A, eliminated. Peak unassigned. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 16 chemical-shift based assignments, quality = 0.999, support = 1.0, residual support = 0.999: O HA2 GLY 114 - HN GLY 114 2.57 +/- 0.28 97.676% * 98.2913% (1.00 10.0 1.00 1.00) = 99.998% kept HA SER 85 - HN GLY 114 9.16 +/- 2.97 1.104% * 0.0808% (0.41 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLY 114 10.79 +/- 4.00 0.853% * 0.1034% (0.53 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLY 114 9.94 +/- 2.54 0.080% * 0.1778% (0.90 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLY 114 22.44 +/- 8.05 0.145% * 0.0808% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLY 114 11.69 +/- 3.28 0.063% * 0.0607% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLY 114 23.26 +/- 8.30 0.014% * 0.1705% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLY 114 14.69 +/- 3.46 0.012% * 0.1642% (0.83 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 114 13.57 +/- 3.32 0.022% * 0.0738% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLY 114 14.21 +/- 2.26 0.009% * 0.1763% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 114 14.41 +/- 3.35 0.016% * 0.1033% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLY 114 25.40 +/- 7.57 0.002% * 0.1927% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLY 114 27.04 +/- 8.44 0.001% * 0.0808% (0.41 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLY 114 24.24 +/- 5.83 0.001% * 0.0671% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 114 23.65 +/- 4.46 0.000% * 0.0957% (0.49 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 114 26.30 +/- 7.15 0.000% * 0.0808% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.01, residual support = 2.11: O HA LYS+ 113 - HN GLY 114 2.68 +/- 0.48 92.747% * 84.1902% (0.90 10.0 1.00 2.14) = 98.829% kept HA ASP- 115 - HN GLY 114 5.02 +/- 0.74 5.938% * 15.5411% (0.98 1.0 1.69 0.02) = 1.168% kept HA PRO 116 - HN GLY 114 6.36 +/- 0.72 1.208% * 0.1873% (1.00 1.0 0.02 2.34) = 0.003% HA ASN 89 - HN GLY 114 9.94 +/- 2.54 0.106% * 0.0485% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 40 - HN GLY 114 22.31 +/- 4.12 0.001% * 0.0329% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1012 (3.89, 8.32, 110.11 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 0.96, residual support = 2.33: HD2 PRO 116 - HN GLY 114 4.23 +/- 1.30 63.441% * 87.1507% (0.80 0.97 2.34) = 99.322% kept HD2 PRO 86 - HN GLY 114 8.74 +/- 2.69 8.019% * 1.9529% (0.87 0.02 0.02) = 0.281% HA VAL 125 - HN GLY 114 16.79 +/- 5.21 3.644% * 1.6348% (0.73 0.02 0.02) = 0.107% HA VAL 87 - HN GLY 114 9.20 +/- 3.58 11.423% * 0.4455% (0.20 0.02 0.02) = 0.091% HA THR 96 - HN GLY 114 17.81 +/- 4.38 3.681% * 1.0094% (0.45 0.02 0.02) = 0.067% HB2 SER 85 - HN GLY 114 9.85 +/- 3.15 3.114% * 1.0094% (0.45 0.02 0.02) = 0.056% HA ASN 89 - HN GLY 114 9.94 +/- 2.54 1.160% * 2.0985% (0.93 0.02 0.02) = 0.044% HB3 SER 88 - HN GLY 114 10.16 +/- 2.74 5.424% * 0.3047% (0.14 0.02 0.02) = 0.030% HB2 SER 77 - HN GLY 114 18.31 +/- 3.54 0.030% * 1.1845% (0.53 0.02 0.02) = 0.001% HA LYS+ 44 - HN GLY 114 21.03 +/- 4.98 0.014% * 1.7229% (0.76 0.02 0.02) = 0.000% HB3 SER 77 - HN GLY 114 17.91 +/- 3.28 0.027% * 0.7357% (0.33 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 114 21.97 +/- 6.06 0.023% * 0.7511% (0.33 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 3 structures by 0.26 A, kept. Peak 1013 (4.89, 8.32, 110.11 ppm): 7 chemical-shift based assignments, quality = 0.37, support = 0.92, residual support = 2.35: HA GLN 102 - HN GLY 114 9.07 +/- 3.48 53.493% * 89.3700% (0.37 0.93 2.38) = 98.838% kept HA ASN 89 - HN GLY 114 9.94 +/- 2.54 28.144% * 0.8344% (0.16 0.02 0.02) = 0.486% HA ILE 19 - HN GLY 114 13.02 +/- 3.25 5.969% * 2.2943% (0.45 0.02 0.02) = 0.283% HA ALA 33 - HN GLY 114 19.45 +/- 4.82 4.569% * 1.9206% (0.37 0.02 0.02) = 0.181% HA SER 69 - HN GLY 114 19.88 +/- 3.34 1.116% * 3.5151% (0.69 0.02 0.02) = 0.081% HA THR 95 - HN GLY 114 18.16 +/- 4.08 4.598% * 0.7896% (0.15 0.02 0.02) = 0.075% HA HIS+ 98 - HN GLY 114 16.52 +/- 3.76 2.111% * 1.2760% (0.25 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 16 structures by 3.59 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 15 chemical-shift based assignments, quality = 0.836, support = 2.43, residual support = 3.72: HA ASN 89 - HN GLY 92 5.84 +/- 1.02 29.805% * 74.8069% (0.93 2.95 4.89) = 75.337% kept HA GLU- 18 - HN GLY 92 5.88 +/- 2.01 43.648% * 10.3440% (0.68 0.56 0.10) = 15.256% kept HA VAL 73 - HN GLY 92 6.54 +/- 2.09 24.550% * 11.3147% (0.33 1.27 0.19) = 9.386% kept HA ASP- 82 - HN GLY 92 12.70 +/- 3.56 0.984% * 0.3069% (0.56 0.02 0.02) = 0.010% HA LYS+ 110 - HN GLY 92 14.66 +/- 3.62 0.445% * 0.5313% (0.98 0.02 0.02) = 0.008% HA GLU- 109 - HN GLY 92 16.89 +/- 3.68 0.081% * 0.4528% (0.83 0.02 0.02) = 0.001% HA MET 126 - HN GLY 92 16.27 +/- 6.87 0.307% * 0.0734% (0.13 0.02 0.02) = 0.001% HA ALA 42 - HN GLY 92 19.79 +/- 2.71 0.019% * 0.5231% (0.96 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 17.84 +/- 3.32 0.074% * 0.1062% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 92 22.36 +/- 2.83 0.009% * 0.5373% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLY 92 17.28 +/- 3.21 0.048% * 0.0836% (0.15 0.02 0.02) = 0.000% HA SER 49 - HN GLY 92 22.83 +/- 2.59 0.007% * 0.3507% (0.64 0.02 0.02) = 0.000% HA PRO 59 - HN GLY 92 22.71 +/- 4.34 0.013% * 0.0949% (0.17 0.02 0.02) = 0.000% HA GLU- 64 - HN GLY 92 23.88 +/- 3.05 0.007% * 0.1673% (0.31 0.02 0.02) = 0.000% HA GLU- 54 - HN GLY 92 27.70 +/- 4.28 0.003% * 0.3069% (0.56 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 2 structures by 0.43 A, kept. Peak 1018 (3.81, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 10.3: * O HA2 GLY 92 - HN GLY 92 2.78 +/- 0.22 96.978% * 78.8458% (0.48 10.0 2.60 10.36) = 99.302% kept HA ASN 89 - HN GLY 92 5.84 +/- 1.02 2.635% * 20.3913% (0.85 1.0 2.95 4.89) = 0.698% kept HD3 PRO 116 - HN GLY 92 13.02 +/- 3.60 0.298% * 0.1113% (0.68 1.0 0.02 0.02) = 0.000% HD3 PRO 112 - HN GLY 92 15.15 +/- 3.65 0.083% * 0.1563% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 17.84 +/- 3.32 0.003% * 0.0627% (0.39 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HN GLY 92 20.59 +/- 3.12 0.001% * 0.1606% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HN GLY 92 21.67 +/- 3.03 0.001% * 0.1616% (0.99 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 92 20.71 +/- 2.35 0.001% * 0.1104% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 2.59, residual support = 10.3: * O HA1 GLY 92 - HN GLY 92 2.42 +/- 0.25 96.951% * 59.1300% (0.34 10.0 2.60 10.36) = 99.029% kept HA ALA 93 - HN GLY 92 4.92 +/- 0.23 1.885% * 15.3611% (0.96 1.0 1.84 14.46) = 0.500% kept HA ASN 89 - HN GLY 92 5.84 +/- 1.02 1.090% * 25.0254% (0.97 1.0 2.95 4.89) = 0.471% HB3 SER 77 - HN GLY 92 13.90 +/- 3.63 0.024% * 0.1690% (0.97 1.0 0.02 0.02) = 0.000% HB THR 95 - HN GLY 92 10.42 +/- 1.44 0.032% * 0.0591% (0.34 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLY 92 14.06 +/- 3.52 0.014% * 0.0844% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 17.84 +/- 3.32 0.005% * 0.1710% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.25, residual support = 14.5: * T HN ALA 93 - HN GLY 92 2.53 +/- 0.37 99.843% * 99.7691% (0.99 10.00 3.25 14.46) = 100.000% kept HN VAL 87 - HN GLY 92 9.64 +/- 1.89 0.153% * 0.0687% (0.68 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 18.93 +/- 3.37 0.003% * 0.0647% (0.64 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 26.15 +/- 3.40 0.000% * 0.0801% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 24.05 +/- 2.97 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 3.21, residual support = 10.2: * QB ALA 91 - HN GLY 92 2.56 +/- 0.65 96.505% * 96.3900% (0.96 3.21 10.23) = 99.984% kept HB2 LEU 17 - HN GLY 92 6.19 +/- 1.53 1.978% * 0.3527% (0.56 0.02 0.02) = 0.007% HG13 ILE 19 - HN GLY 92 8.04 +/- 1.92 0.985% * 0.6175% (0.99 0.02 0.02) = 0.007% HG LEU 74 - HN GLY 92 8.30 +/- 2.92 0.381% * 0.3412% (0.54 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLY 92 11.26 +/- 2.07 0.043% * 0.5204% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLY 92 10.58 +/- 2.01 0.038% * 0.3779% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 92 10.69 +/- 2.34 0.051% * 0.1923% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLY 92 14.95 +/- 3.14 0.010% * 0.3527% (0.56 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLY 92 16.44 +/- 2.32 0.005% * 0.6216% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - HN GLY 92 16.52 +/- 2.31 0.004% * 0.2338% (0.37 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.87, residual support = 10.2: * HN ALA 91 - HN GLY 92 3.11 +/- 0.82 97.901% * 98.8618% (0.92 3.87 10.23) = 99.994% kept HN ASN 89 - HN GLY 92 7.17 +/- 1.03 1.507% * 0.3136% (0.56 0.02 4.89) = 0.005% HN ASN 76 - HN GLY 92 11.73 +/- 2.83 0.437% * 0.0855% (0.15 0.02 0.02) = 0.000% HN VAL 99 - HN GLY 92 13.25 +/- 2.31 0.117% * 0.2277% (0.41 0.02 0.02) = 0.000% HN ASP- 28 - HN GLY 92 17.42 +/- 3.20 0.038% * 0.5114% (0.92 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 6 chemical-shift based assignments, quality = 0.258, support = 2.94, residual support = 4.88: HA ASN 89 - HN GLY 92 5.84 +/- 1.02 89.385% * 92.2823% (0.26 2.95 4.89) = 99.730% kept HA LYS+ 113 - HN GLY 92 12.54 +/- 3.26 3.938% * 2.0076% (0.83 0.02 0.02) = 0.096% HA ASP- 115 - HN GLY 92 14.82 +/- 4.10 3.290% * 2.3982% (0.99 0.02 0.02) = 0.095% HA PRO 116 - HN GLY 92 13.74 +/- 3.50 2.598% * 2.3559% (0.98 0.02 0.02) = 0.074% HA VAL 40 - HN GLY 92 17.08 +/- 3.50 0.449% * 0.5351% (0.22 0.02 0.02) = 0.003% HA MET 118 - HN GLY 92 16.27 +/- 3.59 0.340% * 0.4209% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 8 structures by 0.65 A, kept. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 11 chemical-shift based assignments, quality = 0.884, support = 2.88, residual support = 5.76: * O HA2 GLY 26 - HN GLY 26 2.53 +/- 0.20 60.795% * 44.3882% (0.80 10.0 2.89 5.76) = 55.516% kept O HA1 GLY 26 - HN GLY 26 2.75 +/- 0.27 39.094% * 55.3111% (0.99 10.0 2.86 5.76) = 44.484% kept HB THR 61 - HN GLY 26 13.82 +/- 4.02 0.031% * 0.0381% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 12.55 +/- 3.94 0.040% * 0.0208% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLY 26 12.43 +/- 2.57 0.032% * 0.0154% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 26 18.00 +/- 4.34 0.003% * 0.0441% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 23.52 +/- 4.28 0.002% * 0.0171% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 26 19.19 +/- 2.15 0.000% * 0.0549% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 26 23.69 +/- 6.38 0.000% * 0.0497% (0.89 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 21.15 +/- 3.48 0.001% * 0.0270% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 26 19.69 +/- 1.89 0.000% * 0.0336% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.462, support = 0.02, residual support = 2.12: HA ILE 48 - HN GLY 26 8.82 +/- 3.98 74.492% * 33.4411% (0.48 0.02 2.56) = 82.790% kept HA ASN 89 - HN GLY 26 18.00 +/- 4.34 11.070% * 33.3618% (0.48 0.02 0.02) = 12.275% kept HA1 GLY 30 - HN GLY 26 11.52 +/- 1.26 13.576% * 9.4297% (0.13 0.02 0.02) = 4.255% kept HB3 SER 69 - HN GLY 26 18.50 +/- 3.10 0.862% * 23.7674% (0.34 0.02 0.02) = 0.681% kept Distance limit 4.15 A violated in 20 structures by 3.10 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.919, support = 3.04, residual support = 8.61: * T HN ASP- 25 - HN GLY 26 2.40 +/- 0.35 99.967% * 99.4191% (0.92 10.00 3.04 8.61) = 100.000% kept HD21 ASN 57 - HN GLY 26 11.71 +/- 2.69 0.033% * 0.0567% (0.52 1.00 0.02 0.02) = 0.000% T HN LYS+ 78 - HN GLY 26 23.10 +/- 4.49 0.000% * 0.5242% (0.48 10.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 2.61, residual support = 7.58: * HN SER 27 - HN GLY 26 3.95 +/- 0.48 99.746% * 94.9053% (0.28 2.61 7.58) = 99.996% kept HN MET 126 - HN GLY 26 22.58 +/- 7.17 0.094% * 1.8970% (0.72 0.02 0.02) = 0.002% HN LEU 43 - HN GLY 26 15.56 +/- 2.20 0.039% * 2.4713% (0.94 0.02 0.02) = 0.001% HN LYS+ 111 - HN GLY 26 19.72 +/- 7.26 0.122% * 0.7264% (0.28 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 2.52, residual support = 8.61: * O HA ASP- 25 - HN GLY 26 3.24 +/- 0.15 99.956% * 99.8510% (0.86 10.0 2.52 8.61) = 100.000% kept HA ASN 89 - HN GLY 26 18.00 +/- 4.34 0.041% * 0.0568% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HN GLY 26 20.94 +/- 3.18 0.003% * 0.0922% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 1.17, residual support = 0.61: QG2 THR 24 - HN GLY 26 4.54 +/- 0.34 29.534% * 67.3267% (0.56 1.31 0.75) = 58.619% kept HB3 LEU 23 - HN GLY 26 3.88 +/- 1.28 62.501% * 22.2653% (0.25 0.98 0.41) = 41.026% kept HG13 ILE 29 - HN GLY 26 7.96 +/- 1.67 3.772% * 1.2504% (0.68 0.02 0.65) = 0.139% HG3 LYS+ 60 - HN GLY 26 12.86 +/- 4.53 2.583% * 1.7219% (0.94 0.02 0.02) = 0.131% HD3 LYS+ 60 - HN GLY 26 12.78 +/- 4.81 1.528% * 1.8163% (0.99 0.02 0.02) = 0.082% HB ILE 19 - HN GLY 26 14.86 +/- 1.34 0.024% * 1.7567% (0.96 0.02 0.02) = 0.001% HB3 LEU 90 - HN GLY 26 20.14 +/- 4.76 0.017% * 1.4576% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN GLY 26 15.14 +/- 1.88 0.033% * 0.6209% (0.34 0.02 0.02) = 0.001% HG LEU 17 - HN GLY 26 19.07 +/- 3.03 0.009% * 1.7843% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.808, support = 0.0199, residual support = 0.0199: HA LYS+ 44 - HN GLY 26 11.98 +/- 2.44 32.256% * 18.0457% (0.77 0.02 0.02) = 34.328% kept HA LYS+ 63 - HN GLY 26 14.69 +/- 4.01 18.926% * 23.1371% (0.99 0.02 0.02) = 25.824% kept HB2 SER 49 - HN GLY 26 12.18 +/- 2.37 27.201% * 15.9284% (0.68 0.02 0.02) = 25.552% kept HA ASN 89 - HN GLY 26 18.00 +/- 4.34 7.519% * 23.1646% (0.99 0.02 0.02) = 10.272% kept HA VAL 105 - HN GLY 26 19.35 +/- 6.56 11.561% * 4.0610% (0.17 0.02 0.02) = 2.769% kept HA ALA 70 - HN GLY 26 20.66 +/- 2.87 1.545% * 10.3962% (0.45 0.02 0.02) = 0.948% kept HB3 SER 77 - HN GLY 26 22.11 +/- 4.00 0.992% * 5.2670% (0.23 0.02 0.02) = 0.308% Distance limit 5.50 A violated in 19 structures by 3.64 A, eliminated. Peak unassigned. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.81, residual support = 17.0: * T HN LYS+ 60 - HN THR 61 3.43 +/- 0.59 99.687% * 99.7635% (0.83 10.00 4.81 17.03) = 100.000% kept HN ASN 57 - HN THR 61 9.62 +/- 1.20 0.270% * 0.1194% (1.00 1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN THR 61 15.48 +/- 3.58 0.044% * 0.1171% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.03 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 2.62, residual support = 2.16: HB2 PRO 59 - HN THR 61 5.28 +/- 1.07 45.038% * 44.6172% (0.92 3.08 2.33) = 55.925% kept HB3 PRO 59 - HN THR 61 5.68 +/- 1.08 32.606% * 36.5863% (1.00 2.34 2.33) = 33.200% kept * HB2 LYS+ 66 - HN THR 61 7.86 +/- 2.60 22.259% * 17.5550% (0.98 1.14 0.71) = 10.875% kept HG3 PRO 112 - HN THR 61 24.25 +/- 6.69 0.023% * 0.3131% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN THR 61 20.58 +/- 4.14 0.024% * 0.2156% (0.69 0.02 0.02) = 0.000% HB VAL 73 - HN THR 61 20.31 +/- 3.50 0.014% * 0.1903% (0.61 0.02 0.02) = 0.000% HB2 PRO 104 - HN THR 61 22.45 +/- 4.34 0.011% * 0.2030% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 21.36 +/- 4.08 0.018% * 0.0969% (0.31 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 27.84 +/- 6.26 0.004% * 0.0699% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 61 30.21 +/- 5.94 0.002% * 0.1528% (0.49 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.02 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 4.22, residual support = 28.9: * QG2 THR 61 - HN THR 61 2.88 +/- 0.42 99.881% * 98.4770% (0.99 4.22 28.91) = 100.000% kept QG2 THR 96 - HN THR 61 15.56 +/- 4.07 0.024% * 0.2665% (0.57 0.02 0.02) = 0.000% QB ALA 33 - HN THR 61 15.58 +/- 4.06 0.043% * 0.0726% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN THR 61 17.92 +/- 4.67 0.006% * 0.4678% (0.99 0.02 0.02) = 0.000% QG2 THR 95 - HN THR 61 15.43 +/- 3.42 0.016% * 0.1453% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 61 15.19 +/- 3.63 0.026% * 0.0726% (0.15 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 61 22.21 +/- 5.48 0.003% * 0.3933% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 61 27.04 +/- 6.85 0.001% * 0.1048% (0.22 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 15 chemical-shift based assignments, quality = 0.713, support = 1.29, residual support = 10.8: * HG2 GLU- 64 - HN THR 61 5.60 +/- 2.25 54.697% * 37.4144% (0.90 0.69 1.62) = 68.399% kept HB VAL 62 - HN THR 61 6.57 +/- 0.40 18.163% * 50.4706% (0.31 2.69 31.74) = 30.639% kept HB3 GLU- 45 - HN THR 61 9.64 +/- 3.57 19.839% * 1.0168% (0.83 0.02 0.02) = 0.674% kept HB2 LYS+ 44 - HN THR 61 9.76 +/- 2.46 6.418% * 1.1932% (0.98 0.02 0.02) = 0.256% HB3 PRO 31 - HN THR 61 15.51 +/- 3.83 0.296% * 1.1932% (0.98 0.02 0.02) = 0.012% HB3 PRO 112 - HN THR 61 24.56 +/- 6.94 0.157% * 1.2065% (0.99 0.02 0.02) = 0.006% HB2 PRO 112 - HN THR 61 23.97 +/- 7.02 0.118% * 1.2173% (1.00 0.02 0.02) = 0.005% HB VAL 105 - HN THR 61 23.72 +/- 5.28 0.140% * 0.9303% (0.76 0.02 0.02) = 0.004% HB2 GLU- 18 - HN THR 61 20.40 +/- 3.96 0.033% * 1.0168% (0.83 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 61 21.11 +/- 4.65 0.058% * 0.5082% (0.42 0.02 0.02) = 0.001% HG2 PRO 116 - HN THR 61 25.80 +/- 5.56 0.015% * 1.1932% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN THR 61 24.67 +/- 5.88 0.027% * 0.6404% (0.53 0.02 0.02) = 0.001% HB3 GLU- 107 - HN THR 61 27.93 +/- 5.84 0.016% * 0.8362% (0.69 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 61 24.64 +/- 4.19 0.011% * 0.7875% (0.65 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 61 24.56 +/- 4.24 0.011% * 0.3757% (0.31 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 1 structures by 0.13 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.16, residual support = 28.9: * O HB THR 61 - HN THR 61 2.75 +/- 0.38 99.537% * 99.3794% (0.69 10.0 5.16 28.91) = 100.000% kept HA1 GLY 26 - HN THR 61 12.19 +/- 3.73 0.409% * 0.0286% (0.20 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 61 11.78 +/- 2.76 0.048% * 0.0761% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 61 19.92 +/- 3.47 0.002% * 0.1337% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN THR 61 20.14 +/- 3.60 0.001% * 0.1106% (0.76 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN THR 61 24.77 +/- 6.83 0.001% * 0.1158% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 21.60 +/- 3.70 0.001% * 0.1197% (0.83 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 61 22.83 +/- 4.83 0.001% * 0.0361% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 3.28, residual support = 28.9: * O HA THR 61 - HN THR 61 2.93 +/- 0.02 99.995% * 99.7300% (0.98 10.0 3.28 28.91) = 100.000% kept HA TYR 83 - HN THR 61 22.82 +/- 5.85 0.003% * 0.0778% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 21.60 +/- 3.70 0.001% * 0.0369% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 22.85 +/- 3.71 0.001% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN THR 61 30.56 +/- 6.14 0.000% * 0.1017% (1.00 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 30.04 +/- 6.15 0.000% * 0.0254% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 2.06, residual support = 2.0: HG3 GLU- 64 - HN THR 61 5.56 +/- 2.12 60.184% * 42.4235% (0.80 1.35 1.62) = 53.194% kept HA1 GLY 58 - HN THR 61 6.52 +/- 1.59 39.804% * 56.4411% (0.50 2.87 2.43) = 46.806% kept HB2 PRO 86 - HN THR 61 25.83 +/- 4.26 0.006% * 0.7834% (1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HN THR 61 25.84 +/- 4.35 0.006% * 0.3520% (0.45 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.02 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 2.75, residual support = 17.0: * HB3 LYS+ 60 - HN THR 61 3.50 +/- 1.00 98.590% * 96.7369% (0.49 2.75 17.03) = 99.990% kept HB3 LEU 67 - HN THR 61 11.53 +/- 2.52 0.627% * 0.9941% (0.69 0.02 0.02) = 0.007% HG3 LYS+ 55 - HN THR 61 10.55 +/- 1.94 0.459% * 0.4024% (0.28 0.02 0.02) = 0.002% QB ALA 70 - HN THR 61 16.45 +/- 2.91 0.243% * 0.2534% (0.17 0.02 0.02) = 0.001% HG LEU 74 - HN THR 61 17.92 +/- 4.67 0.053% * 0.4330% (0.30 0.02 0.02) = 0.000% HG LEU 90 - HN THR 61 24.28 +/- 4.69 0.011% * 0.8193% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 61 22.65 +/- 6.96 0.017% * 0.3609% (0.25 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 2.43, residual support = 6.03: * QD1 ILE 48 - HN THR 61 4.67 +/- 1.53 76.009% * 29.9641% (0.25 2.82 6.03) = 73.786% kept HG13 ILE 48 - HN THR 61 6.89 +/- 1.68 11.333% * 58.3812% (1.00 1.37 6.03) = 21.435% kept HG12 ILE 48 - HN THR 61 6.61 +/- 1.80 12.658% * 11.6547% (0.25 1.10 6.03) = 4.779% kept Distance limit 5.10 A violated in 4 structures by 0.29 A, kept. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 3.06, residual support = 9.7: * O HA THR 79 - HN THR 79 2.91 +/- 0.01 76.123% * 70.7620% (1.00 10.0 2.76 6.84) = 88.700% kept O HA LYS+ 78 - HN THR 79 3.55 +/- 0.11 23.588% * 29.0911% (0.41 10.0 5.36 32.13) = 11.300% kept HA LYS+ 72 - HN THR 79 11.71 +/- 2.95 0.146% * 0.0241% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 79 10.72 +/- 2.60 0.115% * 0.0142% (0.20 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN THR 79 13.72 +/- 3.21 0.019% * 0.0706% (1.00 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 79 14.05 +/- 1.74 0.008% * 0.0380% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.63, residual support = 32.1: * HB3 LYS+ 78 - HN THR 79 3.47 +/- 0.57 98.418% * 98.0333% (0.90 4.63 32.13) = 99.994% kept HB3 GLU- 75 - HN THR 79 8.13 +/- 1.06 1.280% * 0.3429% (0.73 0.02 0.02) = 0.005% HG3 GLN 102 - HN THR 79 13.86 +/- 3.49 0.165% * 0.4722% (1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HN THR 79 18.88 +/- 4.39 0.032% * 0.4467% (0.94 0.02 0.02) = 0.000% HG2 PRO 104 - HN THR 79 15.13 +/- 2.95 0.089% * 0.1457% (0.31 0.02 0.02) = 0.000% HB VAL 47 - HN THR 79 21.91 +/- 4.60 0.006% * 0.4467% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 24.90 +/- 5.71 0.010% * 0.1124% (0.24 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.57, residual support = 32.1: * HB2 LYS+ 78 - HN THR 79 2.50 +/- 0.48 99.992% * 96.8228% (0.25 5.57 32.13) = 100.000% kept HB2 CYS 121 - HN THR 79 21.48 +/- 4.37 0.007% * 1.2868% (0.92 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 24.90 +/- 5.71 0.001% * 0.8781% (0.63 0.02 0.02) = 0.000% HG3 GLU- 50 - HN THR 79 25.35 +/- 4.33 0.000% * 1.0122% (0.73 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 4.32, residual support = 32.1: * HG3 LYS+ 78 - HN THR 79 2.88 +/- 0.96 99.478% * 97.0949% (0.99 4.32 32.13) = 99.998% kept HB ILE 100 - HN THR 79 14.55 +/- 4.73 0.230% * 0.3634% (0.80 0.02 0.02) = 0.001% HG12 ILE 101 - HN THR 79 15.59 +/- 5.95 0.160% * 0.3634% (0.80 0.02 0.02) = 0.001% HB3 LEU 17 - HN THR 79 13.82 +/- 3.29 0.057% * 0.3296% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 79 17.98 +/- 4.79 0.021% * 0.4071% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 79 18.09 +/- 4.63 0.019% * 0.3937% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 79 18.43 +/- 4.09 0.015% * 0.2753% (0.61 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 79 19.50 +/- 4.46 0.008% * 0.3634% (0.80 0.02 0.02) = 0.000% HG LEU 23 - HN THR 79 21.96 +/- 4.30 0.002% * 0.3296% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 79 17.76 +/- 3.85 0.010% * 0.0795% (0.17 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 2.21, residual support = 10.0: * T HN ASP- 82 - HN THR 79 4.17 +/- 0.46 100.000% *100.0000% (0.96 10.00 2.21 10.02) = 100.000% kept Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 4.39, residual support = 6.84: * QG2 THR 79 - HN THR 79 2.82 +/- 0.72 99.519% * 98.6821% (0.94 4.39 6.84) = 99.998% kept HG LEU 74 - HN THR 79 10.37 +/- 1.72 0.259% * 0.4710% (0.99 0.02 0.02) = 0.001% QG2 THR 96 - HN THR 79 14.02 +/- 3.97 0.134% * 0.1953% (0.41 0.02 0.02) = 0.000% QG2 THR 95 - HN THR 79 13.77 +/- 3.29 0.085% * 0.2130% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 79 21.28 +/- 5.37 0.003% * 0.4386% (0.92 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 5.41, residual support = 32.1: * HG2 LYS+ 78 - HN THR 79 2.70 +/- 0.81 99.285% * 96.9228% (0.73 5.42 32.13) = 99.998% kept HG LEU 74 - HN THR 79 10.37 +/- 1.72 0.435% * 0.2644% (0.54 0.02 0.02) = 0.001% QB ALA 91 - HN THR 79 11.22 +/- 3.47 0.130% * 0.4930% (1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HN THR 79 13.77 +/- 3.47 0.089% * 0.2027% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 79 14.42 +/- 2.86 0.013% * 0.4551% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 79 16.28 +/- 2.67 0.012% * 0.3767% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 79 16.34 +/- 2.38 0.010% * 0.3386% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 79 16.10 +/- 2.96 0.016% * 0.2210% (0.45 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 79 20.67 +/- 4.15 0.006% * 0.4663% (0.94 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 79 17.45 +/- 4.06 0.004% * 0.2594% (0.53 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.338, support = 3.52, residual support = 16.7: * O HA1 GLY 58 - HN GLY 58 2.44 +/- 0.24 99.725% * 97.6409% (0.34 10.0 3.52 16.66) = 99.999% kept HG3 GLU- 54 - HN GLY 58 8.86 +/- 1.62 0.126% * 0.2758% (0.95 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLY 58 11.48 +/- 2.76 0.084% * 0.2288% (0.79 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLY 58 9.71 +/- 1.33 0.038% * 0.1281% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLY 58 26.64 +/- 9.23 0.010% * 0.2563% (0.89 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN GLY 58 24.20 +/- 7.61 0.005% * 0.2703% (0.94 1.0 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLY 58 22.46 +/- 8.35 0.004% * 0.2479% (0.86 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 24.58 +/- 7.78 0.003% * 0.1963% (0.68 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLY 58 26.54 +/- 8.22 0.002% * 0.2184% (0.76 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLY 58 21.60 +/- 4.33 0.001% * 0.2075% (0.72 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HN GLY 58 27.52 +/- 7.41 0.000% * 0.1618% (0.56 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 23.13 +/- 5.12 0.001% * 0.0566% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLY 58 24.21 +/- 4.89 0.000% * 0.0713% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 23.58 +/- 4.24 0.000% * 0.0400% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 3.17, residual support = 16.8: * O HA1 GLY 58 - HN GLY 58 2.44 +/- 0.24 62.599% * 65.5405% (0.89 10.0 3.52 16.66) = 82.915% kept O HA2 GLY 58 - HN GLY 58 2.77 +/- 0.19 31.348% * 25.2228% (0.48 10.0 1.42 16.66) = 15.979% kept HB3 ASN 57 - HN GLY 58 3.99 +/- 0.57 6.043% * 9.0510% (0.99 1.0 2.48 25.14) = 1.105% kept HE3 LYS+ 111 - HN GLY 58 26.29 +/- 8.64 0.009% * 0.0162% (0.22 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 58 17.73 +/- 4.06 0.001% * 0.0274% (0.37 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 22.57 +/- 4.75 0.000% * 0.0690% (0.94 1.0 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 29.98 +/- 8.01 0.000% * 0.0730% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 11 chemical-shift based assignments, quality = 0.987, support = 2.21, residual support = 25.1: * O HA ASN 57 - HN GLY 58 3.30 +/- 0.30 97.959% * 99.2464% (0.99 10.0 2.21 25.14) = 99.998% kept HA LYS+ 60 - HN GLY 58 7.92 +/- 1.10 1.041% * 0.0960% (0.95 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN GLY 58 9.45 +/- 1.51 0.350% * 0.0941% (0.94 1.0 0.02 2.42) = 0.000% HA2 GLY 26 - HN GLY 58 10.44 +/- 2.26 0.398% * 0.0603% (0.60 1.0 0.02 0.02) = 0.000% HA1 GLY 26 - HN GLY 58 10.92 +/- 2.39 0.238% * 0.0277% (0.27 1.0 0.02 0.02) = 0.000% HA SER 88 - HN GLY 58 23.92 +/- 4.92 0.005% * 0.0643% (0.64 1.0 0.02 0.02) = 0.000% HA THR 38 - HN GLY 58 21.62 +/- 3.62 0.003% * 0.0892% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 58 22.33 +/- 3.36 0.002% * 0.0989% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 58 22.31 +/- 4.03 0.003% * 0.0761% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 58 24.22 +/- 4.14 0.002% * 0.0986% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 58 28.66 +/- 6.20 0.001% * 0.0484% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.912, support = 3.22, residual support = 25.1: * T HN ASN 57 - HN GLY 58 2.51 +/- 0.52 96.654% * 96.5850% (0.91 10.00 3.22 25.14) = 99.882% kept HN LYS+ 60 - HN GLY 58 6.65 +/- 1.05 3.341% * 3.3015% (0.60 1.00 1.04 0.02) = 0.118% HN LYS+ 32 - HN GLY 58 17.09 +/- 3.41 0.004% * 0.0874% (0.83 1.00 0.02 0.02) = 0.000% HN SER 69 - HN GLY 58 19.35 +/- 2.89 0.001% * 0.0261% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.0199, residual support = 0.0199: HB ILE 48 - HN GLY 58 10.04 +/- 2.67 62.150% * 38.0985% (0.83 0.02 0.02) = 59.265% kept HB3 GLU- 50 - HN GLY 58 11.52 +/- 2.77 36.052% * 44.7090% (0.97 0.02 0.02) = 40.344% kept HB VAL 94 - HN GLY 58 22.26 +/- 3.76 0.946% * 10.1549% (0.22 0.02 0.02) = 0.240% HB2 ARG+ 84 - HN GLY 58 25.86 +/- 5.28 0.851% * 7.0377% (0.15 0.02 0.02) = 0.150% Distance limit 5.40 A violated in 17 structures by 3.60 A, eliminated. Peak unassigned. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 1.32, residual support = 2.42: HE1 TRP 51 - HN GLY 58 6.40 +/- 2.38 92.106% * 97.5827% (0.76 1.32 2.42) = 99.951% kept HN HIS+ 98 - HN GLY 58 17.04 +/- 4.96 7.508% * 0.4833% (0.25 0.02 0.02) = 0.040% HN ALA 70 - HN GLY 58 22.03 +/- 3.18 0.386% * 1.9340% (0.99 0.02 0.02) = 0.008% Distance limit 5.27 A violated in 10 structures by 1.61 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 3.52, residual support = 16.7: O HA1 GLY 58 - HN GLY 58 2.44 +/- 0.24 99.441% * 99.8133% (0.69 10.0 3.52 16.66) = 99.999% kept HB2 HIS+ 98 - HN GLY 58 16.46 +/- 5.57 0.440% * 0.1425% (0.99 1.0 0.02 0.02) = 0.001% HE3 LYS+ 60 - HN GLY 58 9.54 +/- 1.98 0.113% * 0.0250% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HN GLY 58 18.28 +/- 4.55 0.005% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASN 57 - HN GLY 58 Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.15, residual support = 13.3: * O HA1 GLY 71 - HN GLY 71 2.52 +/- 0.22 96.001% * 83.2505% (0.41 10.0 3.15 13.43) = 99.229% kept HB2 SER 69 - HN GLY 71 5.38 +/- 1.13 3.890% * 15.9721% (0.60 1.0 2.60 1.41) = 0.771% kept HD3 PRO 31 - HN GLY 71 12.18 +/- 3.88 0.060% * 0.0760% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 71 13.97 +/- 2.98 0.027% * 0.0775% (0.38 1.0 0.02 0.02) = 0.000% HA THR 39 - HN GLY 71 13.53 +/- 3.05 0.013% * 0.0833% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 71 15.13 +/- 2.45 0.005% * 0.1757% (0.86 1.0 0.02 0.02) = 0.000% HB THR 79 - HN GLY 71 17.34 +/- 3.56 0.003% * 0.1310% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 71 19.93 +/- 3.29 0.001% * 0.1916% (0.94 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 71 17.96 +/- 2.18 0.001% * 0.0425% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 3.03, residual support = 17.8: * O HA ALA 70 - HN GLY 71 3.10 +/- 0.47 99.872% * 99.4248% (0.86 10.0 3.03 17.85) = 100.000% kept HA ASN 89 - HN GLY 71 13.97 +/- 2.98 0.079% * 0.1140% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 71 14.19 +/- 2.33 0.026% * 0.0752% (0.65 1.0 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 16.98 +/- 3.13 0.011% * 0.0994% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN GLY 71 19.09 +/- 3.14 0.005% * 0.1144% (0.99 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 71 21.88 +/- 3.42 0.002% * 0.0741% (0.64 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 20.72 +/- 3.89 0.002% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 20.47 +/- 2.55 0.002% * 0.0201% (0.17 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 25.66 +/- 3.44 0.001% * 0.0603% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 1.81, residual support = 3.07: * QG2 VAL 94 - HN GLY 71 5.39 +/- 2.26 70.826% * 94.8205% (0.25 1.82 3.08) = 99.587% kept QD1 ILE 19 - HN GLY 71 7.98 +/- 2.65 19.184% * 0.8265% (0.20 0.02 0.02) = 0.235% HG12 ILE 19 - HN GLY 71 9.64 +/- 3.37 9.780% * 1.1612% (0.28 0.02 0.02) = 0.168% QG1 VAL 62 - HN GLY 71 17.59 +/- 3.14 0.209% * 3.1918% (0.76 0.02 0.02) = 0.010% Distance limit 4.45 A violated in 10 structures by 1.29 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 4.07, residual support = 17.8: * QB ALA 70 - HN GLY 71 2.72 +/- 0.83 99.531% * 99.0471% (0.64 4.07 17.85) = 99.998% kept HB3 LEU 67 - HN GLY 71 10.85 +/- 1.45 0.149% * 0.7504% (0.99 0.02 0.02) = 0.001% HG LEU 74 - HN GLY 71 10.81 +/- 2.00 0.320% * 0.2025% (0.27 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.23, residual support = 15.1: * HN LYS+ 72 - HN GLY 71 3.15 +/- 1.02 99.865% * 99.8781% (0.96 4.23 15.06) = 100.000% kept HN LEU 43 - HN GLY 71 12.02 +/- 2.46 0.135% * 0.1219% (0.25 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 3.65, residual support = 17.8: * HN ALA 70 - HN GLY 71 3.50 +/- 0.65 99.999% * 99.4549% (0.94 3.65 17.85) = 100.000% kept HE1 TRP 51 - HN GLY 71 23.59 +/- 2.90 0.001% * 0.5451% (0.94 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 1.42, residual support = 1.4: HA SER 69 - HN GLY 71 4.94 +/- 0.92 81.122% * 93.8985% (0.45 1.42 1.41) = 99.614% kept HA ALA 33 - HN GLY 71 11.57 +/- 4.69 14.396% * 1.7882% (0.60 0.02 0.02) = 0.337% HA ILE 19 - HN GLY 71 10.73 +/- 2.44 1.930% * 0.7351% (0.25 0.02 0.02) = 0.019% HA HIS+ 98 - HN GLY 71 12.87 +/- 2.56 0.994% * 1.3218% (0.45 0.02 0.02) = 0.017% HA ASN 89 - HN GLY 71 13.97 +/- 2.98 1.350% * 0.4684% (0.16 0.02 0.02) = 0.008% HA GLN 102 - HN GLY 71 16.11 +/- 2.89 0.208% * 1.7882% (0.60 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 0.02, residual support = 0.02: HA LYS+ 113 - HN THR 24 17.26 +/- 7.63 34.222% * 29.3422% (0.95 0.02 0.02) = 55.633% kept HA ASP- 115 - HN THR 24 20.63 +/- 7.20 11.635% * 28.0667% (0.90 0.02 0.02) = 18.092% kept HA ASN 89 - HN THR 24 17.75 +/- 3.44 25.105% * 7.7646% (0.25 0.02 0.02) = 10.800% kept HA PRO 116 - HN THR 24 20.84 +/- 6.21 5.624% * 30.1352% (0.97 0.02 0.02) = 9.389% kept HA GLU- 107 - HN THR 24 21.25 +/- 7.66 23.415% * 4.6912% (0.15 0.02 0.02) = 6.086% kept Distance limit 4.42 A violated in 18 structures by 8.08 A, eliminated. Peak unassigned. Peak 1092 (1.54, 9.36, 115.05 ppm): 10 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 7.29: QG2 THR 24 - HN THR 24 3.12 +/- 0.73 58.323% * 51.7788% (0.82 3.26 8.72) = 62.881% kept * HB3 LEU 23 - HN THR 24 3.44 +/- 0.89 37.899% * 47.0238% (0.98 2.47 4.86) = 37.109% kept HD3 LYS+ 60 - HN THR 24 12.78 +/- 5.45 3.025% * 0.0848% (0.22 0.02 0.02) = 0.005% HG13 ILE 29 - HN THR 24 9.36 +/- 1.81 0.707% * 0.2766% (0.71 0.02 0.02) = 0.004% QG2 VAL 80 - HN THR 24 19.70 +/- 4.16 0.018% * 0.3181% (0.82 0.02 0.02) = 0.000% HG LEU 74 - HN THR 24 16.12 +/- 2.45 0.011% * 0.0556% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 14.87 +/- 1.25 0.008% * 0.0588% (0.15 0.02 0.02) = 0.000% HG LEU 43 - HN THR 24 16.45 +/- 2.29 0.004% * 0.1059% (0.27 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 19.91 +/- 4.15 0.002% * 0.2310% (0.59 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 18.91 +/- 2.55 0.003% * 0.0667% (0.17 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.792, support = 0.02, residual support = 0.02: HB ILE 48 - HN THR 24 11.30 +/- 2.23 59.549% * 65.4753% (0.90 0.02 0.02) = 73.628% kept HB3 GLU- 50 - HN THR 24 12.11 +/- 2.58 40.451% * 34.5247% (0.48 0.02 0.02) = 26.372% kept Distance limit 4.67 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.665, support = 0.02, residual support = 0.02: HA LYS+ 44 - HN THR 24 13.07 +/- 2.41 26.209% * 16.3385% (0.72 0.02 0.02) = 34.192% kept HA LYS+ 63 - HN THR 24 15.28 +/- 4.16 18.707% * 17.7096% (0.78 0.02 0.02) = 26.453% kept HA ASN 89 - HN THR 24 17.75 +/- 3.44 5.763% * 22.0686% (0.98 0.02 0.02) = 10.156% kept HA VAL 105 - HN THR 24 18.47 +/- 6.17 12.212% * 9.9156% (0.44 0.02 0.02) = 9.669% kept HB2 SER 49 - HN THR 24 14.07 +/- 2.35 15.517% * 7.5442% (0.33 0.02 0.02) = 9.347% kept HA THR 46 - HN THR 24 13.70 +/- 2.52 17.827% * 4.9239% (0.22 0.02 0.02) = 7.009% kept HA ALA 70 - HN THR 24 21.17 +/- 2.84 1.831% * 17.7096% (0.78 0.02 0.02) = 2.589% kept HB3 SER 77 - HN THR 24 22.21 +/- 4.03 1.933% * 3.7901% (0.17 0.02 0.02) = 0.585% kept Distance limit 5.06 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 13 chemical-shift based assignments, quality = 0.927, support = 3.92, residual support = 4.86: * HB2 LEU 23 - HN THR 24 3.46 +/- 0.78 95.261% * 95.9513% (0.93 3.92 4.86) = 99.980% kept HB ILE 29 - HN THR 24 9.08 +/- 1.76 2.271% * 0.3756% (0.71 0.02 0.02) = 0.009% HB3 GLU- 56 - HN THR 24 11.75 +/- 3.62 1.228% * 0.4992% (0.95 0.02 0.02) = 0.007% HG2 PRO 112 - HN THR 24 18.52 +/- 7.08 0.670% * 0.1942% (0.37 0.02 0.02) = 0.001% HB3 GLN 102 - HN THR 24 15.23 +/- 4.60 0.236% * 0.4639% (0.88 0.02 0.02) = 0.001% HB3 GLU- 54 - HN THR 24 12.52 +/- 2.12 0.166% * 0.4487% (0.85 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN THR 24 15.42 +/- 3.76 0.053% * 0.5127% (0.97 0.02 0.02) = 0.000% HB2 PRO 116 - HN THR 24 20.86 +/- 5.81 0.068% * 0.2319% (0.44 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 24 22.45 +/- 7.36 0.015% * 0.3756% (0.71 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 24 17.09 +/- 2.62 0.016% * 0.1438% (0.27 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 24 24.21 +/- 4.12 0.005% * 0.4487% (0.85 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 24 23.40 +/- 6.59 0.007% * 0.2518% (0.48 0.02 0.02) = 0.000% HB2 GLU- 75 - HN THR 24 21.25 +/- 2.91 0.004% * 0.1024% (0.19 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 2.2, residual support = 8.72: * O HB THR 24 - HN THR 24 2.46 +/- 0.39 70.767% * 50.4056% (0.82 10.0 1.78 8.72) = 71.262% kept O HA THR 24 - HN THR 24 2.86 +/- 0.04 29.186% * 49.2882% (0.71 10.0 3.25 8.72) = 28.738% kept HA LYS+ 111 - HN THR 24 18.86 +/- 7.36 0.008% * 0.0589% (0.85 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 13.10 +/- 3.51 0.036% * 0.0119% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 24 15.54 +/- 2.39 0.002% * 0.0642% (0.93 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN THR 24 17.75 +/- 3.44 0.001% * 0.0478% (0.69 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN THR 24 23.21 +/- 7.34 0.000% * 0.0655% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN THR 24 19.26 +/- 1.93 0.000% * 0.0578% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 32 chemical-shift based assignments, quality = 0.988, support = 2.21, residual support = 6.02: * O HA PRO 52 - HN ARG+ 53 2.74 +/- 0.47 96.873% * 97.9468% (0.99 10.0 2.21 6.02) = 99.999% kept HA PRO 104 - HN CYS 123 11.99 +/- 4.45 1.498% * 0.0152% (0.15 1.0 0.02 0.26) = 0.000% HA GLU- 56 - HN ARG+ 53 8.33 +/- 1.23 0.430% * 0.0515% (0.52 1.0 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 10.35 +/- 3.74 0.224% * 0.0678% (0.68 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 10.89 +/- 3.03 0.522% * 0.0172% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 53 10.09 +/- 2.36 0.086% * 0.0979% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN CYS 123 17.23 +/- 4.23 0.086% * 0.0984% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 123 13.84 +/- 3.27 0.073% * 0.0874% (0.88 1.0 0.02 0.02) = 0.000% HA SER 85 - HN CYS 123 15.01 +/- 3.82 0.048% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN CYS 123 15.48 +/- 4.43 0.053% * 0.0406% (0.41 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 15.45 +/- 3.55 0.026% * 0.0519% (0.52 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN CYS 123 17.95 +/- 4.07 0.009% * 0.0967% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN CYS 123 15.20 +/- 4.69 0.043% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 53 15.66 +/- 2.98 0.005% * 0.0971% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN CYS 123 20.98 +/- 5.40 0.006% * 0.0754% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 123 20.48 +/- 3.89 0.004% * 0.0637% (0.64 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 53 26.55 +/- 7.77 0.004% * 0.0403% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 28.74 +/- 8.19 0.002% * 0.0519% (0.52 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 26.63 +/- 7.54 0.001% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 26.75 +/- 4.83 0.001% * 0.0960% (0.97 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN CYS 123 29.11 +/- 6.30 0.001% * 0.0978% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 24.78 +/- 4.64 0.001% * 0.0749% (0.76 1.0 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 26.04 +/- 4.13 0.000% * 0.0979% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ARG+ 53 24.20 +/- 3.98 0.001% * 0.0867% (0.87 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 30.02 +/- 8.19 0.000% * 0.0986% (1.00 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 26.91 +/- 6.41 0.000% * 0.0673% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 53 24.31 +/- 2.94 0.000% * 0.0632% (0.64 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 27.80 +/- 7.97 0.001% * 0.0194% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 53 27.52 +/- 3.39 0.000% * 0.0977% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 26.40 +/- 3.66 0.000% * 0.0515% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 27.08 +/- 7.49 0.001% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ARG+ 53 24.76 +/- 5.49 0.001% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 22 chemical-shift based assignments, quality = 0.992, support = 1.02, residual support = 2.68: O HB3 CYS 123 - HN CYS 123 3.05 +/- 0.48 89.654% * 82.8384% (1.00 10.0 1.00 2.25) = 98.351% kept * HB3 GLU- 54 - HN ARG+ 53 4.81 +/- 0.36 8.167% * 15.2188% (0.79 1.0 2.31 28.12) = 1.646% kept HB3 MET 118 - HN CYS 123 10.36 +/- 2.64 0.921% * 0.1529% (0.92 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN ARG+ 53 8.78 +/- 1.51 0.383% * 0.0561% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ARG+ 53 11.75 +/- 4.39 0.227% * 0.0931% (0.56 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ARG+ 53 11.21 +/- 2.44 0.365% * 0.0508% (0.30 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN CYS 123 8.84 +/- 1.23 0.213% * 0.0806% (0.48 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 123 14.36 +/- 3.82 0.030% * 0.1266% (0.76 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 123 16.45 +/- 3.43 0.012% * 0.1529% (0.92 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN CYS 123 18.11 +/- 4.31 0.011% * 0.0743% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN ARG+ 53 21.80 +/- 5.50 0.003% * 0.1257% (0.76 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN ARG+ 53 29.79 +/- 7.39 0.003% * 0.1518% (0.91 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN CYS 123 30.04 +/- 9.30 0.001% * 0.1327% (0.80 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 23.46 +/- 3.46 0.001% * 0.1518% (0.91 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 22.75 +/- 6.42 0.003% * 0.0511% (0.31 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 29.36 +/- 8.01 0.001% * 0.1645% (0.99 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 123 28.12 +/- 8.02 0.001% * 0.0565% (0.34 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 27.83 +/- 5.27 0.001% * 0.0737% (0.44 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 30.83 +/- 8.57 0.000% * 0.0801% (0.48 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 31.21 +/- 6.45 0.000% * 0.0938% (0.56 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 26.24 +/- 3.70 0.001% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 123 27.98 +/- 7.15 0.001% * 0.0369% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.954, support = 3.63, residual support = 12.9: * O HA ARG+ 53 - HN ARG+ 53 2.76 +/- 0.07 99.344% * 98.7307% (0.95 10.0 3.63 12.93) = 100.000% kept HB THR 106 - HN CYS 123 10.27 +/- 3.23 0.209% * 0.0924% (0.89 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 12.45 +/- 4.37 0.197% * 0.0462% (0.45 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN ARG+ 53 10.24 +/- 2.28 0.088% * 0.0887% (0.86 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 123 13.84 +/- 3.27 0.037% * 0.1018% (0.98 1.0 0.02 0.02) = 0.000% HA THR 46 - HN ARG+ 53 10.95 +/- 1.65 0.051% * 0.0703% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN CYS 123 11.69 +/- 2.98 0.054% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN ARG+ 53 13.18 +/- 2.34 0.015% * 0.0570% (0.55 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN CYS 123 26.85 +/- 7.35 0.001% * 0.0894% (0.86 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ARG+ 53 24.20 +/- 3.98 0.000% * 0.1011% (0.98 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 25.24 +/- 4.76 0.001% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% HB THR 106 - HN ARG+ 53 27.18 +/- 6.88 0.000% * 0.0917% (0.89 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 29.29 +/- 8.04 0.000% * 0.0994% (0.96 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 26.12 +/- 4.89 0.001% * 0.0459% (0.44 1.0 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 28.02 +/- 6.30 0.000% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 123 26.47 +/- 4.97 0.000% * 0.0574% (0.55 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ARG+ 53 25.42 +/- 5.85 0.000% * 0.0421% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 26.60 +/- 2.72 0.000% * 0.0703% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 24.73 +/- 2.86 0.000% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 25.84 +/- 3.79 0.000% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 16 chemical-shift based assignments, quality = 0.76, support = 1.27, residual support = 2.25: O HA CYS 123 - HN CYS 123 2.83 +/- 0.07 98.379% * 97.9477% (0.76 10.0 1.27 2.25) = 99.997% kept HA LYS+ 55 - HN ARG+ 53 6.35 +/- 0.95 1.524% * 0.1989% (0.98 1.0 0.02 2.04) = 0.003% HB THR 46 - HN ARG+ 53 12.56 +/- 1.95 0.026% * 0.1989% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN CYS 123 13.84 +/- 3.27 0.038% * 0.1204% (0.59 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN CYS 123 22.49 +/- 5.54 0.024% * 0.1144% (0.56 1.0 0.02 0.02) = 0.000% HA SER 77 - HN CYS 123 24.59 +/- 5.80 0.002% * 0.1753% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 123 20.48 +/- 3.89 0.003% * 0.0798% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN CYS 123 29.11 +/- 8.40 0.001% * 0.2003% (0.99 1.0 0.02 0.02) = 0.000% HB THR 46 - HN CYS 123 27.15 +/- 6.30 0.000% * 0.2003% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ARG+ 53 24.20 +/- 3.98 0.000% * 0.1195% (0.59 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 27.42 +/- 5.09 0.000% * 0.1741% (0.86 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ARG+ 53 28.98 +/- 7.17 0.000% * 0.1533% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 26.39 +/- 4.94 0.000% * 0.1136% (0.56 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN CYS 123 25.90 +/- 5.05 0.000% * 0.0624% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 53 24.31 +/- 2.94 0.000% * 0.0792% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ARG+ 53 29.15 +/- 5.81 0.000% * 0.0619% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.812, support = 3.4, residual support = 9.17: * HD3 PRO 31 - HN LYS+ 32 5.50 +/- 0.25 47.652% * 68.2748% (0.94 3.37 11.06) = 75.810% kept HA1 GLY 30 - HN LYS+ 32 5.84 +/- 0.36 33.615% * 30.7465% (0.41 3.50 3.28) = 24.083% kept HA1 GLY 71 - HN LYS+ 32 11.77 +/- 4.45 9.578% * 0.3949% (0.92 0.02 0.02) = 0.088% HB3 SER 69 - HN LYS+ 32 10.45 +/- 3.05 7.957% * 0.0749% (0.17 0.02 0.02) = 0.014% HA ASN 89 - HN LYS+ 32 11.94 +/- 1.44 0.646% * 0.1773% (0.41 0.02 0.02) = 0.003% HA ILE 48 - HN LYS+ 32 13.01 +/- 1.53 0.397% * 0.1234% (0.29 0.02 0.02) = 0.001% HA VAL 80 - HN LYS+ 32 16.91 +/- 3.28 0.154% * 0.2082% (0.48 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.3, residual support = 13.2: * O QB ALA 70 - HN ALA 70 2.57 +/- 0.30 98.732% * 99.8155% (1.00 10.0 2.30 13.19) = 100.000% kept HB2 LYS+ 72 - HN ALA 70 7.38 +/- 1.52 0.727% * 0.0341% (0.34 1.0 0.02 2.00) = 0.000% HG3 LYS+ 72 - HN ALA 70 7.63 +/- 1.68 0.442% * 0.0249% (0.25 1.0 0.02 2.00) = 0.000% HB3 LEU 67 - HN ALA 70 8.88 +/- 0.64 0.079% * 0.0566% (0.57 1.0 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 70 11.63 +/- 1.74 0.019% * 0.0239% (0.24 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN ALA 70 26.61 +/- 4.10 0.000% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.53, residual support = 115.6: * O HA LEU 74 - HN LEU 74 2.56 +/- 0.26 98.801% * 99.2939% (1.00 10.0 5.53 115.60) = 99.999% kept HB THR 96 - HN LEU 74 9.56 +/- 3.01 0.416% * 0.0984% (0.99 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN LEU 74 8.35 +/- 1.57 0.180% * 0.0951% (0.96 1.0 0.02 4.82) = 0.000% HB3 SER 77 - HN LEU 74 8.63 +/- 1.84 0.223% * 0.0670% (0.67 1.0 0.02 0.02) = 0.000% HA THR 96 - HN LEU 74 8.68 +/- 2.35 0.208% * 0.0562% (0.57 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 74 9.11 +/- 1.67 0.104% * 0.0483% (0.49 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 74 18.53 +/- 4.19 0.042% * 0.0973% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 74 14.73 +/- 3.33 0.017% * 0.0894% (0.90 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 74 19.88 +/- 3.77 0.004% * 0.0917% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN LEU 74 15.14 +/- 2.92 0.005% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 74 17.54 +/- 2.06 0.002% * 0.0220% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.91, residual support = 115.6: * O HB2 LEU 74 - HN LEU 74 3.12 +/- 0.58 59.791% * 73.0524% (1.00 10.0 5.53 115.60) = 80.540% kept HG LEU 74 - HN LEU 74 3.58 +/- 0.94 39.518% * 26.7058% (0.98 1.0 7.49 115.60) = 19.460% kept HB ILE 68 - HN LEU 74 10.32 +/- 2.67 0.634% * 0.0443% (0.61 1.0 0.02 0.76) = 0.001% HB3 LYS+ 66 - HN LEU 74 14.91 +/- 3.69 0.027% * 0.0729% (1.00 1.0 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 74 13.38 +/- 2.62 0.023% * 0.0716% (0.98 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN LEU 74 18.70 +/- 4.36 0.007% * 0.0530% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.549, support = 5.48, residual support = 115.6: * O HB3 LEU 74 - HN LEU 74 3.21 +/- 0.48 57.991% * 57.4857% (0.41 10.0 4.42 115.60) = 65.305% kept HG LEU 74 - HN LEU 74 3.58 +/- 0.94 41.810% * 42.3604% (0.81 1.0 7.49 115.60) = 34.695% kept HG2 LYS+ 32 - HN LEU 74 11.16 +/- 3.15 0.198% * 0.1323% (0.95 1.0 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN LEU 74 23.51 +/- 2.52 0.001% * 0.0216% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.77, residual support = 115.6: * QD1 LEU 74 - HN LEU 74 3.12 +/- 0.93 100.000% *100.0000% (1.00 5.77 115.60) = 100.000% kept Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 2.21, residual support = 15.3: O HB2 ASP- 115 - HN ASP- 115 3.30 +/- 0.47 99.851% * 99.6573% (0.59 10.0 2.21 15.32) = 100.000% kept HB3 LYS+ 81 - HN ASP- 115 14.55 +/- 4.84 0.135% * 0.0288% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 24.23 +/- 7.13 0.011% * 0.1511% (0.90 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HN ASP- 115 25.78 +/- 4.82 0.003% * 0.1629% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 1.6, residual support = 62.9: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 99.535% * 98.8451% (0.45 10.0 1.60 62.95) = 99.999% kept HN VAL 47 - HE1 TRP 51 10.96 +/- 2.18 0.362% * 0.2607% (0.95 1.0 0.02 4.84) = 0.001% HN ILE 48 - HE1 TRP 51 9.86 +/- 1.51 0.093% * 0.1341% (0.49 1.0 0.02 3.28) = 0.000% QD PHE 34 - HE1 TRP 51 18.03 +/- 2.75 0.003% * 0.2471% (0.90 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE1 TRP 51 16.97 +/- 2.70 0.004% * 0.1235% (0.45 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE1 TRP 51 18.71 +/- 3.05 0.002% * 0.1235% (0.45 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE1 TRP 51 25.12 +/- 4.71 0.001% * 0.2659% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.78, residual support = 62.9: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 1.78 62.95) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.887, support = 1.07, residual support = 2.09: HA2 GLY 58 - HE1 TRP 51 7.45 +/- 2.80 26.887% * 54.0903% (0.97 1.45 2.42) = 47.150% kept HA1 GLY 58 - HE1 TRP 51 6.83 +/- 2.79 47.404% * 25.4849% (0.88 0.75 2.42) = 39.166% kept HB3 ASN 57 - HE1 TRP 51 8.46 +/- 1.88 23.535% * 17.8847% (0.65 0.71 0.02) = 13.646% kept HE3 LYS+ 32 - HE1 TRP 51 17.88 +/- 4.38 0.516% * 0.6945% (0.90 0.02 0.02) = 0.012% HE3 LYS+ 111 - HE1 TRP 51 25.92 +/- 8.61 0.616% * 0.5623% (0.73 0.02 0.02) = 0.011% HB2 ASN 119 - HE1 TRP 51 29.54 +/- 8.55 0.450% * 0.5009% (0.65 0.02 0.02) = 0.007% HB3 ASN 89 - HE1 TRP 51 22.25 +/- 4.71 0.277% * 0.6468% (0.84 0.02 0.02) = 0.006% HB3 ASN 119 - HE1 TRP 51 30.04 +/- 8.62 0.314% * 0.1356% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 8 structures by 0.94 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.623, support = 1.13, residual support = 5.75: HG3 GLU- 54 - HE1 TRP 51 6.58 +/- 2.42 37.207% * 14.5284% (0.41 1.31 1.18) = 36.471% kept HB3 PRO 52 - HE1 TRP 51 7.05 +/- 1.53 13.744% * 23.5553% (0.98 0.89 13.26) = 21.843% kept HB2 GLU- 50 - HE1 TRP 51 9.25 +/- 1.71 6.464% * 37.4582% (0.92 1.50 12.38) = 16.336% kept HA1 GLY 58 - HE1 TRP 51 6.83 +/- 2.79 31.461% * 7.4684% (0.37 0.75 2.42) = 15.853% kept HG2 GLU- 56 - HE1 TRP 51 7.32 +/- 1.82 10.209% * 13.7657% (0.53 0.97 0.17) = 9.481% kept HB2 LYS+ 113 - HE1 TRP 51 22.15 +/- 8.43 0.580% * 0.1500% (0.28 0.02 0.02) = 0.006% HG3 MET 118 - HE1 TRP 51 27.13 +/- 7.77 0.135% * 0.5395% (1.00 0.02 0.02) = 0.005% HG3 GLU- 107 - HE1 TRP 51 26.06 +/- 8.83 0.048% * 0.5103% (0.95 0.02 0.02) = 0.002% HG3 MET 126 - HE1 TRP 51 24.53 +/- 7.02 0.058% * 0.4123% (0.76 0.02 0.02) = 0.002% HG3 GLU- 109 - HE1 TRP 51 26.66 +/- 8.86 0.031% * 0.4506% (0.84 0.02 0.02) = 0.001% HG3 GLU- 18 - HE1 TRP 51 21.55 +/- 3.56 0.021% * 0.5207% (0.97 0.02 0.02) = 0.001% HG3 GLU- 75 - HE1 TRP 51 24.16 +/- 4.71 0.007% * 0.4506% (0.84 0.02 0.02) = 0.000% HG2 MET 126 - HE1 TRP 51 24.93 +/- 7.11 0.028% * 0.0832% (0.15 0.02 0.02) = 0.000% HB VAL 80 - HE1 TRP 51 26.22 +/- 5.26 0.007% * 0.1068% (0.20 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 13 chemical-shift based assignments, quality = 0.882, support = 0.982, residual support = 0.938: HB3 GLU- 54 - HE1 TRP 51 5.67 +/- 2.37 45.705% * 58.9382% (0.87 1.12 1.18) = 76.106% kept HB3 GLU- 56 - HE1 TRP 51 7.07 +/- 2.27 24.884% * 32.6534% (0.97 0.56 0.17) = 22.957% kept HB2 LEU 23 - HE1 TRP 51 8.27 +/- 2.12 13.597% * 1.1461% (0.95 0.02 33.26) = 0.440% HD3 LYS+ 63 - HE1 TRP 51 12.05 +/- 4.69 11.945% * 1.2009% (0.99 0.02 0.02) = 0.405% HB ILE 29 - HE1 TRP 51 10.99 +/- 2.61 3.404% * 0.8798% (0.73 0.02 5.71) = 0.085% HG2 PRO 112 - HE1 TRP 51 23.44 +/- 8.37 0.344% * 0.4547% (0.38 0.02 0.02) = 0.004% HB3 GLN 102 - HE1 TRP 51 19.58 +/- 5.55 0.044% * 1.0866% (0.90 0.02 0.02) = 0.001% HB3 MET 118 - HE1 TRP 51 27.57 +/- 8.13 0.018% * 0.8798% (0.73 0.02 0.02) = 0.000% HB3 CYS 123 - HE1 TRP 51 27.53 +/- 7.65 0.016% * 0.5897% (0.49 0.02 0.02) = 0.000% HG2 GLU- 18 - HE1 TRP 51 21.33 +/- 3.78 0.025% * 0.3369% (0.28 0.02 0.02) = 0.000% HB3 PRO 35 - HE1 TRP 51 25.35 +/- 3.77 0.004% * 1.0510% (0.87 0.02 0.02) = 0.000% HB2 PRO 116 - HE1 TRP 51 26.11 +/- 6.10 0.005% * 0.5432% (0.45 0.02 0.02) = 0.000% HB2 GLU- 75 - HE1 TRP 51 24.03 +/- 3.87 0.006% * 0.2398% (0.20 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 3 structures by 0.42 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.64, residual support = 4.13: * HB3 ARG+ 53 - HE1 TRP 51 5.01 +/- 2.15 88.922% * 42.2759% (0.41 1.57 2.80) = 86.145% kept HB3 GLU- 50 - HE1 TRP 51 8.86 +/- 1.65 11.054% * 54.6980% (0.41 2.04 12.38) = 13.855% kept HB VAL 94 - HE1 TRP 51 22.59 +/- 3.27 0.009% * 1.2816% (0.98 0.02 0.02) = 0.000% HB3 GLU- 18 - HE1 TRP 51 21.82 +/- 3.33 0.011% * 0.5375% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE1 TRP 51 25.68 +/- 5.27 0.004% * 1.2070% (0.92 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.02 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 2.2, residual support = 6.62: HG3 LYS+ 55 - HE1 TRP 51 4.45 +/- 1.41 93.513% * 94.8407% (1.00 2.20 6.62) = 99.940% kept HD3 LYS+ 113 - HE1 TRP 51 22.27 +/- 8.75 4.846% * 0.8613% (1.00 0.02 0.02) = 0.047% HB3 LYS+ 60 - HE1 TRP 51 11.49 +/- 3.05 1.068% * 0.7968% (0.92 0.02 0.02) = 0.010% HD3 LYS+ 44 - HE1 TRP 51 13.99 +/- 3.58 0.340% * 0.7210% (0.84 0.02 0.02) = 0.003% QB ALA 42 - HE1 TRP 51 14.44 +/- 2.18 0.134% * 0.2944% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE1 TRP 51 26.61 +/- 9.25 0.025% * 0.7210% (0.84 0.02 0.02) = 0.000% QG2 THR 38 - HE1 TRP 51 18.24 +/- 2.59 0.033% * 0.3549% (0.41 0.02 0.02) = 0.000% HG LEU 74 - HE1 TRP 51 19.54 +/- 3.31 0.019% * 0.3063% (0.35 0.02 0.02) = 0.000% QB ALA 37 - HE1 TRP 51 20.99 +/- 2.53 0.015% * 0.3549% (0.41 0.02 0.02) = 0.000% HG LEU 90 - HE1 TRP 51 24.75 +/- 4.50 0.006% * 0.7487% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.21 A, kept. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 5.65, residual support = 79.6: * O HA ILE 29 - HN ILE 29 2.89 +/- 0.03 99.883% * 99.5692% (1.00 10.0 5.65 79.56) = 100.000% kept HA PRO 104 - HN ILE 29 15.49 +/- 3.43 0.040% * 0.0864% (0.86 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ILE 29 13.66 +/- 2.46 0.022% * 0.0843% (0.84 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ILE 29 13.63 +/- 2.71 0.017% * 0.0848% (0.85 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN ILE 29 17.19 +/- 4.42 0.009% * 0.0893% (0.89 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 15.45 +/- 2.85 0.013% * 0.0409% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ILE 29 14.00 +/- 2.78 0.014% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 18.86 +/- 3.67 0.003% * 0.0277% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.61, residual support = 32.6: * O HA ASP- 28 - HN ILE 29 2.33 +/- 0.11 100.000% *100.0000% (0.28 10.0 4.61 32.58) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 5.32, residual support = 79.6: * QD1 ILE 29 - HN ILE 29 3.34 +/- 0.88 96.315% * 97.9094% (1.00 5.32 79.56) = 99.994% kept HG LEU 74 - HN ILE 29 11.45 +/- 2.96 1.790% * 0.1398% (0.38 0.02 0.02) = 0.003% QD2 LEU 17 - HN ILE 29 12.09 +/- 2.60 0.421% * 0.2086% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 113 - HN ILE 29 14.99 +/- 5.33 0.161% * 0.3195% (0.87 0.02 0.02) = 0.001% QG1 VAL 94 - HN ILE 29 11.95 +/- 2.96 0.168% * 0.2950% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN ILE 29 14.70 +/- 5.47 0.189% * 0.2530% (0.69 0.02 0.02) = 0.001% QD2 LEU 67 - HN ILE 29 9.65 +/- 3.25 0.519% * 0.0820% (0.22 0.02 0.02) = 0.000% HB ILE 101 - HN ILE 29 12.26 +/- 2.48 0.237% * 0.1514% (0.41 0.02 0.02) = 0.000% QD2 LEU 90 - HN ILE 29 13.90 +/- 2.72 0.192% * 0.1652% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 29 22.30 +/- 3.71 0.004% * 0.2675% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 29 22.24 +/- 3.41 0.004% * 0.2086% (0.57 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 5.9, residual support = 79.2: * O HB ILE 29 - HN ILE 29 3.34 +/- 0.45 87.104% * 92.9704% (1.00 10.0 5.92 79.56) = 99.470% kept HB2 LEU 23 - HN ILE 29 7.60 +/- 2.17 6.720% * 6.3884% (0.90 1.0 1.53 7.55) = 0.527% kept HG3 PRO 31 - HN ILE 29 8.11 +/- 1.78 5.208% * 0.0349% (0.37 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN ILE 29 12.14 +/- 3.04 0.605% * 0.0417% (0.45 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ILE 29 14.60 +/- 4.19 0.128% * 0.0806% (0.87 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 29 13.81 +/- 2.81 0.109% * 0.0382% (0.41 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 16.94 +/- 4.10 0.023% * 0.0777% (0.83 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 18.32 +/- 3.86 0.020% * 0.0834% (0.90 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 16.00 +/- 3.48 0.020% * 0.0601% (0.65 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 16.44 +/- 3.33 0.013% * 0.0564% (0.61 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 29 15.97 +/- 3.46 0.019% * 0.0382% (0.41 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 29 18.82 +/- 2.06 0.004% * 0.0897% (0.96 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 17.86 +/- 4.17 0.020% * 0.0143% (0.15 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 29 21.19 +/- 4.88 0.007% * 0.0258% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.39 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.44) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 1 diagonal assignment: * HN ASN 89 - HN ASN 89 (0.91) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 6 chemical-shift based assignments, quality = 0.357, support = 5.18, residual support = 36.4: * O HA ASN 89 - HN ASN 89 2.47 +/- 0.28 99.882% * 99.0867% (0.36 10.0 5.18 36.37) = 100.000% kept HA ASN 119 - HN ASN 89 12.88 +/- 3.40 0.047% * 0.2720% (0.98 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 89 10.37 +/- 1.51 0.035% * 0.2183% (0.79 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASN 89 12.17 +/- 3.76 0.034% * 0.0758% (0.27 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ASN 89 21.03 +/- 4.27 0.001% * 0.0841% (0.30 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 22.76 +/- 3.55 0.000% * 0.2631% (0.95 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.31, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 17 chemical-shift based assignments, quality = 0.971, support = 3.34, residual support = 10.5: * O HA GLU- 56 - HN ASN 57 3.35 +/- 0.26 81.787% * 99.0629% (0.97 10.0 3.34 10.47) = 99.990% kept HD3 PRO 59 - HN ASN 57 5.88 +/- 1.05 6.775% * 0.0606% (0.59 1.0 0.02 0.02) = 0.005% HA GLU- 54 - HN ASN 57 6.44 +/- 1.84 8.412% * 0.0249% (0.24 1.0 0.02 0.02) = 0.003% HA PRO 59 - HN ASN 57 7.10 +/- 0.73 1.163% * 0.0687% (0.67 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN ASN 57 8.27 +/- 1.75 0.993% * 0.0606% (0.59 1.0 0.02 0.02) = 0.001% HA SER 49 - HN ASN 57 11.20 +/- 3.00 0.790% * 0.0198% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ASN 57 14.76 +/- 3.05 0.047% * 0.0687% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 26.72 +/- 9.22 0.015% * 0.0726% (0.71 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN ASN 57 25.41 +/- 8.83 0.009% * 0.0945% (0.93 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN ASN 57 23.51 +/- 4.25 0.001% * 0.0900% (0.88 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 24.41 +/- 4.57 0.001% * 0.0965% (0.95 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 25.92 +/- 5.28 0.001% * 0.0726% (0.71 1.0 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 25.21 +/- 4.55 0.001% * 0.0606% (0.59 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 57 23.92 +/- 3.22 0.001% * 0.0555% (0.54 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ASN 57 25.85 +/- 7.34 0.002% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 26.68 +/- 4.04 0.001% * 0.0566% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 22.78 +/- 3.50 0.002% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 0.775, residual support = 0.362: HG3 MET 97 - HN PHE 21 9.12 +/- 3.98 54.349% * 36.1908% (0.92 0.55 0.33) = 50.021% kept HE3 LYS+ 60 - HN PHE 21 12.41 +/- 4.82 31.032% * 62.9080% (0.87 1.01 0.40) = 49.644% kept HA1 GLY 58 - HN PHE 21 12.05 +/- 2.69 14.620% * 0.9012% (0.63 0.02 0.02) = 0.335% Distance limit 4.99 A violated in 13 structures by 2.34 A, kept. Peak 1144 (1.91, 8.94, 123.00 ppm): 12 chemical-shift based assignments, quality = 0.611, support = 4.63, residual support = 43.7: * HB ILE 29 - HN PHE 21 5.23 +/- 1.64 63.475% * 86.6299% (0.61 4.74 44.88) = 97.365% kept HB2 LEU 23 - HN PHE 21 7.70 +/- 1.26 15.140% * 9.1491% (0.87 0.35 1.12) = 2.453% kept HB3 GLN 102 - HN PHE 21 9.67 +/- 3.08 14.372% * 0.5814% (0.96 0.02 0.02) = 0.148% HG2 GLU- 18 - HN PHE 21 9.63 +/- 1.80 4.888% * 0.2261% (0.37 0.02 0.02) = 0.020% HB3 GLU- 56 - HN PHE 21 15.19 +/- 4.04 0.659% * 0.5403% (0.90 0.02 0.02) = 0.006% HG2 PRO 112 - HN PHE 21 15.20 +/- 4.13 0.602% * 0.1675% (0.28 0.02 0.02) = 0.002% HB3 PRO 35 - HN PHE 21 18.00 +/- 2.27 0.177% * 0.4604% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN PHE 21 16.70 +/- 2.45 0.132% * 0.6011% (1.00 0.02 0.02) = 0.001% HB3 MET 118 - HN PHE 21 19.22 +/- 4.44 0.152% * 0.5032% (0.83 0.02 0.02) = 0.001% HB3 GLU- 54 - HN PHE 21 17.16 +/- 3.17 0.124% * 0.5699% (0.94 0.02 0.02) = 0.001% HB2 PRO 116 - HN PHE 21 16.39 +/- 3.11 0.248% * 0.2055% (0.34 0.02 0.02) = 0.001% HB3 CYS 123 - HN PHE 21 20.34 +/- 4.27 0.032% * 0.3654% (0.61 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 3 structures by 0.31 A, kept. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.354, support = 5.54, residual support = 34.6: * O HA GLU- 45 - HN GLU- 45 2.77 +/- 0.07 72.158% * 32.8338% (0.25 10.0 4.72 42.15) = 57.644% kept O HA LYS+ 44 - HN GLU- 45 3.32 +/- 0.25 26.129% * 66.6221% (0.50 10.0 6.66 24.39) = 42.354% kept HB3 SER 41 - HN GLU- 45 6.22 +/- 1.31 1.377% * 0.0293% (0.22 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLU- 45 6.92 +/- 0.49 0.328% * 0.0740% (0.56 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN GLU- 45 19.57 +/- 4.00 0.004% * 0.1100% (0.83 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 45 18.59 +/- 2.99 0.002% * 0.1161% (0.87 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HN GLU- 45 20.92 +/- 2.95 0.001% * 0.0799% (0.60 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HN GLU- 45 20.67 +/- 3.74 0.001% * 0.0293% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN GLU- 45 24.22 +/- 3.87 0.000% * 0.0852% (0.64 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN GLU- 45 23.19 +/- 4.35 0.001% * 0.0203% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.09, 7.30, 114.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.941, support = 0.02, residual support = 0.02: * HA LEU 67 - HN ILE 100 13.72 +/- 2.81 100.000% *100.0000% (0.94 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 1154 (4.06, 7.40, 116.14 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 3.46, residual support = 20.7: O HA LYS+ 63 - HN GLU- 64 2.78 +/- 0.46 99.562% * 99.2163% (0.48 10.0 3.46 20.71) = 99.999% kept HA LYS+ 44 - HN GLU- 64 9.81 +/- 2.27 0.255% * 0.1742% (0.85 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN GLU- 64 10.29 +/- 3.26 0.175% * 0.1882% (0.92 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN GLU- 64 22.13 +/- 6.11 0.007% * 0.0774% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 64 22.60 +/- 2.66 0.001% * 0.2038% (1.00 1.0 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 64 23.70 +/- 3.75 0.000% * 0.1400% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.43, 7.40, 116.14 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 3.47, residual support = 8.82: HA VAL 62 - HN GLU- 64 4.63 +/- 0.94 90.126% * 88.5579% (0.64 3.49 8.88) = 99.126% kept HA ILE 48 - HN GLU- 64 8.51 +/- 2.50 8.127% * 8.6029% (0.16 1.35 1.77) = 0.868% kept HA THR 39 - HN GLU- 64 15.41 +/- 2.26 0.279% * 0.7824% (0.99 0.02 0.02) = 0.003% HB3 TRP 51 - HN GLU- 64 11.96 +/- 3.55 1.329% * 0.1210% (0.15 0.02 0.02) = 0.002% HB2 SER 69 - HN GLU- 64 15.95 +/- 1.61 0.090% * 0.7567% (0.96 0.02 0.02) = 0.001% HB THR 79 - HN GLU- 64 26.90 +/- 6.10 0.013% * 0.7417% (0.94 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 64 22.60 +/- 2.66 0.015% * 0.2822% (0.36 0.02 0.02) = 0.000% HA VAL 80 - HN GLU- 64 24.38 +/- 5.14 0.021% * 0.1552% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 68 - HN ILE 68 Peak unassigned. Peak 1158 (4.92, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 2.94, residual support = 30.7: HA GLN 102 - HN ILE 101 5.08 +/- 0.29 86.526% * 76.4166% (0.87 2.95 31.33) = 97.655% kept HA ASN 89 - HN ILE 101 8.81 +/- 2.08 8.154% * 13.3651% (0.14 3.12 6.34) = 1.610% kept HA HIS+ 98 - HN ILE 101 8.41 +/- 0.97 5.122% * 9.7010% (0.96 0.34 0.13) = 0.734% kept HA ALA 33 - HN ILE 101 16.39 +/- 3.17 0.198% * 0.5173% (0.87 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.477, support = 0.02, residual support = 0.0583: HA2 GLY 30 - HN VAL 99 8.92 +/- 2.60 64.205% * 22.6900% (0.45 0.02 0.02) = 65.981% kept HA PRO 31 - HN VAL 99 11.59 +/- 2.34 12.956% * 34.7643% (0.70 0.02 0.21) = 20.400% kept HA VAL 40 - HN VAL 99 15.62 +/- 4.01 10.415% * 13.6708% (0.27 0.02 0.02) = 6.449% kept HA ASN 89 - HN VAL 99 12.31 +/- 2.14 11.372% * 12.3986% (0.25 0.02 0.02) = 6.386% kept HA MET 118 - HN VAL 99 20.95 +/- 3.64 1.051% * 16.4763% (0.33 0.02 0.02) = 0.785% kept Distance limit 4.94 A violated in 18 structures by 3.01 A, eliminated. Peak unassigned. Peak 1160 (8.96, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.651, support = 3.74, residual support = 14.2: HN PHE 21 - HN LYS+ 20 4.22 +/- 0.22 77.823% * 18.6956% (0.53 1.00 4.98 19.72) = 69.523% kept * T HN MET 97 - HN LYS+ 20 8.28 +/- 3.19 9.200% * 61.2919% (0.96 10.00 0.89 1.68) = 26.944% kept HN ARG+ 22 - HN LYS+ 20 6.33 +/- 0.57 8.495% * 4.5606% (0.73 1.00 0.88 0.14) = 1.851% kept HN LEU 17 - HN LYS+ 20 7.98 +/- 1.10 2.618% * 8.4769% (0.83 1.00 1.42 0.02) = 1.061% kept HN THR 96 - HN LYS+ 20 9.87 +/- 2.98 1.864% * 6.9750% (0.65 1.00 1.51 0.02) = 0.621% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA SER 69 - HN HIS+ 98 Peak unassigned. Peak 1162 (3.97, 8.60, 125.48 ppm): 8 chemical-shift based assignments, quality = 0.893, support = 2.3, residual support = 1.52: HA ASN 89 - HN LYS+ 20 8.67 +/- 1.66 30.438% * 73.8997% (0.98 2.62 1.86) = 78.849% kept HB THR 95 - HN LYS+ 20 10.01 +/- 3.23 29.096% * 18.8494% (0.57 1.16 0.28) = 19.226% kept HA ALA 93 - HN LYS+ 20 10.75 +/- 1.77 7.627% * 5.5261% (0.80 0.24 0.02) = 1.477% kept HA LYS+ 44 - HN LYS+ 20 10.62 +/- 1.71 10.221% * 0.5701% (0.99 0.02 0.02) = 0.204% HA1 GLY 92 - HN LYS+ 20 10.20 +/- 2.35 16.179% * 0.3249% (0.57 0.02 0.02) = 0.184% HB3 SER 77 - HN LYS+ 20 15.02 +/- 2.59 1.800% * 0.5697% (0.99 0.02 0.02) = 0.036% HA1 GLY 114 - HN LYS+ 20 14.58 +/- 3.60 3.503% * 0.1596% (0.28 0.02 0.02) = 0.020% HB THR 39 - HN LYS+ 20 14.91 +/- 2.02 1.135% * 0.1005% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 14 structures by 1.55 A, kept. Peak 1163 (4.69, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.342, support = 1.92, residual support = 5.29: HA2 GLY 30 - HN LYS+ 20 3.96 +/- 1.33 93.227% * 39.5719% (0.34 1.86 5.62) = 91.233% kept HA ASN 89 - HN LYS+ 20 8.67 +/- 1.66 6.132% * 57.7161% (0.35 2.62 1.86) = 8.753% kept HA THR 61 - HN LYS+ 20 15.59 +/- 3.54 0.356% * 1.1540% (0.92 0.02 0.02) = 0.010% HA TYR 83 - HN LYS+ 20 12.53 +/- 2.07 0.269% * 0.5139% (0.41 0.02 0.02) = 0.003% HA ASN 119 - HN LYS+ 20 20.39 +/- 3.90 0.015% * 1.0441% (0.83 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: * T HN THR 95 - HN ARG+ 22 13.69 +/- 2.80 10.910% * 60.0101% (0.41 10.00 0.02 0.02) = 53.414% kept HN ILE 101 - HN ARG+ 22 10.19 +/- 2.57 44.698% * 4.0585% (0.28 1.00 0.02 0.02) = 14.800% kept HN VAL 62 - HN ARG+ 22 13.70 +/- 3.61 12.734% * 14.0871% (0.97 1.00 0.02 0.02) = 14.635% kept HN PHE 34 - HN ARG+ 22 14.72 +/- 2.26 8.694% * 14.5646% (1.00 1.00 0.02 0.02) = 10.331% kept HN SER 69 - HN ARG+ 22 13.33 +/- 2.67 12.598% * 3.6398% (0.25 1.00 0.02 0.02) = 3.741% kept HN GLU- 56 - HN ARG+ 22 13.47 +/- 2.04 10.367% * 3.6398% (0.25 1.00 0.02 0.02) = 3.078% kept Distance limit 5.43 A violated in 17 structures by 2.58 A, eliminated. Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 5 chemical-shift based assignments, quality = 0.976, support = 4.28, residual support = 22.8: T HN THR 96 - HN THR 95 4.34 +/- 0.39 77.060% * 95.7754% (0.98 10.00 4.30 23.02) = 99.191% kept HN MET 97 - HN THR 95 5.90 +/- 1.03 20.624% * 2.8858% (0.48 1.00 1.24 1.45) = 0.800% kept T HN LEU 17 - HN THR 95 11.08 +/- 2.59 1.189% * 0.2956% (0.30 10.00 0.02 0.02) = 0.005% * T HN ARG+ 22 - HN THR 95 13.69 +/- 2.80 0.296% * 0.9493% (0.97 10.00 0.02 0.02) = 0.004% HN PHE 21 - HN THR 95 11.18 +/- 2.38 0.831% * 0.0939% (0.96 1.00 0.02 0.02) = 0.001% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 3.12, residual support = 8.39: * HN LYS+ 44 - HN LEU 43 2.72 +/- 0.25 99.998% * 99.5669% (0.54 3.12 8.39) = 100.000% kept HN LEU 90 - HN LEU 43 18.62 +/- 3.31 0.002% * 0.4331% (0.36 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: HN VAL 47 - HN VAL 47 (0.53) kept Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 3.62, residual support = 18.5: * T HN GLU- 56 - HN LYS+ 55 3.60 +/- 0.83 99.559% * 99.6358% (0.94 10.00 3.62 18.48) = 99.999% kept T HN VAL 62 - HN LYS+ 55 11.45 +/- 2.53 0.252% * 0.2345% (0.22 10.00 0.02 0.24) = 0.001% HN ILE 101 - HN LYS+ 55 19.59 +/- 4.95 0.182% * 0.0972% (0.92 1.00 0.02 0.02) = 0.000% HN VAL 40 - HN LYS+ 55 21.60 +/- 2.56 0.007% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 5.72, residual support = 26.2: HA ILE 48 - HN VAL 47 5.06 +/- 0.20 86.901% * 98.1868% (0.41 5.73 26.26) = 99.893% kept HB3 SER 69 - HN VAL 47 12.34 +/- 3.21 5.734% * 0.8152% (0.96 0.02 0.02) = 0.055% HA1 GLY 30 - HN VAL 47 9.59 +/- 2.18 7.174% * 0.6134% (0.73 0.02 0.02) = 0.052% HA ASN 89 - HN VAL 47 18.23 +/- 3.41 0.191% * 0.3846% (0.45 0.02 0.02) = 0.001% Reference assignment not found: HA LYS+ 44 - HN VAL 47 Distance limit 5.09 A violated in 0 structures by 0.07 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 1.41, residual support = 1.41: HA ILE 48 - HN THR 46 6.37 +/- 0.30 84.602% * 97.0746% (0.99 1.42 1.41) = 99.857% kept HD2 PRO 52 - HN THR 46 10.72 +/- 2.25 9.965% * 0.8907% (0.65 0.02 0.02) = 0.108% HA SER 27 - HN THR 46 11.75 +/- 2.17 4.419% * 0.4250% (0.31 0.02 0.02) = 0.023% HA ASN 89 - HN THR 46 18.48 +/- 3.52 0.959% * 0.9925% (0.72 0.02 0.02) = 0.012% HA LYS+ 81 - HN THR 46 24.09 +/- 3.68 0.055% * 0.6173% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HA LEU 43 - HN THR 46 Distance limit 5.43 A violated in 10 structures by 0.93 A, kept. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 0.712, residual support = 0.459: HN ILE 29 - HN SER 27 5.85 +/- 0.45 44.318% * 75.4134% (0.78 0.91 0.64) = 70.941% kept * HN LEU 23 - HN SER 27 5.66 +/- 1.47 55.682% * 24.5866% (0.97 0.24 0.02) = 29.059% kept Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.129, residual support = 0.129: * HA ASP- 28 - HN LEU 23 6.12 +/- 2.00 100.000% *100.0000% (0.45 0.13 0.13) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 1.21 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 1.39, residual support = 9.91: * HA ARG+ 22 - HN ILE 29 5.60 +/- 1.88 100.000% *100.0000% (0.34 1.39 9.91) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 0.92 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 2.1, residual support = 6.7: HA ASN 89 - HN ILE 19 6.11 +/- 1.34 45.075% * 40.8214% (0.32 3.14 12.38) = 51.338% kept HA2 GLY 30 - HN ILE 19 6.53 +/- 1.12 31.419% * 45.1222% (0.99 1.13 0.31) = 39.555% kept HA PRO 31 - HN ILE 19 7.06 +/- 1.76 23.424% * 13.9334% (0.89 0.39 2.47) = 9.106% kept HA THR 61 - HN ILE 19 18.64 +/- 3.50 0.082% * 0.1230% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1176 (3.88, 8.03, 123.92 ppm): 11 chemical-shift based assignments, quality = 0.901, support = 3.06, residual support = 12.0: HA ASN 89 - HN ILE 19 6.11 +/- 1.34 56.773% * 80.7837% (0.92 3.14 12.38) = 96.586% kept HB3 SER 88 - HN ILE 19 9.03 +/- 1.92 11.252% * 11.8547% (0.56 0.75 0.02) = 2.809% kept HD2 PRO 86 - HN ILE 19 9.79 +/- 1.31 3.675% * 4.5161% (0.92 0.18 0.02) = 0.349% HB2 SER 85 - HN ILE 19 8.60 +/- 2.55 16.093% * 0.5282% (0.94 0.02 0.02) = 0.179% HD2 PRO 116 - HN ILE 19 13.75 +/- 2.36 2.994% * 0.5389% (0.96 0.02 0.02) = 0.034% HA LYS+ 44 - HN ILE 19 13.15 +/- 2.21 1.552% * 0.3922% (0.70 0.02 0.02) = 0.013% HD3 PRO 86 - HN ILE 19 9.29 +/- 1.26 4.205% * 0.1105% (0.20 0.02 0.02) = 0.010% HA VAL 87 - HN ILE 19 12.02 +/- 1.65 0.938% * 0.3836% (0.68 0.02 0.02) = 0.008% HA VAL 125 - HN ILE 19 16.63 +/- 5.74 0.563% * 0.5534% (0.99 0.02 0.02) = 0.007% HB3 SER 77 - HN ILE 19 13.36 +/- 3.12 1.630% * 0.1231% (0.22 0.02 0.02) = 0.004% HA ILE 48 - HN ILE 19 15.76 +/- 1.61 0.325% * 0.2156% (0.38 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 5 structures by 0.74 A, kept. Peak 1177 (3.47, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.636, support = 2.04, residual support = 1.25: HD3 PRO 31 - HN LYS+ 44 10.29 +/- 2.82 14.005% * 72.0465% (0.81 2.68 1.67) = 59.342% kept HA1 GLY 30 - HN LYS+ 44 9.63 +/- 2.80 23.854% * 20.3965% (0.44 1.40 0.78) = 28.614% kept HA ILE 48 - HN LYS+ 44 7.81 +/- 1.13 36.369% * 3.7706% (0.27 0.43 0.40) = 8.065% kept HB3 SER 69 - HN LYS+ 44 9.72 +/- 2.60 24.161% * 2.7706% (0.20 0.42 0.10) = 3.937% kept HA1 GLY 71 - HN LYS+ 44 14.39 +/- 2.41 1.123% * 0.5197% (0.78 0.02 0.02) = 0.034% HA ASN 89 - HN LYS+ 44 18.00 +/- 2.58 0.328% * 0.2498% (0.38 0.02 0.02) = 0.005% HA VAL 80 - HN LYS+ 44 20.58 +/- 3.67 0.159% * 0.2463% (0.37 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 6 structures by 0.86 A, kept. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.605, support = 3.61, residual support = 14.7: HN GLU- 64 - HN VAL 62 4.74 +/- 0.65 42.254% * 79.9159% (0.77 3.27 8.88) = 74.434% kept HN THR 61 - HN VAL 62 4.43 +/- 0.07 57.746% * 20.0841% (0.14 4.60 31.74) = 25.566% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) kept Peak 1180 (3.43, 8.24, 118.99 ppm): 16 chemical-shift based assignments, quality = 0.378, support = 3.9, residual support = 17.5: O HA VAL 80 - HN LYS+ 81 3.54 +/- 0.04 54.985% * 56.8360% (0.17 10.0 4.61 22.06) = 69.126% kept HB THR 79 - HN LYS+ 81 3.75 +/- 0.71 44.369% * 31.3343% (0.84 1.0 2.31 7.21) = 30.752% kept HA ASN 89 - HN THR 106 9.25 +/- 1.83 0.559% * 9.8667% (0.28 1.0 2.19 2.11) = 0.122% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 0.023% * 0.1034% (0.32 1.0 0.02 0.02) = 0.000% HB THR 79 - HN THR 106 18.87 +/- 4.62 0.009% * 0.2368% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN THR 106 16.04 +/- 3.75 0.036% * 0.0495% (0.15 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN LYS+ 81 18.62 +/- 3.47 0.004% * 0.2772% (0.85 1.0 0.02 0.02) = 0.000% HB2 SER 69 - HN THR 106 21.63 +/- 3.38 0.003% * 0.2416% (0.74 1.0 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 81 23.66 +/- 4.70 0.002% * 0.2866% (0.88 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN THR 106 25.10 +/- 5.21 0.001% * 0.1619% (0.50 1.0 0.02 0.02) = 0.000% HA THR 39 - HN THR 106 25.49 +/- 3.55 0.001% * 0.2498% (0.77 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN THR 106 23.80 +/- 6.55 0.003% * 0.0386% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 81 26.71 +/- 4.38 0.001% * 0.1858% (0.57 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 23.37 +/- 4.55 0.002% * 0.0408% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 24.82 +/- 3.84 0.001% * 0.0468% (0.14 1.0 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 81 26.75 +/- 4.67 0.001% * 0.0443% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 2.66, residual support = 8.79: HB3 ASP- 82 - HN LYS+ 81 4.72 +/- 0.25 97.458% * 93.5087% (0.36 2.66 8.79) = 99.968% kept HE2 LYS+ 120 - HN THR 106 12.20 +/- 4.25 2.044% * 1.2464% (0.64 0.02 0.02) = 0.028% HB3 ASP- 82 - HN THR 106 17.00 +/- 4.15 0.375% * 0.6135% (0.32 0.02 0.02) = 0.003% HE2 LYS+ 120 - HN LYS+ 81 21.88 +/- 5.00 0.070% * 1.4301% (0.74 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 106 23.19 +/- 6.41 0.038% * 1.4908% (0.77 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 81 26.11 +/- 5.57 0.016% * 1.7105% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.307, support = 1.4, residual support = 2.67: HG2 LYS+ 78 - HN LYS+ 81 6.81 +/- 1.37 33.471% * 67.4578% (0.30 1.47 2.79) = 95.372% kept QB ALA 91 - HN THR 106 10.42 +/- 2.96 8.493% * 6.6903% (0.45 0.10 0.02) = 2.400% kept HG3 ARG+ 22 - HN THR 106 15.93 +/- 6.73 12.724% * 1.6273% (0.53 0.02 0.02) = 0.875% kept QB ALA 91 - HN LYS+ 81 11.25 +/- 3.14 5.768% * 2.1587% (0.71 0.02 0.02) = 0.526% kept HB2 LEU 17 - HN THR 106 11.69 +/- 2.79 4.045% * 1.3774% (0.45 0.02 0.02) = 0.235% HG3 LYS+ 20 - HN THR 106 14.14 +/- 3.66 2.846% * 1.6862% (0.55 0.02 0.02) = 0.203% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 1.331% * 1.5227% (0.50 0.02 0.02) = 0.086% HB2 LEU 17 - HN LYS+ 81 13.48 +/- 3.68 0.709% * 2.1587% (0.71 0.02 0.02) = 0.065% HG13 ILE 19 - HN GLU- 45 12.79 +/- 3.36 4.298% * 0.1725% (0.06 0.02 0.02) = 0.031% HG13 ILE 19 - HN LYS+ 81 15.68 +/- 2.53 0.279% * 2.6018% (0.85 0.02 0.02) = 0.031% HG13 ILE 19 - HN THR 106 14.94 +/- 2.63 0.399% * 1.6601% (0.54 0.02 0.02) = 0.028% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.680% * 0.9716% (0.32 0.02 0.02) = 0.028% QG2 THR 39 - HN GLU- 45 7.36 +/- 1.09 17.124% * 0.0354% (0.01 0.02 0.02) = 0.026% HB3 LYS+ 20 - HN THR 106 13.96 +/- 3.52 0.898% * 0.6456% (0.21 0.02 0.02) = 0.024% HG3 LYS+ 20 - HN LYS+ 81 17.17 +/- 2.40 0.108% * 2.6425% (0.87 0.02 0.02) = 0.012% HG3 LYS+ 20 - HN GLU- 45 12.68 +/- 2.70 1.162% * 0.1752% (0.06 0.02 0.02) = 0.009% HG3 ARG+ 22 - HN GLU- 45 14.42 +/- 2.58 1.165% * 0.1691% (0.06 0.02 0.02) = 0.008% HB2 LYS+ 20 - HN THR 106 14.06 +/- 3.71 0.689% * 0.2654% (0.09 0.02 0.02) = 0.008% HG2 LYS+ 78 - HN THR 106 19.34 +/- 5.12 0.289% * 0.5868% (0.19 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN LYS+ 81 21.06 +/- 3.75 0.064% * 2.5502% (0.84 0.02 0.02) = 0.007% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 1.453% * 0.1010% (0.03 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN LYS+ 81 17.14 +/- 2.53 0.119% * 1.0118% (0.33 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN LYS+ 81 16.92 +/- 2.60 0.123% * 0.4160% (0.14 0.02 0.02) = 0.002% QG2 THR 39 - HN LYS+ 81 19.50 +/- 3.92 0.091% * 0.5335% (0.17 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN GLU- 45 13.00 +/- 2.41 0.686% * 0.0671% (0.02 0.02 0.02) = 0.002% QB ALA 91 - HN GLU- 45 16.06 +/- 2.36 0.157% * 0.1431% (0.05 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN GLU- 45 13.07 +/- 2.41 0.689% * 0.0276% (0.01 0.02 0.02) = 0.001% HB2 LEU 17 - HN GLU- 45 18.89 +/- 3.03 0.086% * 0.1431% (0.05 0.02 0.02) = 0.001% QG2 THR 39 - HN THR 106 21.33 +/- 2.47 0.027% * 0.3404% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 45 22.39 +/- 4.01 0.028% * 0.0610% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.35 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.0286, support = 3.63, residual support = 25.7: QG2 THR 46 - HN GLU- 45 5.20 +/- 0.79 84.395% * 43.4204% (0.03 3.73 26.54) = 96.929% kept HG2 LYS+ 32 - HN GLU- 45 10.94 +/- 3.83 7.346% * 11.8284% (0.04 0.68 0.18) = 2.298% kept HB3 LEU 74 - HN LYS+ 81 11.04 +/- 2.00 1.479% * 7.0758% (0.87 0.02 0.02) = 0.277% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 1.630% * 5.5238% (0.68 0.02 0.02) = 0.238% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.935% * 3.5246% (0.43 0.02 0.02) = 0.087% HB3 LEU 74 - HN THR 106 14.08 +/- 2.92 0.557% * 4.5149% (0.55 0.02 0.02) = 0.066% HG2 LYS+ 32 - HN THR 106 17.66 +/- 3.67 0.375% * 3.3448% (0.41 0.02 0.02) = 0.033% HG LEU 74 - HN GLU- 45 14.67 +/- 3.47 1.665% * 0.3662% (0.04 0.02 0.02) = 0.016% QG2 THR 46 - HN THR 106 18.85 +/- 4.59 0.238% * 2.2421% (0.27 0.02 0.02) = 0.014% QG2 THR 46 - HN LYS+ 81 20.25 +/- 4.10 0.108% * 3.5137% (0.43 0.02 0.02) = 0.010% HB3 LEU 74 - HN GLU- 45 15.39 +/- 3.50 0.803% * 0.4691% (0.06 0.02 0.02) = 0.010% HG2 LYS+ 32 - HN LYS+ 81 19.53 +/- 3.11 0.063% * 5.2419% (0.64 0.02 0.02) = 0.009% HB2 LYS+ 55 - HN THR 106 25.45 +/- 7.30 0.095% * 3.3448% (0.41 0.02 0.02) = 0.008% HB2 LYS+ 55 - HN GLU- 45 14.75 +/- 2.75 0.306% * 0.3475% (0.04 0.02 0.02) = 0.003% HB2 LYS+ 55 - HN LYS+ 81 29.28 +/- 4.98 0.006% * 5.2419% (0.64 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 4.46, residual support = 32.9: O HA ASN 89 - HN ASN 89 2.47 +/- 0.28 63.101% * 62.8487% (0.76 10.0 5.18 36.37) = 74.840% kept O HA SER 88 - HN ASN 89 2.86 +/- 0.51 36.500% * 36.5264% (0.44 10.0 2.31 22.47) = 25.160% kept HA1 GLY 26 - HN ASN 89 18.45 +/- 5.56 0.299% * 0.0365% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 89 18.16 +/- 5.15 0.053% * 0.0652% (0.79 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 89 10.40 +/- 1.87 0.025% * 0.0813% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 89 10.92 +/- 2.02 0.019% * 0.0560% (0.67 1.0 0.02 0.02) = 0.000% HA THR 38 - HN ASN 89 20.92 +/- 3.65 0.001% * 0.0808% (0.97 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 89 22.76 +/- 4.34 0.001% * 0.0652% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 89 21.93 +/- 3.58 0.001% * 0.0799% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 21.81 +/- 4.74 0.000% * 0.0813% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 24.38 +/- 4.96 0.000% * 0.0786% (0.95 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.91) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.679, support = 0.319, residual support = 0.084: HN ARG+ 84 - HN LEU 17 9.86 +/- 3.69 21.281% * 26.9060% (0.87 0.26 0.17) = 43.346% kept HZ PHE 34 - HN LEU 17 10.32 +/- 3.26 11.175% * 27.3667% (0.43 0.53 0.02) = 23.152% kept QD PHE 34 - HN LEU 17 10.42 +/- 2.96 8.626% * 25.5047% (0.81 0.26 0.02) = 16.654% kept QE PHE 34 - HN LEU 17 9.25 +/- 2.77 14.888% * 13.9182% (0.43 0.27 0.02) = 15.687% kept QD PHE 34 - HN THR 96 9.50 +/- 4.11 17.699% * 0.4362% (0.18 0.02 0.02) = 0.584% kept QE PHE 34 - HN THR 96 9.14 +/- 3.80 16.151% * 0.2300% (0.10 0.02 0.02) = 0.281% HZ PHE 34 - HN THR 96 10.68 +/- 4.15 7.088% * 0.2300% (0.10 0.02 0.02) = 0.123% HZ2 TRP 51 - HN LEU 17 19.59 +/- 3.38 0.719% * 1.0368% (0.43 0.02 0.02) = 0.056% HN VAL 47 - HN LEU 17 17.10 +/- 3.51 0.319% * 2.0556% (0.85 0.02 0.02) = 0.050% HN ILE 48 - HN LEU 17 17.50 +/- 2.75 0.253% * 0.9549% (0.40 0.02 0.02) = 0.018% HN VAL 47 - HN THR 96 16.06 +/- 2.50 0.524% * 0.4560% (0.19 0.02 0.02) = 0.018% HN ARG+ 84 - HN THR 96 16.73 +/- 2.95 0.498% * 0.4631% (0.19 0.02 0.02) = 0.017% HN ILE 48 - HN THR 96 16.15 +/- 2.25 0.493% * 0.2118% (0.09 0.02 0.02) = 0.008% HZ2 TRP 51 - HN THR 96 20.54 +/- 3.40 0.285% * 0.2300% (0.10 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 5 structures by 0.66 A, kept. Not enough support, support cutoff is 0.44 Peak unassigned. Peak 1188 (4.91, 8.96, 124.53 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 4.06, residual support = 33.8: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 60.374% * 37.8913% (0.14 5.29 47.57) = 70.702% kept HA GLN 102 - HN LEU 17 7.29 +/- 3.10 18.770% * 48.5839% (0.83 1.12 0.43) = 28.183% kept HA HIS+ 98 - HN THR 96 8.31 +/- 1.02 4.036% * 4.9548% (0.15 0.63 0.02) = 0.618% kept HA ALA 33 - HN LEU 17 12.85 +/- 3.19 2.091% * 7.2276% (0.83 0.17 0.02) = 0.467% HA SER 69 - HN THR 96 9.11 +/- 3.56 12.817% * 0.0344% (0.03 0.02 0.02) = 0.014% HA HIS+ 98 - HN LEU 17 12.60 +/- 3.35 0.389% * 0.7511% (0.72 0.02 0.02) = 0.009% HA ALA 33 - HN THR 96 12.28 +/- 4.05 0.813% * 0.1813% (0.17 0.02 0.02) = 0.005% HA SER 69 - HN LEU 17 14.92 +/- 2.50 0.226% * 0.1643% (0.16 0.02 0.02) = 0.001% HA GLN 102 - HN THR 96 14.94 +/- 1.65 0.089% * 0.1813% (0.17 0.02 0.02) = 0.000% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.396% * 0.0300% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 26 chemical-shift based assignments, quality = 0.701, support = 4.97, residual support = 43.4: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 57.266% * 59.8251% (0.71 5.29 47.57) = 91.084% kept HA VAL 73 - HN LEU 17 8.84 +/- 2.52 8.486% * 25.5584% (0.90 1.77 0.33) = 5.766% kept HA SER 88 - HN LEU 17 6.64 +/- 1.43 10.683% * 5.0230% (0.16 1.99 0.32) = 1.427% kept HA VAL 73 - HN THR 96 8.04 +/- 2.70 8.402% * 5.7391% (0.19 1.90 0.88) = 1.282% kept HA VAL 94 - HN THR 96 6.01 +/- 0.58 11.411% * 1.4253% (0.04 2.12 8.98) = 0.432% HA LYS+ 117 - HN LEU 17 14.02 +/- 2.40 0.309% * 0.2789% (0.87 0.02 0.02) = 0.002% HA VAL 94 - HN LEU 17 10.18 +/- 2.22 1.013% * 0.0643% (0.20 0.02 0.02) = 0.002% HA THR 38 - HN LEU 17 18.39 +/- 3.61 0.155% * 0.2591% (0.81 0.02 0.02) = 0.001% HA1 GLY 26 - HN LEU 17 17.45 +/- 3.73 0.173% * 0.2314% (0.72 0.02 0.02) = 0.001% HA2 GLY 26 - HN LEU 17 17.07 +/- 3.48 0.113% * 0.2883% (0.90 0.02 0.02) = 0.001% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.302% * 0.0474% (0.15 0.02 0.02) = 0.000% HA THR 38 - HN THR 96 14.65 +/- 3.99 0.246% * 0.0543% (0.17 0.02 0.02) = 0.000% HA SER 88 - HN THR 96 16.40 +/- 3.65 0.961% * 0.0106% (0.03 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 19.45 +/- 3.65 0.047% * 0.2098% (0.66 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 20.04 +/- 5.07 0.027% * 0.2314% (0.72 0.02 0.02) = 0.000% HA ALA 37 - HN THR 96 16.44 +/- 4.38 0.084% * 0.0439% (0.14 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 96 18.34 +/- 4.66 0.076% * 0.0485% (0.15 0.02 0.02) = 0.000% HB THR 61 - HN THR 96 19.40 +/- 4.66 0.141% * 0.0168% (0.05 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 23.02 +/- 5.11 0.012% * 0.1985% (0.62 0.02 0.02) = 0.000% HA TRP 51 - HN LEU 17 20.96 +/- 3.45 0.015% * 0.1295% (0.41 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 96 18.33 +/- 2.68 0.021% * 0.0604% (0.19 0.02 0.02) = 0.000% HB THR 61 - HN LEU 17 21.87 +/- 4.59 0.013% * 0.0803% (0.25 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 96 18.88 +/- 2.58 0.015% * 0.0485% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 96 23.81 +/- 3.45 0.008% * 0.0584% (0.18 0.02 0.02) = 0.000% HA ASN 57 - HN THR 96 22.94 +/- 4.11 0.009% * 0.0416% (0.13 0.02 0.02) = 0.000% HA TRP 51 - HN THR 96 21.17 +/- 2.90 0.008% * 0.0271% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 8 chemical-shift based assignments, quality = 0.648, support = 2.94, residual support = 4.17: HG3 LYS+ 20 - HN VAL 99 7.63 +/- 2.77 25.654% * 45.7887% (0.82 3.18 4.29) = 53.692% kept HG LEU 74 - HN VAL 99 8.77 +/- 3.44 23.386% * 24.8566% (0.47 2.99 5.12) = 26.570% kept HB3 LYS+ 20 - HN VAL 99 7.65 +/- 2.65 20.438% * 12.1048% (0.21 3.36 4.29) = 11.308% kept HG3 ARG+ 22 - HN VAL 99 10.77 +/- 4.18 10.873% * 9.8944% (0.69 0.82 0.02) = 4.917% kept HG13 ILE 19 - HN VAL 99 9.70 +/- 3.42 11.108% * 6.8379% (0.71 0.55 0.57) = 3.472% kept HG2 LYS+ 78 - HN VAL 99 16.54 +/- 6.62 6.497% * 0.0643% (0.18 0.02 0.02) = 0.019% HB2 LEU 17 - HN VAL 99 12.10 +/- 3.49 1.177% * 0.2665% (0.76 0.02 0.23) = 0.014% QB ALA 91 - HN VAL 99 11.70 +/- 2.24 0.868% * 0.1868% (0.53 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 1 structures by 0.31 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.758, support = 2.99, residual support = 5.12: HG LEU 74 - HN VAL 99 8.77 +/- 3.44 78.568% * 99.7985% (0.76 2.99 5.12) = 99.945% kept HB ILE 68 - HN VAL 99 12.16 +/- 2.35 21.432% * 0.2015% (0.23 0.02 0.02) = 0.055% Distance limit 5.50 A violated in 14 structures by 3.54 A, kept. Peak 1193 (1.12, 8.25, 118.98 ppm): 14 chemical-shift based assignments, quality = 0.18, support = 3.48, residual support = 7.21: QG2 THR 79 - HN LYS+ 81 3.44 +/- 0.99 97.775% * 79.6395% (0.18 3.48 7.21) = 99.950% kept HD3 LYS+ 111 - HN THR 106 11.07 +/- 2.82 1.161% * 1.9117% (0.75 0.02 0.02) = 0.028% HG LEU 74 - HN LYS+ 81 11.71 +/- 1.99 0.351% * 1.6441% (0.65 0.02 0.02) = 0.007% HG LEU 74 - HN THR 106 13.71 +/- 3.06 0.112% * 2.4992% (0.99 0.02 0.02) = 0.004% QB ALA 33 - HN THR 106 16.72 +/- 3.94 0.111% * 1.6182% (0.64 0.02 0.02) = 0.002% QB ALA 33 - HN LYS+ 81 17.32 +/- 4.72 0.156% * 1.0646% (0.42 0.02 0.02) = 0.002% QG2 THR 96 - HN LYS+ 81 16.08 +/- 3.21 0.083% * 1.6420% (0.65 0.02 0.02) = 0.002% HD3 LYS+ 111 - HN LYS+ 81 19.12 +/- 5.93 0.095% * 1.2576% (0.50 0.02 0.02) = 0.002% QG2 THR 96 - HN THR 106 16.49 +/- 3.09 0.035% * 2.4960% (0.98 0.02 0.02) = 0.001% QG2 THR 79 - HN THR 106 15.81 +/- 3.63 0.064% * 0.6955% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 106 17.84 +/- 3.62 0.027% * 1.6182% (0.64 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN LYS+ 81 19.73 +/- 2.79 0.012% * 1.0646% (0.42 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 106 21.87 +/- 3.91 0.007% * 1.7183% (0.68 0.02 0.02) = 0.000% QG2 THR 61 - HN LYS+ 81 22.76 +/- 5.08 0.011% * 1.1304% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 12 chemical-shift based assignments, quality = 0.387, support = 1.62, residual support = 1.62: HA ASN 89 - HN THR 106 9.25 +/- 1.83 27.185% * 50.9445% (0.27 2.19 2.11) = 68.553% kept HA MET 118 - HN THR 106 10.96 +/- 4.03 19.100% * 21.5083% (0.68 0.37 0.88) = 20.335% kept HA ASP- 115 - HN THR 106 12.70 +/- 3.19 9.371% * 21.4688% (0.64 0.39 0.02) = 9.958% kept HA PRO 116 - HN THR 106 11.38 +/- 3.29 11.324% * 0.8234% (0.48 0.02 0.02) = 0.462% HA LYS+ 113 - HN THR 106 10.82 +/- 2.20 10.217% * 0.4703% (0.27 0.02 0.02) = 0.238% HA LYS+ 113 - HN LYS+ 81 14.19 +/- 4.85 14.487% * 0.3094% (0.18 0.02 0.02) = 0.222% HA PRO 116 - HN LYS+ 81 14.91 +/- 3.14 3.138% * 0.5417% (0.32 0.02 0.02) = 0.084% HA ASP- 115 - HN LYS+ 81 15.46 +/- 3.93 1.900% * 0.7199% (0.42 0.02 0.02) = 0.068% HA ASN 89 - HN LYS+ 81 13.59 +/- 1.59 2.175% * 0.3060% (0.18 0.02 0.02) = 0.033% HA VAL 40 - HN LYS+ 81 21.96 +/- 4.64 0.511% * 0.8505% (0.50 0.02 0.02) = 0.021% HA MET 118 - HN LYS+ 81 18.24 +/- 3.14 0.458% * 0.7644% (0.45 0.02 0.02) = 0.017% HA VAL 40 - HN THR 106 23.14 +/- 3.60 0.135% * 1.2928% (0.75 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 14 structures by 2.10 A, kept. Peak 1196 (1.38, 8.34, 121.70 ppm): 24 chemical-shift based assignments, quality = 0.102, support = 2.81, residual support = 4.36: HB3 LYS+ 20 - HN VAL 99 7.65 +/- 2.65 22.505% * 30.7123% (0.11 3.36 4.29) = 43.730% kept HB2 LYS+ 20 - HN VAL 99 7.74 +/- 2.31 15.847% * 22.3358% (0.13 1.98 4.29) = 22.394% kept HG LEU 74 - HN VAL 99 8.77 +/- 3.44 18.568% * 16.2668% (0.06 2.99 5.12) = 19.110% kept HD3 LYS+ 20 - HN VAL 99 8.01 +/- 1.77 9.544% * 20.6854% (0.10 2.50 4.29) = 12.491% kept HG3 ARG+ 22 - HN VAL 99 10.77 +/- 4.18 10.511% * 2.0837% (0.03 0.82 0.02) = 1.386% kept HG13 ILE 19 - HN VAL 99 9.70 +/- 3.42 9.742% * 1.2326% (0.03 0.55 0.57) = 0.760% kept HG2 LYS+ 78 - HN VAL 99 16.54 +/- 6.62 4.544% * 0.1905% (0.11 0.02 0.02) = 0.055% HG3 ARG+ 22 - HN GLU- 109 18.00 +/- 7.33 1.193% * 0.2156% (0.13 0.02 0.02) = 0.016% QG2 THR 38 - HN VAL 99 14.03 +/- 3.80 4.760% * 0.0451% (0.03 0.02 0.02) = 0.014% QB ALA 91 - HN GLU- 109 14.17 +/- 3.04 0.344% * 0.3635% (0.21 0.02 0.02) = 0.008% HB2 LYS+ 20 - HN GLU- 109 17.51 +/- 3.79 0.111% * 0.9599% (0.57 0.02 0.02) = 0.007% QG2 THR 39 - HN VAL 99 14.97 +/- 3.96 0.438% * 0.2201% (0.13 0.02 0.02) = 0.006% QB ALA 91 - HN VAL 99 11.70 +/- 2.24 0.921% * 0.0856% (0.05 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN GLU- 109 17.50 +/- 3.54 0.086% * 0.7755% (0.46 0.02 0.02) = 0.004% HG2 LYS+ 78 - HN GLU- 109 21.83 +/- 6.09 0.081% * 0.8089% (0.48 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN GLU- 109 17.62 +/- 4.00 0.082% * 0.7032% (0.41 0.02 0.02) = 0.004% HG LEU 74 - HN GLU- 109 17.65 +/- 2.84 0.066% * 0.4623% (0.27 0.02 0.02) = 0.002% HG13 ILE 19 - HN GLU- 109 18.87 +/- 3.04 0.119% * 0.1917% (0.11 0.02 0.02) = 0.001% QB ALA 42 - HN VAL 99 13.63 +/- 3.24 0.381% * 0.0569% (0.03 0.02 0.02) = 0.001% QG2 THR 39 - HN GLU- 109 23.86 +/- 2.72 0.012% * 0.9346% (0.55 0.02 0.02) = 0.001% QG2 THR 38 - HN GLU- 109 22.23 +/- 4.04 0.023% * 0.1917% (0.11 0.02 0.02) = 0.000% QB ALA 37 - HN VAL 99 17.54 +/- 3.68 0.091% * 0.0451% (0.03 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 109 22.61 +/- 3.09 0.016% * 0.2415% (0.14 0.02 0.02) = 0.000% QB ALA 37 - HN GLU- 109 24.28 +/- 3.91 0.015% * 0.1917% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.23 A, kept. Peak 1197 (4.78, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1198 (4.42, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1199 (4.20, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1200 (2.00, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1201 (1.81, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1202 (2.10, 8.06, 119.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (8.26, 8.26, 120.16 ppm): 2 diagonal assignments: HN MET 118 - HN MET 118 (0.28) kept HN ASN 89 - HN ASN 89 (0.23) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 5.18, residual support = 36.4: O HA ASN 89 - HN ASN 89 2.47 +/- 0.28 96.906% * 97.6463% (0.15 10.0 5.18 36.37) = 99.989% kept HA PRO 116 - HN MET 118 5.31 +/- 0.99 2.076% * 0.3597% (0.57 1.0 0.02 0.02) = 0.008% HA LYS+ 113 - HN MET 118 9.93 +/- 1.90 0.413% * 0.3503% (0.55 1.0 0.02 0.02) = 0.002% HA ASP- 115 - HN MET 118 7.54 +/- 1.34 0.269% * 0.3350% (0.53 1.0 0.02 0.02) = 0.001% HA LYS+ 113 - HN ASN 89 9.39 +/- 2.43 0.162% * 0.3690% (0.58 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN ASN 89 9.42 +/- 1.70 0.089% * 0.3790% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN ASN 89 11.08 +/- 1.77 0.025% * 0.3530% (0.56 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN MET 118 11.83 +/- 1.61 0.015% * 0.0927% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN MET 118 12.42 +/- 3.33 0.024% * 0.0560% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ASN 89 13.06 +/- 2.35 0.021% * 0.0590% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1205 (2.81, 8.26, 120.16 ppm): 16 chemical-shift based assignments, quality = 0.153, support = 2.64, residual support = 36.0: O HB3 ASN 89 - HN ASN 89 3.45 +/- 0.48 86.750% * 80.2174% (0.15 10.0 2.66 36.37) = 98.815% kept HB3 ASN 119 - HN MET 118 6.23 +/- 1.03 4.830% * 17.1842% (0.42 1.0 1.55 5.76) = 1.178% kept HB2 ASN 119 - HN MET 118 5.66 +/- 0.85 7.404% * 0.0413% (0.08 1.0 0.02 5.76) = 0.004% HE3 LYS+ 111 - HN MET 118 12.88 +/- 3.25 0.214% * 0.2947% (0.55 1.0 0.02 0.02) = 0.001% HB3 ASN 119 - HN ASN 89 13.93 +/- 3.59 0.144% * 0.2336% (0.44 1.0 0.02 0.02) = 0.000% HB2 ASN 119 - HN ASN 89 13.51 +/- 3.46 0.491% * 0.0435% (0.08 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 89 14.53 +/- 2.59 0.039% * 0.2687% (0.50 1.0 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 15.51 +/- 2.49 0.028% * 0.3105% (0.58 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN MET 118 11.99 +/- 1.62 0.078% * 0.0761% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 21.46 +/- 4.28 0.005% * 0.2743% (0.51 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 22.01 +/- 4.40 0.006% * 0.2336% (0.44 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN MET 118 22.59 +/- 3.47 0.004% * 0.2551% (0.48 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN MET 118 27.05 +/- 6.20 0.001% * 0.2604% (0.49 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN MET 118 27.61 +/- 6.46 0.001% * 0.2217% (0.42 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 89 23.94 +/- 5.02 0.004% * 0.0435% (0.08 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HN MET 118 28.70 +/- 7.64 0.001% * 0.0413% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.49, 8.49, 124.44 ppm): 2 diagonal assignments: HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) kept Peak 1208 (4.24, 8.49, 124.44 ppm): 28 chemical-shift based assignments, quality = 0.677, support = 4.89, residual support = 50.2: O HA GLU- 18 - HN GLU- 18 2.38 +/- 0.16 73.834% * 71.6547% (0.67 10.0 4.63 50.35) = 89.157% kept HA ASN 89 - HN GLU- 18 4.36 +/- 2.07 23.333% * 27.5740% (0.74 1.0 7.01 49.17) = 10.842% kept HA VAL 73 - HN GLU- 18 7.34 +/- 2.13 1.443% * 0.0381% (0.36 1.0 0.02 0.63) = 0.001% HA LYS+ 108 - HN GLU- 107 5.54 +/- 0.68 0.653% * 0.0172% (0.16 1.0 0.02 7.50) = 0.000% HA LYS+ 110 - HN GLU- 107 7.03 +/- 1.71 0.621% * 0.0086% (0.08 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 18 11.87 +/- 3.59 0.030% * 0.0555% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 10.32 +/- 2.94 0.050% * 0.0265% (0.25 1.0 0.02 0.28) = 0.000% HA ASN 89 - HN GLU- 107 11.71 +/- 1.71 0.009% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 107 13.62 +/- 2.78 0.009% * 0.0124% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 18 13.98 +/- 1.67 0.003% * 0.0385% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 18 16.85 +/- 3.00 0.001% * 0.0769% (0.72 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 18 20.15 +/- 4.65 0.001% * 0.0792% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 14.37 +/- 2.73 0.003% * 0.0161% (0.15 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 18 20.25 +/- 2.48 0.000% * 0.0744% (0.70 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 18 18.19 +/- 2.57 0.001% * 0.0418% (0.39 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 18 15.65 +/- 2.34 0.002% * 0.0122% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 17.22 +/- 3.85 0.003% * 0.0085% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 18 19.95 +/- 2.67 0.001% * 0.0353% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.73 +/- 4.40 0.003% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 18 24.82 +/- 4.64 0.000% * 0.0792% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 26.68 +/- 7.92 0.001% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 23.46 +/- 4.54 0.000% * 0.0451% (0.42 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 25.56 +/- 6.88 0.001% * 0.0177% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 28.04 +/- 8.14 0.000% * 0.0177% (0.17 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 26.90 +/- 5.10 0.000% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 26.47 +/- 3.90 0.000% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 27.09 +/- 4.88 0.000% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 107 23.97 +/- 4.19 0.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (4.38, 8.93, 124.84 ppm): 22 chemical-shift based assignments, quality = 0.39, support = 3.54, residual support = 23.5: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 64.647% * 11.8035% (0.05 5.29 47.57) = 48.496% kept HA VAL 73 - HN THR 96 8.04 +/- 2.70 9.792% * 73.4050% (0.80 1.90 0.88) = 45.682% kept HA VAL 73 - HN LEU 17 8.84 +/- 2.52 9.487% * 5.1235% (0.06 1.77 0.33) = 3.089% kept HA SER 88 - HN LEU 17 6.64 +/- 1.43 12.777% * 3.2668% (0.03 1.99 0.32) = 2.653% kept HA SER 88 - HN THR 96 16.40 +/- 3.65 1.264% * 0.4398% (0.45 0.02 0.02) = 0.035% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.398% * 0.5963% (0.62 0.02 0.02) = 0.015% HA THR 38 - HN THR 96 14.65 +/- 3.99 0.300% * 0.7348% (0.76 0.02 0.02) = 0.014% HA LYS+ 60 - HN THR 96 18.34 +/- 4.66 0.109% * 0.7699% (0.79 0.02 0.02) = 0.005% HA ALA 37 - HN THR 96 16.44 +/- 4.38 0.099% * 0.7768% (0.80 0.02 0.02) = 0.005% HA2 GLY 26 - HN THR 96 18.33 +/- 2.68 0.025% * 0.5336% (0.55 0.02 0.02) = 0.001% HA LYS+ 117 - HN LEU 17 14.02 +/- 2.40 0.382% * 0.0329% (0.03 0.02 0.02) = 0.001% HA THR 38 - HN LEU 17 18.39 +/- 3.61 0.178% * 0.0550% (0.06 0.02 0.02) = 0.001% HA ASN 57 - HN THR 96 22.94 +/- 4.11 0.012% * 0.7751% (0.80 0.02 0.02) = 0.001% HA TRP 51 - HN THR 96 21.17 +/- 2.90 0.010% * 0.6967% (0.72 0.02 0.02) = 0.000% HA2 GLY 26 - HN LEU 17 17.07 +/- 3.48 0.142% * 0.0399% (0.04 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 96 18.88 +/- 2.58 0.018% * 0.2650% (0.27 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 96 23.81 +/- 3.45 0.011% * 0.4398% (0.45 0.02 0.02) = 0.000% HA1 GLY 26 - HN LEU 17 17.45 +/- 3.73 0.219% * 0.0198% (0.02 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 19.45 +/- 3.65 0.061% * 0.0581% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 20.04 +/- 5.07 0.037% * 0.0576% (0.06 0.02 0.02) = 0.000% HA TRP 51 - HN LEU 17 20.96 +/- 3.45 0.019% * 0.0521% (0.05 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 23.02 +/- 5.11 0.013% * 0.0580% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1210 (8.76, 8.97, 124.78 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 4.29, residual support = 23.0: T HN THR 95 - HN THR 96 4.34 +/- 0.39 72.305% * 93.9404% (0.18 10.00 4.30 23.02) = 99.739% kept HN ILE 101 - HN LEU 17 9.27 +/- 3.65 8.096% * 1.7638% (0.13 1.00 0.54 0.02) = 0.210% T HN PHE 34 - HN LEU 17 13.19 +/- 3.41 0.499% * 2.3544% (0.46 10.00 0.02 0.02) = 0.017% T HN THR 95 - HN LEU 17 11.08 +/- 2.59 1.082% * 0.9701% (0.19 10.00 0.02 0.02) = 0.015% HN SER 69 - HN THR 96 8.57 +/- 3.49 16.126% * 0.0570% (0.11 1.00 0.02 0.02) = 0.013% HN PHE 34 - HN THR 96 12.20 +/- 4.22 1.225% * 0.2280% (0.44 1.00 0.02 0.02) = 0.004% HN SER 69 - HN LEU 17 14.40 +/- 3.51 0.514% * 0.0588% (0.11 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN THR 96 13.42 +/- 1.62 0.105% * 0.0635% (0.12 1.00 0.02 0.02) = 0.000% HN VAL 62 - HN THR 96 19.87 +/- 3.77 0.012% * 0.2205% (0.43 1.00 0.02 0.02) = 0.000% HN VAL 62 - HN LEU 17 21.85 +/- 3.63 0.006% * 0.2277% (0.44 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN LEU 17 22.48 +/- 4.61 0.020% * 0.0588% (0.11 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 22.45 +/- 4.08 0.011% * 0.0570% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1211 (4.69, 8.97, 124.78 ppm): 14 chemical-shift based assignments, quality = 0.172, support = 5.05, residual support = 45.1: HA ASN 89 - HN LEU 17 4.66 +/- 0.92 74.125% * 77.9984% (0.16 5.29 47.57) = 94.796% kept HA TYR 83 - HN LEU 17 9.39 +/- 3.68 18.506% * 17.0369% (0.31 0.61 0.02) = 5.169% kept HA TYR 83 - HN THR 96 15.21 +/- 3.50 2.149% * 0.5449% (0.30 0.02 0.02) = 0.019% HA2 GLY 30 - HN LEU 17 10.12 +/- 2.10 2.044% * 0.1264% (0.07 0.02 0.02) = 0.004% HA2 GLY 30 - HN THR 96 10.87 +/- 3.30 2.058% * 0.1224% (0.07 0.02 0.02) = 0.004% HA ASN 89 - HN THR 96 13.55 +/- 2.21 0.506% * 0.2856% (0.16 0.02 0.02) = 0.002% HA THR 61 - HN THR 96 19.23 +/- 3.90 0.123% * 0.7916% (0.44 0.02 0.02) = 0.002% HA ASN 119 - HN LEU 17 16.15 +/- 3.49 0.089% * 0.8120% (0.45 0.02 0.02) = 0.001% HA ASP- 36 - HN THR 96 16.33 +/- 4.94 0.164% * 0.1766% (0.10 0.02 0.02) = 0.000% HA THR 61 - HN LEU 17 21.06 +/- 4.10 0.028% * 0.8174% (0.46 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 15.75 +/- 3.98 0.108% * 0.1621% (0.09 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 17 18.64 +/- 4.27 0.083% * 0.1824% (0.10 0.02 0.02) = 0.000% HA ASN 119 - HN THR 96 25.66 +/- 4.38 0.005% * 0.7863% (0.44 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 24.93 +/- 4.91 0.010% * 0.1570% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1212 (1.88, 8.97, 124.78 ppm): 16 chemical-shift based assignments, quality = 0.411, support = 4.61, residual support = 54.3: HG2 GLU- 18 - HN LEU 17 5.20 +/- 1.28 50.420% * 74.1044% (0.42 4.91 58.54) = 92.653% kept HB3 GLN 102 - HN LEU 17 6.81 +/- 2.87 35.629% * 4.4831% (0.14 0.89 0.43) = 3.961% kept HB3 ARG+ 84 - HN LEU 17 10.50 +/- 3.58 8.219% * 12.1841% (0.41 0.83 0.17) = 2.483% kept HG2 GLU- 18 - HN THR 96 11.17 +/- 3.35 5.081% * 7.1410% (0.41 0.49 0.02) = 0.900% kept HB3 MET 118 - HN LEU 17 14.24 +/- 3.16 0.301% * 0.1591% (0.22 0.02 0.02) = 0.001% HB3 CYS 123 - HN LEU 17 16.39 +/- 4.49 0.089% * 0.2373% (0.33 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN LEU 17 16.05 +/- 3.56 0.058% * 0.3017% (0.42 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN THR 96 18.02 +/- 2.90 0.039% * 0.2838% (0.40 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 14.65 +/- 2.25 0.092% * 0.0977% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 24.79 +/- 5.07 0.023% * 0.2921% (0.41 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 23.57 +/- 5.07 0.012% * 0.2298% (0.32 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 96 23.58 +/- 3.81 0.008% * 0.1540% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 22.09 +/- 4.06 0.017% * 0.0554% (0.08 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 17 24.70 +/- 5.54 0.006% * 0.1115% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 96 25.09 +/- 3.73 0.003% * 0.1079% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 24.39 +/- 3.07 0.004% * 0.0572% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1213 (1.70, 8.97, 124.78 ppm): 6 chemical-shift based assignments, quality = 0.231, support = 0.02, residual support = 0.114: HB VAL 99 - HN THR 96 10.42 +/- 2.19 46.651% * 18.5766% (0.23 0.02 0.02) = 47.593% kept HB VAL 99 - HN LEU 17 11.55 +/- 3.88 41.514% * 19.1828% (0.24 0.02 0.23) = 43.735% kept HB ILE 48 - HN THR 96 16.22 +/- 2.51 6.227% * 12.0440% (0.15 0.02 0.02) = 4.119% kept HB ILE 48 - HN LEU 17 18.06 +/- 2.60 3.576% * 12.4371% (0.16 0.02 0.02) = 2.442% kept HD3 LYS+ 55 - HN LEU 17 22.54 +/- 4.09 1.162% * 19.1828% (0.24 0.02 0.02) = 1.225% kept HD3 LYS+ 55 - HN THR 96 22.91 +/- 3.90 0.869% * 18.5766% (0.23 0.02 0.02) = 0.887% kept Distance limit 5.50 A violated in 18 structures by 3.38 A, eliminated. Peak unassigned. Peak 1214 (1.34, 8.97, 124.78 ppm): 14 chemical-shift based assignments, quality = 0.453, support = 5.6, residual support = 69.3: O HB2 LEU 17 - HN LEU 17 3.18 +/- 0.53 60.652% * 78.2452% (0.46 10.0 5.66 70.94) = 97.376% kept HG13 ILE 19 - HN LEU 17 7.02 +/- 2.50 13.455% * 7.2222% (0.30 1.0 2.85 5.45) = 1.994% kept HG LEU 74 - HN LEU 17 7.22 +/- 2.83 2.904% * 10.1875% (0.27 1.0 4.39 9.80) = 0.607% kept HG LEU 74 - HN THR 96 10.09 +/- 2.36 0.119% * 3.8985% (0.26 1.0 1.73 0.02) = 0.010% QB ALA 91 - HN LEU 17 6.46 +/- 2.25 9.714% * 0.0322% (0.19 1.0 0.02 0.13) = 0.006% QB ALA 103 - HN LEU 17 6.35 +/- 1.94 9.449% * 0.0137% (0.08 1.0 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN LEU 17 8.80 +/- 1.95 1.652% * 0.0702% (0.41 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN THR 96 8.41 +/- 3.68 1.701% * 0.0490% (0.29 1.0 0.02 3.95) = 0.002% HG3 LYS+ 20 - HN THR 96 11.36 +/- 3.20 0.094% * 0.0680% (0.40 1.0 0.02 0.02) = 0.000% QB ALA 91 - HN THR 96 9.93 +/- 1.63 0.138% * 0.0312% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HN THR 96 12.83 +/- 2.54 0.040% * 0.0758% (0.44 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 96 15.64 +/- 4.63 0.039% * 0.0460% (0.27 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 17 13.55 +/- 2.23 0.027% * 0.0475% (0.28 1.0 0.02 0.02) = 0.000% QB ALA 103 - HN THR 96 13.39 +/- 1.97 0.016% * 0.0133% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 1.29, residual support = 32.9: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 10.0 10.00 1.29 32.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1216 (2.16, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (2.17, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1218 (2.21, 7.37, 110.39 ppm): 14 chemical-shift based assignments, quality = 0.368, support = 1.95, residual support = 7.6: HG3 MET 126 - HE22 GLN 102 11.74 +/- 8.21 22.604% * 36.4008% (0.43 2.44 10.70) = 46.163% kept HB2 LYS+ 113 - HE22 GLN 102 8.42 +/- 5.41 34.899% * 13.9999% (0.39 1.02 1.06) = 27.412% kept HG2 MET 126 - HE22 GLN 102 12.30 +/- 8.14 13.808% * 21.7510% (0.31 2.01 10.70) = 16.851% kept HG3 GLU- 75 - HE22 GLN 102 12.20 +/- 5.20 13.791% * 7.2560% (0.11 1.85 7.06) = 5.614% kept HB3 GLU- 75 - HE22 GLN 102 12.06 +/- 4.51 4.644% * 8.7583% (0.06 3.97 7.06) = 2.282% kept HG3 GLU- 18 - HE22 GLN 102 9.69 +/- 3.71 2.380% * 8.3416% (0.33 0.73 0.87) = 1.114% kept HG3 MET 118 - HE22 GLN 102 12.83 +/- 3.72 4.585% * 2.1019% (0.25 0.24 0.02) = 0.541% kept HA1 GLY 58 - HE22 GLN 102 18.36 +/- 6.26 2.445% * 0.1076% (0.15 0.02 0.02) = 0.015% HG3 GLU- 109 - HE22 GLN 102 14.85 +/- 3.97 0.306% * 0.2825% (0.40 0.02 0.02) = 0.005% HG3 GLU- 107 - HE22 GLN 102 14.01 +/- 4.11 0.152% * 0.2407% (0.34 0.02 0.02) = 0.002% HB3 PRO 104 - HE22 GLN 102 9.12 +/- 1.49 0.332% * 0.0623% (0.09 0.02 0.02) = 0.001% HG3 GLU- 54 - HE22 GLN 102 22.83 +/- 7.29 0.026% * 0.3040% (0.43 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 102 19.22 +/- 5.45 0.019% * 0.2522% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HE22 GLN 102 22.99 +/- 6.12 0.009% * 0.1412% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1219 (2.07, 7.37, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.369, support = 3.1, residual support = 5.06: HB3 GLU- 75 - HE22 GLN 102 12.06 +/- 4.51 19.835% * 65.1821% (0.42 3.97 7.06) = 67.811% kept HD3 LYS+ 110 - HE22 GLN 102 9.69 +/- 3.97 16.586% * 18.2449% (0.31 1.50 1.01) = 15.871% kept HB VAL 125 - HE22 GLN 102 13.80 +/- 7.45 24.870% * 10.2040% (0.22 1.19 0.66) = 13.310% kept HB2 LYS+ 110 - HE22 GLN 102 10.76 +/- 4.02 10.128% * 5.1899% (0.27 0.48 1.01) = 2.757% kept HB3 LYS+ 120 - HE22 GLN 102 13.98 +/- 5.29 9.922% * 0.3464% (0.44 0.02 0.02) = 0.180% HB VAL 87 - HE22 GLN 102 11.34 +/- 4.05 8.803% * 0.0881% (0.11 0.02 0.02) = 0.041% HA1 GLY 58 - HE22 GLN 102 18.36 +/- 6.26 9.598% * 0.0557% (0.07 0.02 0.02) = 0.028% HB2 LEU 43 - HE22 GLN 102 16.53 +/- 2.32 0.087% * 0.1859% (0.24 0.02 0.02) = 0.001% HG3 ARG+ 53 - HE22 GLN 102 21.78 +/- 6.47 0.040% * 0.3262% (0.42 0.02 0.02) = 0.001% HB VAL 65 - HE22 GLN 102 20.20 +/- 4.75 0.074% * 0.0787% (0.10 0.02 0.02) = 0.000% HB2 GLU- 45 - HE22 GLN 102 19.43 +/- 4.21 0.056% * 0.0982% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.67 A, kept. Peak 1220 (2.21, 6.64, 110.39 ppm): 14 chemical-shift based assignments, quality = 0.362, support = 1.79, residual support = 7.84: HG3 MET 126 - HE21 GLN 102 12.09 +/- 8.06 22.244% * 35.9024% (0.43 2.18 10.70) = 44.921% kept HB2 LYS+ 113 - HE21 GLN 102 8.56 +/- 5.40 34.062% * 13.0485% (0.39 0.86 1.06) = 25.000% kept HG2 MET 126 - HE21 GLN 102 12.66 +/- 7.94 15.055% * 23.2760% (0.31 1.94 10.70) = 19.711% kept HG3 GLU- 75 - HE21 GLN 102 12.40 +/- 5.74 13.826% * 9.6547% (0.11 2.22 7.06) = 7.509% kept HB3 GLU- 75 - HE21 GLN 102 12.32 +/- 4.94 5.352% * 5.7626% (0.06 2.36 7.06) = 1.735% kept HG3 GLU- 18 - HE21 GLN 102 10.36 +/- 3.72 1.721% * 10.0296% (0.33 0.79 0.87) = 0.971% kept HG3 MET 118 - HE21 GLN 102 13.00 +/- 3.83 2.544% * 0.7861% (0.25 0.08 0.02) = 0.112% HA1 GLY 58 - HE21 GLN 102 18.16 +/- 6.78 3.843% * 0.1192% (0.15 0.02 0.02) = 0.026% HB2 GLU- 50 - HE21 GLN 102 19.24 +/- 5.72 0.385% * 0.2794% (0.36 0.02 0.02) = 0.006% HG3 GLU- 107 - HE21 GLN 102 13.92 +/- 4.08 0.304% * 0.2666% (0.34 0.02 0.02) = 0.005% HG3 GLU- 109 - HE21 GLN 102 14.73 +/- 4.04 0.147% * 0.3129% (0.40 0.02 0.02) = 0.003% HB3 PRO 104 - HE21 GLN 102 9.67 +/- 1.49 0.451% * 0.0690% (0.09 0.02 0.02) = 0.002% HG3 GLU- 54 - HE21 GLN 102 22.66 +/- 7.76 0.038% * 0.3367% (0.43 0.02 0.02) = 0.001% HB3 PRO 52 - HE21 GLN 102 22.89 +/- 6.53 0.027% * 0.1564% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1221 (2.07, 6.64, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.342, support = 1.78, residual support = 4.11: HB3 GLU- 75 - HE21 GLN 102 12.32 +/- 4.94 19.187% * 51.6064% (0.42 2.36 7.06) = 52.471% kept HB VAL 125 - HE21 GLN 102 13.86 +/- 7.64 25.132% * 15.1652% (0.22 1.32 0.66) = 20.197% kept HD3 LYS+ 110 - HE21 GLN 102 9.52 +/- 4.18 21.295% * 15.7845% (0.31 0.98 1.01) = 17.812% kept HB2 LYS+ 110 - HE21 GLN 102 10.56 +/- 4.29 11.005% * 15.8723% (0.27 1.11 1.01) = 9.256% kept HB3 LYS+ 120 - HE21 GLN 102 14.23 +/- 4.93 7.658% * 0.4616% (0.44 0.02 0.02) = 0.187% HA1 GLY 58 - HE21 GLN 102 18.16 +/- 6.78 9.932% * 0.0742% (0.07 0.02 0.02) = 0.039% HB VAL 87 - HE21 GLN 102 12.12 +/- 4.00 5.626% * 0.1174% (0.11 0.02 0.02) = 0.035% HG3 ARG+ 53 - HE21 GLN 102 21.70 +/- 6.94 0.053% * 0.4348% (0.41 0.02 0.02) = 0.001% HB2 LEU 43 - HE21 GLN 102 16.73 +/- 2.07 0.042% * 0.2478% (0.24 0.02 0.02) = 0.001% HB2 GLU- 45 - HE21 GLN 102 19.51 +/- 4.53 0.036% * 0.1309% (0.12 0.02 0.02) = 0.000% HB VAL 65 - HE21 GLN 102 20.08 +/- 4.88 0.035% * 0.1049% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.65 A, kept. Peak 1222 (1.11, 6.64, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 3.08, residual support = 9.64: HG LEU 74 - HE21 GLN 102 9.97 +/- 3.45 48.326% * 95.7046% (0.45 3.11 9.76) = 98.852% kept HD3 LYS+ 111 - HE21 GLN 102 13.76 +/- 4.50 16.564% * 2.3455% (0.27 0.13 0.02) = 0.830% kept QG2 THR 96 - HE21 GLN 102 14.00 +/- 3.00 9.089% * 0.5826% (0.42 0.02 0.02) = 0.113% QG2 THR 61 - HE21 GLN 102 17.46 +/- 4.51 9.524% * 0.5144% (0.37 0.02 0.02) = 0.105% HG3 LYS+ 32 - HE21 GLN 102 14.97 +/- 3.48 6.104% * 0.2998% (0.22 0.02 0.02) = 0.039% QG2 THR 79 - HE21 GLN 102 13.95 +/- 3.99 6.096% * 0.2532% (0.18 0.02 0.02) = 0.033% QB ALA 33 - HE21 GLN 102 15.47 +/- 3.71 4.296% * 0.2998% (0.22 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 13 structures by 3.30 A, kept. Peak 1223 (1.12, 7.37, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.5, residual support = 9.63: HG LEU 74 - HE22 GLN 102 9.46 +/- 3.30 53.578% * 94.0066% (0.45 4.56 9.76) = 98.706% kept HD3 LYS+ 111 - HE22 GLN 102 13.96 +/- 4.18 12.104% * 4.6391% (0.40 0.25 0.02) = 1.100% kept QG2 THR 96 - HE22 GLN 102 13.76 +/- 2.82 9.450% * 0.4044% (0.44 0.02 0.02) = 0.075% HG3 LYS+ 32 - HE22 GLN 102 14.58 +/- 3.31 7.581% * 0.3303% (0.36 0.02 0.02) = 0.049% QB ALA 33 - HE22 GLN 102 15.20 +/- 3.51 4.811% * 0.3303% (0.36 0.02 0.02) = 0.031% QG2 THR 61 - HE22 GLN 102 17.59 +/- 4.29 7.155% * 0.2170% (0.24 0.02 0.02) = 0.030% QG2 THR 79 - HE22 GLN 102 13.65 +/- 3.58 5.321% * 0.0722% (0.08 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 13 structures by 3.26 A, kept. Peak 1224 (7.05, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1225 (7.05, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1227 (0.92, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1228 (0.92, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1229 (0.01, 8.97, 124.78 ppm): 2 chemical-shift based assignments, quality = 0.446, support = 1.92, residual support = 5.18: QG2 ILE 19 - HN LEU 17 6.16 +/- 1.89 55.439% * 78.6486% (0.45 2.20 5.45) = 82.088% kept QG2 ILE 19 - HN THR 96 7.71 +/- 2.77 44.561% * 21.3514% (0.43 0.62 3.95) = 17.912% kept Distance limit 5.50 A violated in 2 structures by 0.27 A, kept. Peak 1230 (6.87, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1231 (7.64, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 12 chemical-shift based assignments, quality = 0.537, support = 1.34, residual support = 42.8: QD2 LEU 90 - HD21 ASN 89 6.05 +/- 1.83 29.112% * 52.3174% (0.49 1.77 46.50) = 65.536% kept QD2 LEU 17 - HD21 ASN 89 5.98 +/- 1.84 26.132% * 22.7245% (0.61 0.62 47.57) = 25.552% kept QG1 VAL 94 - HD21 ASN 89 8.57 +/- 2.82 9.416% * 17.3196% (0.84 0.34 1.98) = 7.017% kept HG LEU 74 - HD21 ASN 89 8.70 +/- 3.52 13.821% * 2.0585% (0.38 0.09 4.82) = 1.224% kept HG2 LYS+ 113 - HD21 ASN 89 11.04 +/- 3.98 7.644% * 1.0894% (0.90 0.02 0.02) = 0.358% HG3 LYS+ 113 - HD21 ASN 89 11.07 +/- 3.84 2.968% * 0.8820% (0.73 0.02 0.02) = 0.113% HB ILE 101 - HD21 ASN 89 10.02 +/- 3.05 3.741% * 0.4559% (0.38 0.02 6.34) = 0.073% QD1 ILE 29 - HD21 ASN 89 13.68 +/- 3.33 0.904% * 1.2120% (1.00 0.02 0.02) = 0.047% QB ALA 93 - HD21 ASN 89 8.82 +/- 2.31 4.253% * 0.1644% (0.14 0.02 1.30) = 0.030% HG2 LYS+ 117 - HD21 ASN 89 13.46 +/- 2.69 0.618% * 0.8344% (0.69 0.02 0.02) = 0.022% HG3 LYS+ 117 - HD21 ASN 89 13.48 +/- 2.73 0.623% * 0.6391% (0.53 0.02 0.02) = 0.017% QD2 LEU 67 - HD21 ASN 89 14.20 +/- 3.85 0.767% * 0.3029% (0.25 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1138 with diagonal assignment : 122 without assignment possibility : 241 with one assignment possibility : 33 with multiple assignment possibilities : 742 with given assignment possibilities : 0 with unique volume contribution : 367 with multiple volume contributions : 408 eliminated by violation filter : 71 Peaks: selected : 1138 without assignment : 332 with assignment : 806 with unique assignment : 460 with multiple assignment : 346 with reference assignment : 617 with identical reference assignment : 366 with compatible reference assignment : 195 with incompatible reference assignment : 32 with additional reference assignment : 24 with additional assignment : 213 Atoms with eliminated volume contribution > 2.5: HN LEU 17 3.8 HN ARG+ 22 4.0 HN THR 24 3.0 HN LEU 43 3.0 HA ILE 48 3.1 HB ILE 48 4.3 HN LYS+ 66 4.0 HA ASN 89 6.5 HN VAL 99 3.0 HN ILE 100 4.0 QG2 THR 106 4.0 HN LYS+ 110 3.2 HN LYS+ 113 4.0 HN CYS 121 4.4